2-[[5-cyano-4-[[4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-1H-imidazol-2-yl]diazenyl]-1H-imidazole-4,5-dicarbonitrile

C33H30N14 — CID 153162645

IUPAC2-[[5-cyano-4-[[4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-1H-imidazol-2-yl]diazenyl]-1H-imidazole-4,5-dicarbonitrile
SMILESCc1cc(C)c(Nc2cc(C)c(/N=N/c3nc(N=Nc4nc(C#N)c(C#N)[nH]4)[nH]c3C#N)c(Nc3c(C)cc(C)cc3C)n2)c(C)c1
InChIInChI=1S/C33H30N14/c1-16-8-18(3)27(19(4)9-16)40-26-12-22(7)29(31(41-26)42-28-20(5)10-17(2)11-21(28)6)44-45-30-25(15-36)39-33(43-30)47-46-32-37-23(13-34)24(14-35)38-32/h8-12H,1-7H3,(H,37,38)(H,39,43)(H2,40,41,42)/b45-44+,47-46?
InChIKeyWCQOMCDFEIPNLP-MDTKHEPZSA-N
MW622.70 g/mol
LogP8.62
Rot. Bonds8

About 2-[[5-cyano-4-[[4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-1H-imidazol-2-yl]diazenyl]-1H-imidazole-4,5-dicarbonitrile

2-[[5-cyano-4-[[4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-1H-imidazol-2-yl]diazenyl]-1H-imidazole-4,5-dicarbonitrile (PubChem CID 153162645) has the molecular formula C33H30N14 and a molecular weight of 622.70 g/mol. Its IUPAC name is 2-[[5-cyano-4-[[4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-1H-imidazol-2-yl]diazenyl]-1H-imidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name2-[[5-cyano-4-[[4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-1H-imidazol-2-yl]diazenyl]-1H-imidazole-4,5-dicarbonitrile
PubChem CID153162645
Molecular FormulaC33H30N14
Molecular Weight622.70 g/mol
Exact Mass622.28
IUPAC Name2-[[5-cyano-4-[[4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-1H-imidazol-2-yl]diazenyl]-1H-imidazole-4,5-dicarbonitrile
SMILESCc1cc(C)c(Nc2cc(C)c(/N=N/c3nc(N=Nc4nc(C#N)c(C#N)[nH]4)[nH]c3C#N)c(Nc3c(C)cc(C)cc3C)n2)c(C)c1
InChIInChI=1S/C33H30N14/c1-16-8-18(3)27(19(4)9-16)40-26-12-22(7)29(31(41-26)42-28-20(5)10-17(2)11-21(28)6)44-45-30-25(15-36)39-33(43-30)47-46-32-37-23(13-34)24(14-35)38-32/h8-12H,1-7H3,(H,37,38)(H,39,43)(H2,40,41,42)/b45-44+,47-46?
InChIKeyWCQOMCDFEIPNLP-MDTKHEPZSA-N
XLogP8.62
TPSA215.12 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500622.70
LogP ≤ 58.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

