(2E)-2-[(4E)-4-[(4Z)-4-[cyano(isocyano)methylidene]-3-methyl-5-phenylcyclohexa-2,5-dien-1-ylidene]-2-methyl-6-phenylcyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile

C32H20N4 — CID 168853168

IUPAC(2E)-2-[(4E)-4-[(4Z)-4-[cyano(isocyano)methylidene]-3-methyl-5-phenylcyclohexa-2,5-dien-1-ylidene]-2-methyl-6-phenylcyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=c1/c(C)c/c(=c2/cc(C)/c(=C(/C#N)[N+]#[C-])c(-c3ccccc3)c2)cc1-c1ccccc1
InChIInChI=1S/C32H20N4/c1-21-15-25(17-27(23-11-7-5-8-12-23)31(21)29(19-33)35-3)26-16-22(2)32(30(20-34)36-4)28(18-26)24-13-9-6-10-14-24/h5-18H,1-2H3/b26-25+,31-29-,32-30+
InChIKeyFSCLKPSFASHAQK-IGILVRTLSA-N
MW460.54 g/mol
LogP6.03
Rot. Bonds2

About (2E)-2-[(4E)-4-[(4Z)-4-[cyano(isocyano)methylidene]-3-methyl-5-phenylcyclohexa-2,5-dien-1-ylidene]-2-methyl-6-phenylcyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile

(2E)-2-[(4E)-4-[(4Z)-4-[cyano(isocyano)methylidene]-3-methyl-5-phenylcyclohexa-2,5-dien-1-ylidene]-2-methyl-6-phenylcyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile (PubChem CID 168853168) has the molecular formula C32H20N4 and a molecular weight of 460.54 g/mol. Its IUPAC name is (2E)-2-[(4E)-4-[(4Z)-4-[cyano(isocyano)methylidene]-3-methyl-5-phenylcyclohexa-2,5-dien-1-ylidene]-2-methyl-6-phenylcyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name(2E)-2-[(4E)-4-[(4Z)-4-[cyano(isocyano)methylidene]-3-methyl-5-phenylcyclohexa-2,5-dien-1-ylidene]-2-methyl-6-phenylcyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
PubChem CID168853168
Molecular FormulaC32H20N4
Molecular Weight460.54 g/mol
Exact Mass460.17
IUPAC Name(2E)-2-[(4E)-4-[(4Z)-4-[cyano(isocyano)methylidene]-3-methyl-5-phenylcyclohexa-2,5-dien-1-ylidene]-2-methyl-6-phenylcyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=c1/c(C)c/c(=c2/cc(C)/c(=C(/C#N)[N+]#[C-])c(-c3ccccc3)c2)cc1-c1ccccc1
InChIInChI=1S/C32H20N4/c1-21-15-25(17-27(23-11-7-5-8-12-23)31(21)29(19-33)35-3)26-16-22(2)32(30(20-34)36-4)28(18-26)24-13-9-6-10-14-24/h5-18H,1-2H3/b26-25+,31-29-,32-30+
InChIKeyFSCLKPSFASHAQK-IGILVRTLSA-N
XLogP6.03
TPSA56.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.54
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2-[4-[cyano(isocyano)methylidene]-2,3-dimethylanthracen-1-ylidene]-2-isocyanoacetonitrile
CID 74009399
(17E)-17-[cyano(isocyano)methylidene]-14-(2-phenylphenyl)-2,4,7,9-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene-5,6-dicarbonitrile
CID 172528133
(2Z)-2-[(4E)-4-[cyano(isocyano)methylidene]-2,5-difluoro-3,6-bis(3,4,5-trifluorophenyl)cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
CID 123864529
cyanic acid;1,2,3,4-tetramethyl-5-phenylbenzene
CID 172702262
(2Z)-2-[(10E)-2,6-diazido-10-[cyano(isocyano)methylidene]anthracen-9-ylidene]-2-isocyanoacetonitrile
CID 58083832
2-[4-[4-[cyano(isocyano)methylidene]cyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
CID 123585448
2-chloro-3-methyl-6-phenylbenzonitrile
CID 170991765
(Z)-3-[6-[(E)-2-cyano-2-isocyanoethenyl]-3,7-diphenylanthracen-2-yl]-2-isocyanoprop-2-enenitrile
CID 140815733
(9E)-9-[cyano(isocyano)methylidene]-7-(3-phenylphenyl)indeno[1,2-b]pyrazine-2,3-dicarbonitrile
CID 172528137
2-[2-[cyano(isocyano)methylidene]-3,4-dioxocyclobutylidene]-2-isocyanoacetonitrile
CID 76828554
(2Z)-2-[(4E)-2-bromo-4-[cyano(isocyano)methylidene]-5-methylcyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
CID 59650221
2-isocyano-2-[2,3,5-trichloro-4-[cyano(isocyano)methylidene]cyclohexa-2,5-dien-1-ylidene]acetonitrile
CID 76766325

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(4E)-4-[(4Z)-4-[cyano(isocyano)methylidene]-3-methyl-5-phenylcyclohexa-2,5-dien-1-ylidene]-2-methyl-6-phenylcyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of (2E)-2-[(4E)-4-[(4Z)-4-[cyano(isocyano)methylidene]-3-methyl-5-phenylcyclohexa-2,5-dien-1-ylidene]-2-methyl-6-phenylcyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile (CID 168853168) is (2E)-2-[(4E)-4-[(4Z)-4-[cyano(isocyano)methylidene]-3-methyl-5-phenylcyclohexa-2,5-dien-1-ylidene]-2-methyl-6-phenylcyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for (2E)-2-[(4E)-4-[(4Z)-4-[cyano(isocyano)methylidene]-3-methyl-5-phenylcyclohexa-2,5-dien-1-ylidene]-2-methyl-6-phenylcyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for (2E)-2-[(4E)-4-[(4Z)-4-[cyano(isocyano)methylidene]-3-methyl-5-phenylcyclohexa-2,5-dien-1-ylidene]-2-methyl-6-phenylcyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=c1/c(C)c/c(=c2/cc(C)/c(=C(/C#N)[N+]#[C-])c(-c3ccccc3)c2)cc1-c1ccccc1.
What is the InChIKey of (2E)-2-[(4E)-4-[(4Z)-4-[cyano(isocyano)methylidene]-3-methyl-5-phenylcyclohexa-2,5-dien-1-ylidene]-2-methyl-6-phenylcyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile?
The InChIKey is FSCLKPSFASHAQK-IGILVRTLSA-N. The full InChI is InChI=1S/C32H20N4/c1-21-15-25(17-27(23-11-7-5-8-12-23)31(21)29(19-33)35-3)26-16-22(2)32(30(20-34)36-4)28(18-26)24-13-9-6-10-14-24/h5-18H,1-2H3/b26-25+,31-29-,32-30+.
What are the key properties of (2E)-2-[(4E)-4-[(4Z)-4-[cyano(isocyano)methylidene]-3-methyl-5-phenylcyclohexa-2,5-dien-1-ylidene]-2-methyl-6-phenylcyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile?
(2E)-2-[(4E)-4-[(4Z)-4-[cyano(isocyano)methylidene]-3-methyl-5-phenylcyclohexa-2,5-dien-1-ylidene]-2-methyl-6-phenylcyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile has a molecular weight of 460.54 g/mol, XLogP of 6.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(4E)-4-[(4Z)-4-[cyano(isocyano)methylidene]-3-methyl-5-phenylcyclohexa-2,5-dien-1-ylidene]-2-methyl-6-phenylcyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 168853168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).