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Molecule

Benzadone Brown BR

CAS: 2475-33-4 · C42H18N2O6

2D Structure

3D Structure

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Basic Information

CAS Registry Number
2475-33-4
Molecular Formula
C42H18N2O6
Molecular Mass
646.61 g/mol

Identifiers

CAS Registry Number

2475-33-4

SMILES

O=c1c2ccccc2c(=O)c2c1ccc1c2[nH]c2c3c(=O)c4ccccc4c(=O)c3c3[nH]c4c(ccc5c(=O)c6ccccc6c(=O)c54)c3c12

InChI Key

DCYIADGZPJOOFN-UHFFFAOYSA-N

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

Names and Synonyms

  • Benzadone Brown BR 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
  • 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
  • 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

All Properties

Comprehensive physical and chemical properties

Property Value Source
Molecular Mass 646.61 g/mol CAS Common Chemistry
646.6140000000001 g/mol RDKit
646.614 g/mol RDKit
Canonical SMILES 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 CAS Common Chemistry
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 CAS Common Chemistry
InChI Key InChIKey=DCYIADGZPJOOFN-UHFFFAOYSA-N CAS Common Chemistry
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 CAS Common Chemistry
Heavy Atom Count 50 RDKit
Hydrogen Bond Acceptors 6 RDKit
Hydrogen Bond Donors 2 RDKit
Rotatable Bonds 0 RDKit
Aromatic Ring Count 11 RDKit
Topological Polar Surface Area 133.99999999999997 Ų RDKit
134.0 Ų RDKit
126.42 Ų chempirical lib
LogP 6.349400000000004 RDKit
6.3494 RDKit
Molar Refractivity 201.38139999999981 cm³/mol RDKit
Ring Count 11 RDKit
Formal Charge 0 RDKit
Fraction Csp3 0.0 RDKit
Exact Mass 646.1164862960001 g/mol RDKit

Spectral Data

NMR, IR, and Mass spectral data

Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

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MW = 646.61 g/mol. Edit any field — others recompute live.

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