3-(2,4,6-trimethylanilino)pyrazine-2-carbonitrile
CID 62684183
methyl 2-[[2-[3-tert-butyl-4-cyano-5-[[4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]sulfonyl-(2-ethoxy-2-oxoethyl)amino]acetate
CID 24849289
5-[(2,5-dichloro-4-methylsulfonylphenyl)diazenyl]-4-methyl-2,6-bis(2,4,6-trimethylanilino)pyridine-3-carbonitrile
CID 140502490
2-(2,4,6-trimethylanilino)pyrimidine-4-carbonitrile
CID 107543299
4-N-tert-butyl-2-methyl-6-N-(2,4,6-trimethylphenyl)pyrimidine-4,6-diamine
CID 112875926
2-N,6-N-bis(2,6-dimethylphenyl)-4-methylpyridine-2,3,6-triamine
CID 135191670
6-chloro-4-N-(2,4,6-trimethylphenyl)pyrimidine-2,4-diamine
CID 10220898
2-methyl-6-(4-methylpiperidin-1-yl)-N-(2,4,6-trimethylphenyl)pyrimidin-4-amine
CID 112869240
5-methyl-3-(prop-2-enylamino)-6-[(2,4,6-trimethylphenyl)iminomethyl]pyrazine-2-carbonitrile
CID 101148770
4-N,4-N-diethyl-2-methyl-6-N-(2,4,6-trimethylphenyl)pyrimidine-4,6-diamine
CID 112875669
sodium;3-amino-5-tert-butyl-1H-pyrazole-4-carbonitrile;[2-[3-tert-butyl-4-cyano-5-[[4-methyl-2-(2,4,6-trimethylanilino)-6-(2,4,6-trimethyl-N-(6-phosphono-1,3-benzothiazol-2-yl)anilino)-3-pyridinyl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-6-yl]phosphonic acid;5-tert-butyl-3-[[4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-1H-pyrazole-4-carbonitrile;(2-chloro-1,3-benzothiazol-6-yl)phosphonic acid;4-methyl-2-N,6-N-bis(2,4,6-trimethylphenyl)pyridine-2,6-diamine;nitrite;hydrochloride
CID 161191439
4-(2,4,6-trimethylanilino)thiophene-3-carbonitrile
CID 157403563

Frequently Asked Questions

What is the IUPAC name of 2-[[5-cyano-4-[[4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-1H-imidazol-2-yl]diazenyl]-1H-imidazole-4,5-dicarbonitrile?
The IUPAC name of 2-[[5-cyano-4-[[4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-1H-imidazol-2-yl]diazenyl]-1H-imidazole-4,5-dicarbonitrile (CID 153162645) is 2-[[5-cyano-4-[[4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-1H-imidazol-2-yl]diazenyl]-1H-imidazole-4,5-dicarbonitrile.
What is the SMILES notation for 2-[[5-cyano-4-[[4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-1H-imidazol-2-yl]diazenyl]-1H-imidazole-4,5-dicarbonitrile?
The canonical SMILES for 2-[[5-cyano-4-[[4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-1H-imidazol-2-yl]diazenyl]-1H-imidazole-4,5-dicarbonitrile is Cc1cc(C)c(Nc2cc(C)c(/N=N/c3nc(N=Nc4nc(C#N)c(C#N)[nH]4)[nH]c3C#N)c(Nc3c(C)cc(C)cc3C)n2)c(C)c1.
What is the InChIKey of 2-[[5-cyano-4-[[4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-1H-imidazol-2-yl]diazenyl]-1H-imidazole-4,5-dicarbonitrile?
The InChIKey is WCQOMCDFEIPNLP-MDTKHEPZSA-N. The full InChI is InChI=1S/C33H30N14/c1-16-8-18(3)27(19(4)9-16)40-26-12-22(7)29(31(41-26)42-28-20(5)10-17(2)11-21(28)6)44-45-30-25(15-36)39-33(43-30)47-46-32-37-23(13-34)24(14-35)38-32/h8-12H,1-7H3,(H,37,38)(H,39,43)(H2,40,41,42)/b45-44+,47-46?.
What are the key properties of 2-[[5-cyano-4-[[4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-1H-imidazol-2-yl]diazenyl]-1H-imidazole-4,5-dicarbonitrile?
2-[[5-cyano-4-[[4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-1H-imidazol-2-yl]diazenyl]-1H-imidazole-4,5-dicarbonitrile has a molecular weight of 622.70 g/mol, XLogP of 8.62, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-cyano-4-[[4-methyl-2,6-bis(2,4,6-trimethylanilino)-3-pyridinyl]diazenyl]-1H-imidazol-2-yl]diazenyl]-1H-imidazole-4,5-dicarbonitrile is sourced from PubChem (CID 153162645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).