2-[1,3-bis(3-methylphenyl)-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-ylidene]-1,3-bis(3-methylphenyl)-3a,4,5,6,7,7a-hexahydrobenzimidazole

C42H48N4 — CID 118135713

IUPAC2-[1,3-bis(3-methylphenyl)-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-ylidene]-1,3-bis(3-methylphenyl)-3a,4,5,6,7,7a-hexahydrobenzimidazole
SMILESCc1cccc(N2C(=C3N(c4cccc(C)c4)C4CCCCC4N3c3cccc(C)c3)N(c3cccc(C)c3)C3CCCCC32)c1
InChIInChI=1S/C42H48N4/c1-29-13-9-17-33(25-29)43-37-21-5-6-22-38(37)44(34-18-10-14-30(2)26-34)41(43)42-45(35-19-11-15-31(3)27-35)39-23-7-8-24-40(39)46(42)36-20-12-16-32(4)28-36/h9-20,25-28,37-40H,5-8,21-24H2,1-4H3
InChIKeySUHFMPJHAKIUQP-UHFFFAOYSA-N
MW608.87 g/mol
LogP10.02
Rot. Bonds4

About 2-[1,3-bis(3-methylphenyl)-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-ylidene]-1,3-bis(3-methylphenyl)-3a,4,5,6,7,7a-hexahydrobenzimidazole

2-[1,3-bis(3-methylphenyl)-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-ylidene]-1,3-bis(3-methylphenyl)-3a,4,5,6,7,7a-hexahydrobenzimidazole (PubChem CID 118135713) has the molecular formula C42H48N4 and a molecular weight of 608.87 g/mol. Its IUPAC name is 2-[1,3-bis(3-methylphenyl)-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-ylidene]-1,3-bis(3-methylphenyl)-3a,4,5,6,7,7a-hexahydrobenzimidazole.

Molecular Properties

Compound Name2-[1,3-bis(3-methylphenyl)-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-ylidene]-1,3-bis(3-methylphenyl)-3a,4,5,6,7,7a-hexahydrobenzimidazole
PubChem CID118135713
Molecular FormulaC42H48N4
Molecular Weight608.87 g/mol
Exact Mass608.39
IUPAC Name2-[1,3-bis(3-methylphenyl)-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-ylidene]-1,3-bis(3-methylphenyl)-3a,4,5,6,7,7a-hexahydrobenzimidazole
SMILESCc1cccc(N2C(=C3N(c4cccc(C)c4)C4CCCCC4N3c3cccc(C)c3)N(c3cccc(C)c3)C3CCCCC32)c1
InChIInChI=1S/C42H48N4/c1-29-13-9-17-33(25-29)43-37-21-5-6-22-38(37)44(34-18-10-14-30(2)26-34)41(43)42-45(35-19-11-15-31(3)27-35)39-23-7-8-24-40(39)46(42)36-20-12-16-32(4)28-36/h9-20,25-28,37-40H,5-8,21-24H2,1-4H3
InChIKeySUHFMPJHAKIUQP-UHFFFAOYSA-N
XLogP10.02
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.87
LogP ≤ 510.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[1,3-bis(3-methylphenyl)-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-ylidene]-1,3-bis(3-methylphenyl)-3a,4,5,6,7,7a-hexahydrobenzimidazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1,3-bis(3-methylphenyl)-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-ylidene]-1,3-bis(3-methylphenyl)-3a,4,5,6,7,7a-hexahydrobenzimidazole?
The IUPAC name of 2-[1,3-bis(3-methylphenyl)-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-ylidene]-1,3-bis(3-methylphenyl)-3a,4,5,6,7,7a-hexahydrobenzimidazole (CID 118135713) is 2-[1,3-bis(3-methylphenyl)-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-ylidene]-1,3-bis(3-methylphenyl)-3a,4,5,6,7,7a-hexahydrobenzimidazole.
What is the SMILES notation for 2-[1,3-bis(3-methylphenyl)-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-ylidene]-1,3-bis(3-methylphenyl)-3a,4,5,6,7,7a-hexahydrobenzimidazole?
The canonical SMILES for 2-[1,3-bis(3-methylphenyl)-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-ylidene]-1,3-bis(3-methylphenyl)-3a,4,5,6,7,7a-hexahydrobenzimidazole is Cc1cccc(N2C(=C3N(c4cccc(C)c4)C4CCCCC4N3c3cccc(C)c3)N(c3cccc(C)c3)C3CCCCC32)c1.
What is the InChIKey of 2-[1,3-bis(3-methylphenyl)-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-ylidene]-1,3-bis(3-methylphenyl)-3a,4,5,6,7,7a-hexahydrobenzimidazole?
The InChIKey is SUHFMPJHAKIUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48N4/c1-29-13-9-17-33(25-29)43-37-21-5-6-22-38(37)44(34-18-10-14-30(2)26-34)41(43)42-45(35-19-11-15-31(3)27-35)39-23-7-8-24-40(39)46(42)36-20-12-16-32(4)28-36/h9-20,25-28,37-40H,5-8,21-24H2,1-4H3.
What are the key properties of 2-[1,3-bis(3-methylphenyl)-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-ylidene]-1,3-bis(3-methylphenyl)-3a,4,5,6,7,7a-hexahydrobenzimidazole?
2-[1,3-bis(3-methylphenyl)-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-ylidene]-1,3-bis(3-methylphenyl)-3a,4,5,6,7,7a-hexahydrobenzimidazole has a molecular weight of 608.87 g/mol, XLogP of 10.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-bis(3-methylphenyl)-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-ylidene]-1,3-bis(3-methylphenyl)-3a,4,5,6,7,7a-hexahydrobenzimidazole is sourced from PubChem (CID 118135713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).