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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
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-
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-
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
C.I. 70800
Ahcovat Brown BR
Amanthrene Brown BR
Benzadone Brown BR
Brown SK
Calcoloid Brown BR
Caledon Dark Brown 3R
Carbanthrene Brown BR
Chemithrene Brown BR
Cibanone Brown BR
Cibanone Brown FBR
C.I. Vat Brown 1
Fenanthren Brown BR
Indanthren Bronze BR
Indanthren Brown BR
Indanthrene Brown BR
Mayvat Brown BR
Mikethrene Brown BR
Nihonthrene Brown BR
Nyanthrene Brown RB
Ostanthren Brown BR
Palanthrene Brown BR
Paradone Red Brown 2RD
Ponsol Brown RBT
Romantrene Brown FBR
Romantrene Brown FGR
Sandothrene Brown NBR
Solanthrene Brown BR
Solanthrene Brown JR
Tinon Brown BR
Tyrian Brown I-BR
Vat Brown SK
Solanthrene Brown F-BR
Vat Brown SKD
Novatic Brown BR
Vat Brown BR
Vat Brown 1
Navinon Brown BR
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 |
|---|
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| 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 |
| LogP | 6.349400000000004 | RDKit |
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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 201.38139999999981 | RDKit |
