1-[[2-[[4,5-dicyano-2-[[2-(diethylamino)-4-ethyl-1,3-thiazol-5-yl]diazenyl]imidazol-1-yl]methyl]phenyl]methyl]-2-[[2-(diethylamino)-4-methyl-1,3-thiazol-5-yl]diazenyl]imidazole-4,5-dicarbonitrile

C35H36N16S2 — CID 91601509

IUPAC1-[[2-[[4,5-dicyano-2-[[2-(diethylamino)-4-ethyl-1,3-thiazol-5-yl]diazenyl]imidazol-1-yl]methyl]phenyl]methyl]-2-[[2-(diethylamino)-4-methyl-1,3-thiazol-5-yl]diazenyl]imidazole-4,5-dicarbonitrile
SMILESCCc1nc(N(CC)CC)sc1N=Nc1nc(C#N)c(C#N)n1Cc1ccccc1Cn1c(N=Nc2sc(N(CC)CC)nc2C)nc(C#N)c1C#N
InChIInChI=1S/C35H36N16S2/c1-7-25-31(53-35(43-25)49(10-4)11-5)45-47-33-42-27(17-37)29(19-39)51(33)21-24-15-13-12-14-23(24)20-50-28(18-38)26(16-36)41-32(50)46-44-30-22(6)40-34(52-30)48(8-2)9-3/h12-15H,7-11,20-21H2,1-6H3
InChIKeyPCAGNIMANLNUGI-UHFFFAOYSA-N
MW744.92 g/mol
LogP7.97
Rot. Bonds15

About 1-[[2-[[4,5-dicyano-2-[[2-(diethylamino)-4-ethyl-1,3-thiazol-5-yl]diazenyl]imidazol-1-yl]methyl]phenyl]methyl]-2-[[2-(diethylamino)-4-methyl-1,3-thiazol-5-yl]diazenyl]imidazole-4,5-dicarbonitrile

