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NSC 16091

CAS: 475-71-8 | C28H12N2O2

2D Structure

3D Structure

Loading 3D structure...

Basic Information

CAS Registry Number: 475-71-8
Molecular Formula: C28H12N2O2
Molecular Weight: 408.41600000000017 g/mol

Names and Synonyms:

NSC 16091
NSC 39910
Vat Yellow 1
Benzo[h]benz[5,6]acridino[2,1,9,8-klmna]acridine-8,16-dione
Flavanthrone
C.I. 70600
Caledon Paper Yellow GN
Caledon Printing Yellow GN
Caledon Yellow GN
Carbanthrene Printing Yellow G
Carbanthrene Yellow G
Cibanone Yellow FGN
Indanthrene Yellow G
Indanthren Yellow GLP
Indo Yellow Y 35
Mikethrene Yellow G
Monolite Fast Yellow FR
Palanthrene Yellow G
Paradone Yellow G New
Ponsol Yellow G
Ponsol Yellow GD
Romantrene Yellow FG
Sandothrene NGN
Sandothrene Yellow NG
Solanthrene Yellow J
Tinon Yellow GN
Tyrian Yellow I-G
C.I. Vat Yellow 1
Flavanthrene
Indanthren Yellow G
Indofast Yellow Toner
Vat Yellow 1
C.I. Pigment Yellow 24
Monolite Fast Yellow FRS
Cromophtal Yellow A 2R
Indofast Yellow
Paliogen Yellow 1870
C.I. Pigment Yellow 112
Flavanthrone Yellow
Paliogen Yellow L 1870
Monolite Yellow FR
Sandothrene Yellow GN
Pigment Yellow 24
Vat Yellow G
PY 24

Identifiers:

SMILES:
O=c1c2ccccc2c2nc3ccc4c(=O)c5ccccc5c5nc6ccc1c2c6c3c45
InChI:
InChI=1S/C28H12N2O2/c31-27-15-7-3-1-5-13(15)25-21-17(27)9-12-20-23(21)24-19(29-25)11-10-18-22(24)26(30-20)14-6-2-4-8-16(14)28(18)32/h1-12H

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.

External Resources

All Properties

Comprehensive physical and chemical properties

Physical Properties

Property Value Source
molecular_mass 408.42 g/mol Legacy Database
wikipedia_url https://en.wikipedia.org/wiki/Vat_Yellow_1 None Legacy Database
cas-canonical-smile O=C1C=2C=CC=CC2C3=NC4=CC=C5C(=O)C6=CC=CC=C6C=7N=C8C=CC1=C3C8=C4C75 None Legacy Database
cas-inchi InChI=1S/C28H12N2O2/c31-27-15-7-3-1-5-13(15)25-21-17(27)9-12-20-23(21)24-19(29-25)11-10-18-22(24)26(30-20)14-6-2-4-8-16(14)28(18)32/h1-12H None Legacy Database
cas-inchi-key InChIKey=KJPJZBYFYBYKPK-UHFFFAOYSA-N None Legacy Database
cas-name Flavanthrone None Legacy Database
wikipedia-name Vat Yellow 1 None Legacy Database
LogP 5.582800000000002 RDKit

Molecular

Property Value Source
Molecular Weight 408.41600000000017 g/mol RDKit

Exact

Property Value Source
Exact Molecular Weight 408.08987762400005 g/mol RDKit

Heavy

Property Value Source
Heavy Atom Count 32 count RDKit

Hydrogen

Property Value Source
Hydrogen Bond Acceptors 4 count RDKit
Hydrogen Bond Donors 0 count RDKit

Rotatable

Property Value Source
Rotatable Bonds 0 count RDKit

Aromatic

Property Value Source
Aromatic Ring Count 8 count RDKit

Topological

Property Value Source
Topological Polar Surface Area 59.92 Ų RDKit

Molar

Property Value Source
Molar Refractivity 130.672 RDKit

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