(2E)-2-(3-naphthalen-1-ylimino-1H-benzo[g]indol-2-ylidene)-2-phenylacetonitrile

C30H19N3 — CID 135507494

IUPAC(2E)-2-(3-naphthalen-1-ylimino-1H-benzo[g]indol-2-ylidene)-2-phenylacetonitrile
SMILESN#C/C(=C1/Nc2c(ccc3ccccc23)/C1=N\c1cccc2ccccc12)c1ccccc1
InChIInChI=1S/C30H19N3/c31-19-26(21-9-2-1-3-10-21)30-29(32-27-16-8-13-20-11-4-6-14-23(20)27)25-18-17-22-12-5-7-15-24(22)28(25)33-30/h1-18,33H/b30-26-,32-29+
InChIKeyZHOBZUSVYJOXJN-DQLZQKBUSA-N
MW421.50 g/mol
LogP7.47
Rot. Bonds2

About (2E)-2-(3-naphthalen-1-ylimino-1H-benzo[g]indol-2-ylidene)-2-phenylacetonitrile

(2E)-2-(3-naphthalen-1-ylimino-1H-benzo[g]indol-2-ylidene)-2-phenylacetonitrile (PubChem CID 135507494) has the molecular formula C30H19N3 and a molecular weight of 421.50 g/mol. Its IUPAC name is (2E)-2-(3-naphthalen-1-ylimino-1H-benzo[g]indol-2-ylidene)-2-phenylacetonitrile.

Molecular Properties

Compound Name(2E)-2-(3-naphthalen-1-ylimino-1H-benzo[g]indol-2-ylidene)-2-phenylacetonitrile
PubChem CID135507494
Molecular FormulaC30H19N3
Molecular Weight421.50 g/mol
Exact Mass421.16
IUPAC Name(2E)-2-(3-naphthalen-1-ylimino-1H-benzo[g]indol-2-ylidene)-2-phenylacetonitrile
SMILESN#C/C(=C1/Nc2c(ccc3ccccc23)/C1=N\c1cccc2ccccc12)c1ccccc1
InChIInChI=1S/C30H19N3/c31-19-26(21-9-2-1-3-10-21)30-29(32-27-16-8-13-20-11-4-6-14-23(20)27)25-18-17-22-12-5-7-15-24(22)28(25)33-30/h1-18,33H/b30-26-,32-29+
InChIKeyZHOBZUSVYJOXJN-DQLZQKBUSA-N
XLogP7.47
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.50
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-(3-oxo-1H-indol-2-ylidene)-2-phenylacetonitrile
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(E)-3-naphthalen-1-yl-2-phenylprop-2-enenitrile
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naphthalen-1-yl-(2-naphthalen-1-ylnaphthalen-1-yl)diazene
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CID 175078571
CID 175078571
naphthalene-1-carbonitrile;sulfane
CID 175607355
2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile;hexahelicene
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(2E,3E)-2,3-bis(hydroxyimino)-3-phenylpropanenitrile
CID 136857277
(2R)-3-oxo-2-phenyl-1H-benzo[g]indole-2-carboxylic acid
CID 175571239
1-naphthalen-1-yl-4-(5-naphthalen-1-ylnaphthalen-1-yl)naphthalene
CID 59169251

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(3-naphthalen-1-ylimino-1H-benzo[g]indol-2-ylidene)-2-phenylacetonitrile?
The IUPAC name of (2E)-2-(3-naphthalen-1-ylimino-1H-benzo[g]indol-2-ylidene)-2-phenylacetonitrile (CID 135507494) is (2E)-2-(3-naphthalen-1-ylimino-1H-benzo[g]indol-2-ylidene)-2-phenylacetonitrile.
What is the SMILES notation for (2E)-2-(3-naphthalen-1-ylimino-1H-benzo[g]indol-2-ylidene)-2-phenylacetonitrile?
The canonical SMILES for (2E)-2-(3-naphthalen-1-ylimino-1H-benzo[g]indol-2-ylidene)-2-phenylacetonitrile is N#C/C(=C1/Nc2c(ccc3ccccc23)/C1=N\c1cccc2ccccc12)c1ccccc1.
What is the InChIKey of (2E)-2-(3-naphthalen-1-ylimino-1H-benzo[g]indol-2-ylidene)-2-phenylacetonitrile?
The InChIKey is ZHOBZUSVYJOXJN-DQLZQKBUSA-N. The full InChI is InChI=1S/C30H19N3/c31-19-26(21-9-2-1-3-10-21)30-29(32-27-16-8-13-20-11-4-6-14-23(20)27)25-18-17-22-12-5-7-15-24(22)28(25)33-30/h1-18,33H/b30-26-,32-29+.
What are the key properties of (2E)-2-(3-naphthalen-1-ylimino-1H-benzo[g]indol-2-ylidene)-2-phenylacetonitrile?
(2E)-2-(3-naphthalen-1-ylimino-1H-benzo[g]indol-2-ylidene)-2-phenylacetonitrile has a molecular weight of 421.50 g/mol, XLogP of 7.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(3-naphthalen-1-ylimino-1H-benzo[g]indol-2-ylidene)-2-phenylacetonitrile is sourced from PubChem (CID 135507494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).