2-N,5-N-bis(1H-benzimidazol-2-yl)-3a,6a-diphenyl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine

C30H24N10 — CID 11980980

IUPAC2-N,5-N-bis(1H-benzimidazol-2-yl)-3a,6a-diphenyl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine
SMILESc1ccc(C23N=C(Nc4nc5ccccc5[nH]4)NC2(c2ccccc2)NC(Nc2nc4ccccc4[nH]2)=N3)cc1
InChIInChI=1S/C30H24N10/c1-3-11-19(12-4-1)29-30(20-13-5-2-6-14-20,39-27(37-29)35-25-31-21-15-7-8-16-22(21)32-25)40-28(38-29)36-26-33-23-17-9-10-18-24(23)34-26/h1-18H,(H3,31,32,35,37,39)(H3,33,34,36,38,40)
InChIKeyPCDSBNXNTDTPKY-UHFFFAOYSA-N
MW524.59 g/mol
LogP4.59
Rot. Bonds4

About 2-N,5-N-bis(1H-benzimidazol-2-yl)-3a,6a-diphenyl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine

2-N,5-N-bis(1H-benzimidazol-2-yl)-3a,6a-diphenyl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine (PubChem CID 11980980) has the molecular formula C30H24N10 and a molecular weight of 524.59 g/mol. Its IUPAC name is 2-N,5-N-bis(1H-benzimidazol-2-yl)-3a,6a-diphenyl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine.

Molecular Properties

Compound Name2-N,5-N-bis(1H-benzimidazol-2-yl)-3a,6a-diphenyl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine
PubChem CID11980980
Molecular FormulaC30H24N10
Molecular Weight524.59 g/mol
Exact Mass524.22
IUPAC Name2-N,5-N-bis(1H-benzimidazol-2-yl)-3a,6a-diphenyl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine
SMILESc1ccc(C23N=C(Nc4nc5ccccc5[nH]4)NC2(c2ccccc2)NC(Nc2nc4ccccc4[nH]2)=N3)cc1
InChIInChI=1S/C30H24N10/c1-3-11-19(12-4-1)29-30(20-13-5-2-6-14-20,39-27(37-29)35-25-31-21-15-7-8-16-22(21)32-25)40-28(38-29)36-26-33-23-17-9-10-18-24(23)34-26/h1-18H,(H3,31,32,35,37,39)(H3,33,34,36,38,40)
InChIKeyPCDSBNXNTDTPKY-UHFFFAOYSA-N
XLogP4.59
TPSA130.20 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.59
LogP ≤ 54.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-N,5-N-bis(1H-benzimidazol-2-yl)-3a,6a-diphenyl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine?
The IUPAC name of 2-N,5-N-bis(1H-benzimidazol-2-yl)-3a,6a-diphenyl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine (CID 11980980) is 2-N,5-N-bis(1H-benzimidazol-2-yl)-3a,6a-diphenyl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine.
What is the SMILES notation for 2-N,5-N-bis(1H-benzimidazol-2-yl)-3a,6a-diphenyl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine?
The canonical SMILES for 2-N,5-N-bis(1H-benzimidazol-2-yl)-3a,6a-diphenyl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine is c1ccc(C23N=C(Nc4nc5ccccc5[nH]4)NC2(c2ccccc2)NC(Nc2nc4ccccc4[nH]2)=N3)cc1.
What is the InChIKey of 2-N,5-N-bis(1H-benzimidazol-2-yl)-3a,6a-diphenyl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine?
The InChIKey is PCDSBNXNTDTPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N10/c1-3-11-19(12-4-1)29-30(20-13-5-2-6-14-20,39-27(37-29)35-25-31-21-15-7-8-16-22(21)32-25)40-28(38-29)36-26-33-23-17-9-10-18-24(23)34-26/h1-18H,(H3,31,32,35,37,39)(H3,33,34,36,38,40).
What are the key properties of 2-N,5-N-bis(1H-benzimidazol-2-yl)-3a,6a-diphenyl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine?
2-N,5-N-bis(1H-benzimidazol-2-yl)-3a,6a-diphenyl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine has a molecular weight of 524.59 g/mol, XLogP of 4.59, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,5-N-bis(1H-benzimidazol-2-yl)-3a,6a-diphenyl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine is sourced from PubChem (CID 11980980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).