[4-[5-[4-[6-(1H-imidazol-2-yl)-1H-benzimidazole-2-carbonyl]phenyl]-1-methylpyrrol-2-yl]phenyl]-[6-(1H-imidazol-2-yl)-1H-benzimidazol-2-yl]methanone

C39H27N9O2 — CID 11456512

IUPAC[4-[5-[4-[6-(1H-imidazol-2-yl)-1H-benzimidazole-2-carbonyl]phenyl]-1-methylpyrrol-2-yl]phenyl]-[6-(1H-imidazol-2-yl)-1H-benzimidazol-2-yl]methanone
SMILESCn1c(-c2ccc(C(=O)c3nc4ccc(-c5ncc[nH]5)cc4[nH]3)cc2)ccc1-c1ccc(C(=O)c2nc3ccc(-c4ncc[nH]4)cc3[nH]2)cc1
InChIInChI=1S/C39H27N9O2/c1-48-32(22-2-6-24(7-3-22)34(49)38-44-28-12-10-26(20-30(28)46-38)36-40-16-17-41-36)14-15-33(48)23-4-8-25(9-5-23)35(50)39-45-29-13-11-27(21-31(29)47-39)37-42-18-19-43-37/h2-21H,1H3,(H,40,41)(H,42,43)(H,44,46)(H,45,47)
InChIKeyDCOJMHZRJXIQOX-UHFFFAOYSA-N
MW653.71 g/mol
LogP7.35
Rot. Bonds8

About [4-[5-[4-[6-(1H-imidazol-2-yl)-1H-benzimidazole-2-carbonyl]phenyl]-1-methylpyrrol-2-yl]phenyl]-[6-(1H-imidazol-2-yl)-1H-benzimidazol-2-yl]methanone

[4-[5-[4-[6-(1H-imidazol-2-yl)-1H-benzimidazole-2-carbonyl]phenyl]-1-methylpyrrol-2-yl]phenyl]-[6-(1H-imidazol-2-yl)-1H-benzimidazol-2-yl]methanone (PubChem CID 11456512) has the molecular formula C39H27N9O2 and a molecular weight of 653.71 g/mol. Its IUPAC name is [4-[5-[4-[6-(1H-imidazol-2-yl)-1H-benzimidazole-2-carbonyl]phenyl]-1-methylpyrrol-2-yl]phenyl]-[6-(1H-imidazol-2-yl)-1H-benzimidazol-2-yl]methanone.

Molecular Properties

Compound Name[4-[5-[4-[6-(1H-imidazol-2-yl)-1H-benzimidazole-2-carbonyl]phenyl]-1-methylpyrrol-2-yl]phenyl]-[6-(1H-imidazol-2-yl)-1H-benzimidazol-2-yl]methanone
PubChem CID11456512
Molecular FormulaC39H27N9O2
Molecular Weight653.71 g/mol
Exact Mass653.23
IUPAC Name[4-[5-[4-[6-(1H-imidazol-2-yl)-1H-benzimidazole-2-carbonyl]phenyl]-1-methylpyrrol-2-yl]phenyl]-[6-(1H-imidazol-2-yl)-1H-benzimidazol-2-yl]methanone
SMILESCn1c(-c2ccc(C(=O)c3nc4ccc(-c5ncc[nH]5)cc4[nH]3)cc2)ccc1-c1ccc(C(=O)c2nc3ccc(-c4ncc[nH]4)cc3[nH]2)cc1
InChIInChI=1S/C39H27N9O2/c1-48-32(22-2-6-24(7-3-22)34(49)38-44-28-12-10-26(20-30(28)46-38)36-40-16-17-41-36)14-15-33(48)23-4-8-25(9-5-23)35(50)39-45-29-13-11-27(21-31(29)47-39)37-42-18-19-43-37/h2-21H,1H3,(H,40,41)(H,42,43)(H,44,46)(H,45,47)
InChIKeyDCOJMHZRJXIQOX-UHFFFAOYSA-N
XLogP7.35
TPSA153.79 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.71
LogP ≤ 57.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [4-[5-[4-[6-(1H-imidazol-2-yl)-1H-benzimidazole-2-carbonyl]phenyl]-1-methylpyrrol-2-yl]phenyl]-[6-(1H-imidazol-2-yl)-1H-benzimidazol-2-yl]methanone with MolForge