1-[[2-[[4,5-dicyano-2-[[2-(diethylamino)-4-ethyl-1,3-thiazol-5-yl]diazenyl]imidazol-1-yl]methyl]phenyl]methyl]-2-[[2-(diethylamino)-4-methyl-1,3-thiazol-5-yl]diazenyl]imidazole-4,5-dicarbonitrile (PubChem CID 91601509) has the molecular formula C35H36N16S2 and a molecular weight of 744.92 g/mol. Its IUPAC name is 1-[[2-[[4,5-dicyano-2-[[2-(diethylamino)-4-ethyl-1,3-thiazol-5-yl]diazenyl]imidazol-1-yl]methyl]phenyl]methyl]-2-[[2-(diethylamino)-4-methyl-1,3-thiazol-5-yl]diazenyl]imidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name1-[[2-[[4,5-dicyano-2-[[2-(diethylamino)-4-ethyl-1,3-thiazol-5-yl]diazenyl]imidazol-1-yl]methyl]phenyl]methyl]-2-[[2-(diethylamino)-4-methyl-1,3-thiazol-5-yl]diazenyl]imidazole-4,5-dicarbonitrile
PubChem CID91601509
Molecular FormulaC35H36N16S2
Molecular Weight744.92 g/mol
Exact Mass744.28
IUPAC Name1-[[2-[[4,5-dicyano-2-[[2-(diethylamino)-4-ethyl-1,3-thiazol-5-yl]diazenyl]imidazol-1-yl]methyl]phenyl]methyl]-2-[[2-(diethylamino)-4-methyl-1,3-thiazol-5-yl]diazenyl]imidazole-4,5-dicarbonitrile
SMILESCCc1nc(N(CC)CC)sc1N=Nc1nc(C#N)c(C#N)n1Cc1ccccc1Cn1c(N=Nc2sc(N(CC)CC)nc2C)nc(C#N)c1C#N
InChIInChI=1S/C35H36N16S2/c1-7-25-31(53-35(43-25)49(10-4)11-5)45-47-33-42-27(17-37)29(19-39)51(33)21-24-15-13-12-14-23(24)20-50-28(18-38)26(16-36)41-32(50)46-44-30-22(6)40-34(52-30)48(8-2)9-3/h12-15H,7-11,20-21H2,1-6H3
InChIKeyPCAGNIMANLNUGI-UHFFFAOYSA-N
XLogP7.97
TPSA212.50 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500744.92
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 1-[[2-[[4,5-dicyano-2-[[2-(diethylamino)-4-ethyl-1,3-thiazol-5-yl]diazenyl]imidazol-1-yl]methyl]phenyl]methyl]-2-[[2-(diethylamino)-4-methyl-1,3-thiazol-5-yl]diazenyl]imidazole-4,5-dicarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[[4,5-dicyano-2-[[2-(diethylamino)-4-ethyl-1,3-thiazol-5-yl]diazenyl]imidazol-1-yl]methyl]phenyl]methyl]-2-[[2-(diethylamino)-4-methyl-1,3-thiazol-5-yl]diazenyl]imidazole-4,5-dicarbonitrile?
The IUPAC name of 1-[[2-[[4,5-dicyano-2-[[2-(diethylamino)-4-ethyl-1,3-thiazol-5-yl]diazenyl]imidazol-1-yl]methyl]phenyl]methyl]-2-[[2-(diethylamino)-4-methyl-1,3-thiazol-5-yl]diazenyl]imidazole-4,5-dicarbonitrile (CID 91601509) is 1-[[2-[[4,5-dicyano-2-[[2-(diethylamino)-4-ethyl-1,3-thiazol-5-yl]diazenyl]imidazol-1-yl]methyl]phenyl]methyl]-2-[[2-(diethylamino)-4-methyl-1,3-thiazol-5-yl]diazenyl]imidazole-4,5-dicarbonitrile.
What is the SMILES notation for 1-[[2-[[4,5-dicyano-2-[[2-(diethylamino)-4-ethyl-1,3-thiazol-5-yl]diazenyl]imidazol-1-yl]methyl]phenyl]methyl]-2-[[2-(diethylamino)-4-methyl-1,3-thiazol-5-yl]diazenyl]imidazole-4,5-dicarbonitrile?
The canonical SMILES for 1-[[2-[[4,5-dicyano-2-[[2-(diethylamino)-4-ethyl-1,3-thiazol-5-yl]diazenyl]imidazol-1-yl]methyl]phenyl]methyl]-2-[[2-(diethylamino)-4-methyl-1,3-thiazol-5-yl]diazenyl]imidazole-4,5-dicarbonitrile is CCc1nc(N(CC)CC)sc1N=Nc1nc(C#N)c(C#N)n1Cc1ccccc1Cn1c(N=Nc2sc(N(CC)CC)nc2C)nc(C#N)c1C#N.
What is the InChIKey of 1-[[2-[[4,5-dicyano-2-[[2-(diethylamino)-4-ethyl-1,3-thiazol-5-yl]diazenyl]imidazol-1-yl]methyl]phenyl]methyl]-2-[[2-(diethylamino)-4-methyl-1,3-thiazol-5-yl]diazenyl]imidazole-4,5-dicarbonitrile?
The InChIKey is PCAGNIMANLNUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N16S2/c1-7-25-31(53-35(43-25)49(10-4)11-5)45-47-33-42-27(17-37)29(19-39)51(33)21-24-15-13-12-14-23(24)20-50-28(18-38)26(16-36)41-32(50)46-44-30-22(6)40-34(52-30)48(8-2)9-3/h12-15H,7-11,20-21H2,1-6H3.
What are the key properties of 1-[[2-[[4,5-dicyano-2-[[2-(diethylamino)-4-ethyl-1,3-thiazol-5-yl]diazenyl]imidazol-1-yl]methyl]phenyl]methyl]-2-[[2-(diethylamino)-4-methyl-1,3-thiazol-5-yl]diazenyl]imidazole-4,5-dicarbonitrile?
1-[[2-[[4,5-dicyano-2-[[2-(diethylamino)-4-ethyl-1,3-thiazol-5-yl]diazenyl]imidazol-1-yl]methyl]phenyl]methyl]-2-[[2-(diethylamino)-4-methyl-1,3-thiazol-5-yl]diazenyl]imidazole-4,5-dicarbonitrile has a molecular weight of 744.92 g/mol, XLogP of 7.97, 15 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[[4,5-dicyano-2-[[2-(diethylamino)-4-ethyl-1,3-thiazol-5-yl]diazenyl]imidazol-1-yl]methyl]phenyl]methyl]-2-[[2-(diethylamino)-4-methyl-1,3-thiazol-5-yl]diazenyl]imidazole-4,5-dicarbonitrile is sourced from PubChem (CID 91601509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).