2-[[4,6-bis[bis(4,5-dicyano-1-methylimidazol-2-yl)amino]-1,3,5-triazin-2-yl]-(4,5-dicyano-1-methylimidazol-2-yl)amino]-1-methylimidazole-4,5-dicarbonitrile

C39H18N30 — CID 15866261

IUPAC2-[[4,6-bis[bis(4,5-dicyano-1-methylimidazol-2-yl)amino]-1,3,5-triazin-2-yl]-(4,5-dicyano-1-methylimidazol-2-yl)amino]-1-methylimidazole-4,5-dicarbonitrile
SMILESCn1c(N(c2nc(N(c3nc(C#N)c(C#N)n3C)c3nc(C#N)c(C#N)n3C)nc(N(c3nc(C#N)c(C#N)n3C)c3nc(C#N)c(C#N)n3C)n2)c2nc(C#N)c(C#N)n2C)nc(C#N)c1C#N
InChIInChI=1S/C39H18N30/c1-61-25(13-46)19(7-40)52-34(61)67(35-53-20(8-41)26(14-47)62(35)2)31-58-32(68(36-54-21(9-42)27(15-48)63(36)3)37-55-22(10-43)28(16-49)64(37)4)60-33(59-31)69(38-56-23(11-44)29(17-50)65(38)5)39-57-24(12-45)30(18-51)66(39)6/h1-6H3
InChIKeyLGLCHSVXGHJSLZ-UHFFFAOYSA-N
MW906.78 g/mol
LogP1.14
Rot. Bonds9

About 2-[[4,6-bis[bis(4,5-dicyano-1-methylimidazol-2-yl)amino]-1,3,5-triazin-2-yl]-(4,5-dicyano-1-methylimidazol-2-yl)amino]-1-methylimidazole-4,5-dicarbonitrile

2-[[4,6-bis[bis(4,5-dicyano-1-methylimidazol-2-yl)amino]-1,3,5-triazin-2-yl]-(4,5-dicyano-1-methylimidazol-2-yl)amino]-1-methylimidazole-4,5-dicarbonitrile (PubChem CID 15866261) has the molecular formula C39H18N30 and a molecular weight of 906.78 g/mol. Its IUPAC name is 2-[[4,6-bis[bis(4,5-dicyano-1-methylimidazol-2-yl)amino]-1,3,5-triazin-2-yl]-(4,5-dicyano-1-methylimidazol-2-yl)amino]-1-methylimidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name2-[[4,6-bis[bis(4,5-dicyano-1-methylimidazol-2-yl)amino]-1,3,5-triazin-2-yl]-(4,5-dicyano-1-methylimidazol-2-yl)amino]-1-methylimidazole-4,5-dicarbonitrile
PubChem CID15866261
Molecular FormulaC39H18N30
Molecular Weight906.78 g/mol
Exact Mass906.23
IUPAC Name2-[[4,6-bis[bis(4,5-dicyano-1-methylimidazol-2-yl)amino]-1,3,5-triazin-2-yl]-(4,5-dicyano-1-methylimidazol-2-yl)amino]-1-methylimidazole-4,5-dicarbonitrile
SMILESCn1c(N(c2nc(N(c3nc(C#N)c(C#N)n3C)c3nc(C#N)c(C#N)n3C)nc(N(c3nc(C#N)c(C#N)n3C)c3nc(C#N)c(C#N)n3C)n2)c2nc(C#N)c(C#N)n2C)nc(C#N)c1C#N
InChIInChI=1S/C39H18N30/c1-61-25(13-46)19(7-40)52-34(61)67(35-53-20(8-41)26(14-47)62(35)2)31-58-32(68(36-54-21(9-42)27(15-48)63(36)3)37-55-22(10-43)28(16-49)64(37)4)60-33(59-31)69(38-56-23(11-44)29(17-50)65(38)5)39-57-24(12-45)30(18-51)66(39)6/h1-6H3
InChIKeyLGLCHSVXGHJSLZ-UHFFFAOYSA-N
XLogP1.14
TPSA440.79 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds9
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500906.78
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

