4-[6-[6-(4-pyridin-4-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenol

C29H25N7O — CID 136504258

IUPAC4-[6-[6-(4-pyridin-4-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenol
SMILESOc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCN(c7ccncc7)CC6)cc5[nH]4)cc3[nH]2)cc1
InChIInChI=1S/C29H25N7O/c37-23-5-1-19(2-6-23)28-31-24-7-3-20(17-26(24)33-28)29-32-25-8-4-22(18-27(25)34-29)36-15-13-35(14-16-36)21-9-11-30-12-10-21/h1-12,17-18,37H,13-16H2,(H,31,33)(H,32,34)
InChIKeyTVMNAEMEOIOATG-UHFFFAOYSA-N
MW487.57 g/mol
LogP5.20
Rot. Bonds4

About 4-[6-[6-(4-pyridin-4-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenol

4-[6-[6-(4-pyridin-4-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenol (PubChem CID 136504258) has the molecular formula C29H25N7O and a molecular weight of 487.57 g/mol. Its IUPAC name is 4-[6-[6-(4-pyridin-4-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenol.

Molecular Properties

Compound Name4-[6-[6-(4-pyridin-4-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenol
PubChem CID136504258
Molecular FormulaC29H25N7O
Molecular Weight487.57 g/mol
Exact Mass487.21
IUPAC Name4-[6-[6-(4-pyridin-4-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenol
SMILESOc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCN(c7ccncc7)CC6)cc5[nH]4)cc3[nH]2)cc1
InChIInChI=1S/C29H25N7O/c37-23-5-1-19(2-6-23)28-31-24-7-3-20(17-26(24)33-28)29-32-25-8-4-22(18-27(25)34-29)36-15-13-35(14-16-36)21-9-11-30-12-10-21/h1-12,17-18,37H,13-16H2,(H,31,33)(H,32,34)
InChIKeyTVMNAEMEOIOATG-UHFFFAOYSA-N
XLogP5.20
TPSA96.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.57
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

Bisbenzimide
CID 1464
Bisbenzimidazole Trihydrochloride
CID 31953
Bisbenzimidazole
CID 2392
RP107
CID 448912
3-[7-(1h-Benzimidazol-5-Yl)-2-(Morpholin-4-Yl)-6,7-Dihydro-5h-Pyrrolo[2,3-D]pyrimidin-4-Yl]phenol
CID 24888922
4-{5H-pyrrolo[2,3-b]pyrazin-6-yl}phenol
CID 135433406
Phenol, 4,4'-[5,5'-bi-1H-benzimidazole]-2,2'-diylbis-
CID 449494
Hoe 32021
CID 10071840
Bisbenzimide ethoxide trihydrochloride
CID 16760503
Phenol, p-(5-(5-(4-methyl-1-piperazinyl)-2-benzimidazolyl)-2-benzimidazolyl)-, hydrochloride
CID 182069
4-[4-phenyl-5-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-2-yl]phenol
CID 137638482
2-(4-ethoxy-3-iodophenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole
CID 10793308

Frequently Asked Questions

What is the IUPAC name of 4-[6-[6-(4-pyridin-4-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenol?
The IUPAC name of 4-[6-[6-(4-pyridin-4-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenol (CID 136504258) is 4-[6-[6-(4-pyridin-4-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenol.
What is the SMILES notation for 4-[6-[6-(4-pyridin-4-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenol?
The canonical SMILES for 4-[6-[6-(4-pyridin-4-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenol is Oc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCN(c7ccncc7)CC6)cc5[nH]4)cc3[nH]2)cc1.
What is the InChIKey of 4-[6-[6-(4-pyridin-4-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenol?
The InChIKey is TVMNAEMEOIOATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N7O/c37-23-5-1-19(2-6-23)28-31-24-7-3-20(17-26(24)33-28)29-32-25-8-4-22(18-27(25)34-29)36-15-13-35(14-16-36)21-9-11-30-12-10-21/h1-12,17-18,37H,13-16H2,(H,31,33)(H,32,34).
What are the key properties of 4-[6-[6-(4-pyridin-4-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenol?
4-[6-[6-(4-pyridin-4-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenol has a molecular weight of 487.57 g/mol, XLogP of 5.20, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[6-(4-pyridin-4-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenol is sourced from PubChem (CID 136504258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).