1,3-bis[4-(5,6-dimethyl-1H-benzimidazol-2-yl)phenyl]urea

C31H28N6O — CID 11179557

IUPAC1,3-bis[4-(5,6-dimethyl-1H-benzimidazol-2-yl)phenyl]urea
SMILESCc1cc2nc(-c3ccc(NC(=O)Nc4ccc(-c5nc6cc(C)c(C)cc6[nH]5)cc4)cc3)[nH]c2cc1C
InChIInChI=1S/C31H28N6O/c1-17-13-25-26(14-18(17)2)35-29(34-25)21-5-9-23(10-6-21)32-31(38)33-24-11-7-22(8-12-24)30-36-27-15-19(3)20(4)16-28(27)37-30/h5-16H,1-4H3,(H,34,35)(H,36,37)(H2,32,33,38)
InChIKeyHCGJPCCNPPBVAZ-UHFFFAOYSA-N
MW500.61 g/mol
LogP7.65
Rot. Bonds4

About 1,3-bis[4-(5,6-dimethyl-1H-benzimidazol-2-yl)phenyl]urea

1,3-bis[4-(5,6-dimethyl-1H-benzimidazol-2-yl)phenyl]urea (PubChem CID 11179557) has the molecular formula C31H28N6O and a molecular weight of 500.61 g/mol. Its IUPAC name is 1,3-bis[4-(5,6-dimethyl-1H-benzimidazol-2-yl)phenyl]urea.

Molecular Properties

Compound Name1,3-bis[4-(5,6-dimethyl-1H-benzimidazol-2-yl)phenyl]urea
PubChem CID11179557
Molecular FormulaC31H28N6O
Molecular Weight500.61 g/mol
Exact Mass500.23
IUPAC Name1,3-bis[4-(5,6-dimethyl-1H-benzimidazol-2-yl)phenyl]urea
SMILESCc1cc2nc(-c3ccc(NC(=O)Nc4ccc(-c5nc6cc(C)c(C)cc6[nH]5)cc4)cc3)[nH]c2cc1C
InChIInChI=1S/C31H28N6O/c1-17-13-25-26(14-18(17)2)35-29(34-25)21-5-9-23(10-6-21)32-31(38)33-24-11-7-22(8-12-24)30-36-27-15-19(3)20(4)16-28(27)37-30/h5-16H,1-4H3,(H,34,35)(H,36,37)(H2,32,33,38)
InChIKeyHCGJPCCNPPBVAZ-UHFFFAOYSA-N
XLogP7.65
TPSA98.49 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.61
LogP ≤ 57.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[4-(5,6-dimethyl-1H-benzimidazol-2-yl)phenyl]urea?
The IUPAC name of 1,3-bis[4-(5,6-dimethyl-1H-benzimidazol-2-yl)phenyl]urea (CID 11179557) is 1,3-bis[4-(5,6-dimethyl-1H-benzimidazol-2-yl)phenyl]urea.
What is the SMILES notation for 1,3-bis[4-(5,6-dimethyl-1H-benzimidazol-2-yl)phenyl]urea?
The canonical SMILES for 1,3-bis[4-(5,6-dimethyl-1H-benzimidazol-2-yl)phenyl]urea is Cc1cc2nc(-c3ccc(NC(=O)Nc4ccc(-c5nc6cc(C)c(C)cc6[nH]5)cc4)cc3)[nH]c2cc1C.
What is the InChIKey of 1,3-bis[4-(5,6-dimethyl-1H-benzimidazol-2-yl)phenyl]urea?
The InChIKey is HCGJPCCNPPBVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N6O/c1-17-13-25-26(14-18(17)2)35-29(34-25)21-5-9-23(10-6-21)32-31(38)33-24-11-7-22(8-12-24)30-36-27-15-19(3)20(4)16-28(27)37-30/h5-16H,1-4H3,(H,34,35)(H,36,37)(H2,32,33,38).
What are the key properties of 1,3-bis[4-(5,6-dimethyl-1H-benzimidazol-2-yl)phenyl]urea?
1,3-bis[4-(5,6-dimethyl-1H-benzimidazol-2-yl)phenyl]urea has a molecular weight of 500.61 g/mol, XLogP of 7.65, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[4-(5,6-dimethyl-1H-benzimidazol-2-yl)phenyl]urea is sourced from PubChem (CID 11179557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).