Analyze 2-[[4,6-bis[bis(4,5-dicyano-1-methylimidazol-2-yl)amino]-1,3,5-triazin-2-yl]-(4,5-dicyano-1-methylimidazol-2-yl)amino]-1-methylimidazole-4,5-dicarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4,6-bis[bis(4,5-dicyano-1-methylimidazol-2-yl)amino]-1,3,5-triazin-2-yl]-(4,5-dicyano-1-methylimidazol-2-yl)amino]-1-methylimidazole-4,5-dicarbonitrile?
The IUPAC name of 2-[[4,6-bis[bis(4,5-dicyano-1-methylimidazol-2-yl)amino]-1,3,5-triazin-2-yl]-(4,5-dicyano-1-methylimidazol-2-yl)amino]-1-methylimidazole-4,5-dicarbonitrile (CID 15866261) is 2-[[4,6-bis[bis(4,5-dicyano-1-methylimidazol-2-yl)amino]-1,3,5-triazin-2-yl]-(4,5-dicyano-1-methylimidazol-2-yl)amino]-1-methylimidazole-4,5-dicarbonitrile.
What is the SMILES notation for 2-[[4,6-bis[bis(4,5-dicyano-1-methylimidazol-2-yl)amino]-1,3,5-triazin-2-yl]-(4,5-dicyano-1-methylimidazol-2-yl)amino]-1-methylimidazole-4,5-dicarbonitrile?
The canonical SMILES for 2-[[4,6-bis[bis(4,5-dicyano-1-methylimidazol-2-yl)amino]-1,3,5-triazin-2-yl]-(4,5-dicyano-1-methylimidazol-2-yl)amino]-1-methylimidazole-4,5-dicarbonitrile is Cn1c(N(c2nc(N(c3nc(C#N)c(C#N)n3C)c3nc(C#N)c(C#N)n3C)nc(N(c3nc(C#N)c(C#N)n3C)c3nc(C#N)c(C#N)n3C)n2)c2nc(C#N)c(C#N)n2C)nc(C#N)c1C#N.
What is the InChIKey of 2-[[4,6-bis[bis(4,5-dicyano-1-methylimidazol-2-yl)amino]-1,3,5-triazin-2-yl]-(4,5-dicyano-1-methylimidazol-2-yl)amino]-1-methylimidazole-4,5-dicarbonitrile?
The InChIKey is LGLCHSVXGHJSLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H18N30/c1-61-25(13-46)19(7-40)52-34(61)67(35-53-20(8-41)26(14-47)62(35)2)31-58-32(68(36-54-21(9-42)27(15-48)63(36)3)37-55-22(10-43)28(16-49)64(37)4)60-33(59-31)69(38-56-23(11-44)29(17-50)65(38)5)39-57-24(12-45)30(18-51)66(39)6/h1-6H3.
What are the key properties of 2-[[4,6-bis[bis(4,5-dicyano-1-methylimidazol-2-yl)amino]-1,3,5-triazin-2-yl]-(4,5-dicyano-1-methylimidazol-2-yl)amino]-1-methylimidazole-4,5-dicarbonitrile?
2-[[4,6-bis[bis(4,5-dicyano-1-methylimidazol-2-yl)amino]-1,3,5-triazin-2-yl]-(4,5-dicyano-1-methylimidazol-2-yl)amino]-1-methylimidazole-4,5-dicarbonitrile has a molecular weight of 906.78 g/mol, XLogP of 1.14, 9 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,6-bis[bis(4,5-dicyano-1-methylimidazol-2-yl)amino]-1,3,5-triazin-2-yl]-(4,5-dicyano-1-methylimidazol-2-yl)amino]-1-methylimidazole-4,5-dicarbonitrile is sourced from PubChem (CID 15866261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).