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Related Compounds

N'-cyclopentyl-2-[4-[5-[4-[6-(N'-cyclopentylcarbamimidoyl)-1H-benzimidazole-2-carbonyl]phenyl]-1-methylpyrrol-2-yl]benzoyl]-3H-benzimidazole-5-carboximidamide
CID 11181762
6-(1H-imidazol-2-yl)-2-[2-[6-(1H-imidazol-2-yl)-1H-benzimidazol-2-yl]propan-2-yl]-1H-benzimidazole
CID 141084129
6-(1H-imidazol-2-yl)-2-[5-[6-(1H-imidazol-2-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-2-yl]-1H-benzimidazole
CID 10410486
6-(1H-imidazol-2-yl)-2-[2-[6-(1H-imidazol-2-yl)-1H-benzimidazol-2-yl]ethenyl]-1H-benzimidazole
CID 54074890
2-but-2-enyl-6-(1H-imidazol-2-yl)-1H-benzimidazole
CID 85452069
(6-methyl-1H-benzimidazol-2-yl)-phenylmethanone
CID 57126569
6-(1H-imidazol-2-yl)-2-[2-[6-(1H-imidazol-2-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]-1H-benzimidazole
CID 141117816
(6-hydroxy-1H-benzimidazol-2-yl)-phenylmethanone
CID 13162244
[4-(1H-benzimidazole-2-carbonyl)phenyl]-(1H-benzimidazol-2-yl)methanone
CID 70019507
[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-phenylmethanone
CID 45488171
2-[2-(1H-imidazol-2-yl)phenyl]-3H-benzimidazole-5-carboxylic acid
CID 11738240
4-(1H-imidazol-2-yl)benzoic acid;hydrochloride
CID 68829715

Frequently Asked Questions

What is the IUPAC name of [4-[5-[4-[6-(1H-imidazol-2-yl)-1H-benzimidazole-2-carbonyl]phenyl]-1-methylpyrrol-2-yl]phenyl]-[6-(1H-imidazol-2-yl)-1H-benzimidazol-2-yl]methanone?
The IUPAC name of [4-[5-[4-[6-(1H-imidazol-2-yl)-1H-benzimidazole-2-carbonyl]phenyl]-1-methylpyrrol-2-yl]phenyl]-[6-(1H-imidazol-2-yl)-1H-benzimidazol-2-yl]methanone (CID 11456512) is [4-[5-[4-[6-(1H-imidazol-2-yl)-1H-benzimidazole-2-carbonyl]phenyl]-1-methylpyrrol-2-yl]phenyl]-[6-(1H-imidazol-2-yl)-1H-benzimidazol-2-yl]methanone.
What is the SMILES notation for [4-[5-[4-[6-(1H-imidazol-2-yl)-1H-benzimidazole-2-carbonyl]phenyl]-1-methylpyrrol-2-yl]phenyl]-[6-(1H-imidazol-2-yl)-1H-benzimidazol-2-yl]methanone?
The canonical SMILES for [4-[5-[4-[6-(1H-imidazol-2-yl)-1H-benzimidazole-2-carbonyl]phenyl]-1-methylpyrrol-2-yl]phenyl]-[6-(1H-imidazol-2-yl)-1H-benzimidazol-2-yl]methanone is Cn1c(-c2ccc(C(=O)c3nc4ccc(-c5ncc[nH]5)cc4[nH]3)cc2)ccc1-c1ccc(C(=O)c2nc3ccc(-c4ncc[nH]4)cc3[nH]2)cc1.
What is the InChIKey of [4-[5-[4-[6-(1H-imidazol-2-yl)-1H-benzimidazole-2-carbonyl]phenyl]-1-methylpyrrol-2-yl]phenyl]-[6-(1H-imidazol-2-yl)-1H-benzimidazol-2-yl]methanone?
The InChIKey is DCOJMHZRJXIQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H27N9O2/c1-48-32(22-2-6-24(7-3-22)34(49)38-44-28-12-10-26(20-30(28)46-38)36-40-16-17-41-36)14-15-33(48)23-4-8-25(9-5-23)35(50)39-45-29-13-11-27(21-31(29)47-39)37-42-18-19-43-37/h2-21H,1H3,(H,40,41)(H,42,43)(H,44,46)(H,45,47).
What are the key properties of [4-[5-[4-[6-(1H-imidazol-2-yl)-1H-benzimidazole-2-carbonyl]phenyl]-1-methylpyrrol-2-yl]phenyl]-[6-(1H-imidazol-2-yl)-1H-benzimidazol-2-yl]methanone?
[4-[5-[4-[6-(1H-imidazol-2-yl)-1H-benzimidazole-2-carbonyl]phenyl]-1-methylpyrrol-2-yl]phenyl]-[6-(1H-imidazol-2-yl)-1H-benzimidazol-2-yl]methanone has a molecular weight of 653.71 g/mol, XLogP of 7.35, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[4-[6-(1H-imidazol-2-yl)-1H-benzimidazole-2-carbonyl]phenyl]-1-methylpyrrol-2-yl]phenyl]-[6-(1H-imidazol-2-yl)-1H-benzimidazol-2-yl]methanone is sourced from PubChem (CID 11456512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).