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16,23-Dihydronaphth[2′,3′:6,7]Indolo[2,3-C]Dinaphtho[2,3-A:2′,3′-I]Carbazole-5,10,15,17,22,24-Hexone
CAS: 2475-33-4 | C42H18N2O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2475-33-4
Molecular Formula:
C42H18N2O6
Molecular Weight:
646.6140000000001 g/mol
Names and Synonyms:
16,23-Dihydronaphth[2′,3′:6,7]Indolo[2,3-C]Dinaphtho[2,3-A:2′,3′-I]Carbazole-5,10,15,17,22,24-Hexone
Synonym
Naphth[2′,3′:6,7]indolo[2,3-c]dinaphtho[2,3-a:2′,3′-i]carbazole-5,10,15,17,22,24-hexone, 16,23-dihydro-
Synonym
Dinaphtho[2,3-a:2′,3′-i]naphth[2′,3′:6,7]indolo[2,3-c]carbazole-5,10,15,17,22,24-hexone, 16,23-dihydro-
Synonym
16,23-Dihydronaphth[2′,3′:6,7]indolo[2,3-c]dinaphtho[2,3-a:2′,3′-i]carbazole-5,10,15,17,22,24-hexone
Synonym
C.I. 70800
Synonym
Ahcovat Brown BR
Synonym
Amanthrene Brown BR
Synonym
Benzadone Brown BR
Synonym
Brown SK
Synonym
Calcoloid Brown BR
Synonym
Caledon Dark Brown 3R
Synonym
Carbanthrene Brown BR
Synonym
Chemithrene Brown BR
Synonym
Cibanone Brown BR
Synonym
Cibanone Brown FBR
Synonym
C.I. Vat Brown 1
Synonym
Fenanthren Brown BR
Synonym
Indanthren Bronze BR
Synonym
Indanthren Brown BR
Synonym
Indanthrene Brown BR
Synonym
Mayvat Brown BR
Synonym
Mikethrene Brown BR
Synonym
Nihonthrene Brown BR
Synonym
Nyanthrene Brown RB
Synonym
Ostanthren Brown BR
Synonym
Palanthrene Brown BR
Synonym
Paradone Red Brown 2RD
Synonym
Ponsol Brown RBT
Synonym
Romantrene Brown FBR
Synonym
Romantrene Brown FGR
Synonym
Sandothrene Brown NBR
Synonym
Solanthrene Brown BR
Synonym
Solanthrene Brown JR
Synonym
Tinon Brown BR
Synonym
Tyrian Brown I-BR
Synonym
Vat Brown SK
Synonym
Solanthrene Brown F-BR
Synonym
Vat Brown SKD
Synonym
Novatic Brown BR
Synonym
Vat Brown BR
Synonym
Vat Brown 1
Synonym
Navinon Brown BR
Synonym
Identifiers:
SMILES:
O=c1c2ccccc2c(=O)c2c1ccc1c2[nH]c2c3c(=O)c4ccccc4c(=O)c3c3[nH]c4c(ccc5c(=O)c6ccccc6c(=O)c54)c3c12
InChI:
InChI=1S/C42H18N2O6/c45-37-17-7-1-3-9-19(17)39(47)29-25(37)15-13-23-27-28-24-14-16-26-30(40(48)20-10-4-2-8-18(20)38(26)46)34(24)44-36(28)32-31(35(27)43-33(23)29)41(49)21-11-5-6-12-22(21)42(32)50/h1-16,43-44H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 646.6140000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 646.1164862960001 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 50 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 6 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 11 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 133.99999999999997 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 6.349400000000004 | RDKit |
| molecular_mass | 646.61 g/mol | Legacy Database |
| cas-canonical-smile | O=C1C=2C=CC=CC2C(=O)C3=C1C=CC4=C3NC=5C=6C(=O)C=7C=CC=CC7C(=O)C6C=8NC=9C(=CC=C%10C(=O)C=%11C=CC=CC%11C(=O)C%109)C8C45 None | Legacy Database |
| cas-inchi | InChI=1S/C42H18N2O6/c45-37-17-7-1-3-9-19(17)39(47)29-25(37)15-13-23-27-28-24-14-16-26-30(40(48)20-10-4-2-8-18(20)38(26)46)34(24)44-36(28)32-31(35(27)43-33(23)29)41(49)21-11-5-6-12-22(21)42(32)50/h1-16,43-44H None | Legacy Database |
| cas-inchi-key | InChIKey=DCYIADGZPJOOFN-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 16,23-Dihydronaphth[2′,3′:6,7]indolo[2,3-c]dinaphtho[2,3-a:2′,3′-i]carbazole-5,10,15,17,22,24-hexone None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 201.38139999999981 | RDKit |