bis(5-[(4-benzhydrylpiperazin-1-yl)methyl]-2-(furan-2-yl)-1-methylbenzimidazole);hydrate

C60H62N8O3 — CID 88770151

IUPACbis(5-[(4-benzhydrylpiperazin-1-yl)methyl]-2-(furan-2-yl)-1-methylbenzimidazole);hydrate
SMILESCn1c(-c2ccco2)nc2cc(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)ccc21.Cn1c(-c2ccco2)nc2cc(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)ccc21.O
InChIInChI=1S/2C30H30N4O.H2O/c2*1-32-27-15-14-23(21-26(27)31-30(32)28-13-8-20-35-28)22-33-16-18-34(19-17-33)29(24-9-4-2-5-10-24)25-11-6-3-7-12-25;/h2*2-15,20-21,29H,16-19,22H2,1H3;1H2
InChIKeyAQUZBVZZWDWTKY-UHFFFAOYSA-N
MW943.21 g/mol
LogP10.66
Rot. Bonds12

About bis(5-[(4-benzhydrylpiperazin-1-yl)methyl]-2-(furan-2-yl)-1-methylbenzimidazole);hydrate

bis(5-[(4-benzhydrylpiperazin-1-yl)methyl]-2-(furan-2-yl)-1-methylbenzimidazole);hydrate (PubChem CID 88770151) has the molecular formula C60H62N8O3 and a molecular weight of 943.21 g/mol. Its IUPAC name is bis(5-[(4-benzhydrylpiperazin-1-yl)methyl]-2-(furan-2-yl)-1-methylbenzimidazole);hydrate.

Molecular Properties

Compound Namebis(5-[(4-benzhydrylpiperazin-1-yl)methyl]-2-(furan-2-yl)-1-methylbenzimidazole);hydrate
PubChem CID88770151
Molecular FormulaC60H62N8O3
Molecular Weight943.21 g/mol
Exact Mass942.49
IUPAC Namebis(5-[(4-benzhydrylpiperazin-1-yl)methyl]-2-(furan-2-yl)-1-methylbenzimidazole);hydrate
SMILESCn1c(-c2ccco2)nc2cc(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)ccc21.Cn1c(-c2ccco2)nc2cc(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)ccc21.O
InChIInChI=1S/2C30H30N4O.H2O/c2*1-32-27-15-14-23(21-26(27)31-30(32)28-13-8-20-35-28)22-33-16-18-34(19-17-33)29(24-9-4-2-5-10-24)25-11-6-3-7-12-25;/h2*2-15,20-21,29H,16-19,22H2,1H3;1H2
InChIKeyAQUZBVZZWDWTKY-UHFFFAOYSA-N
XLogP10.66
TPSA106.38 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500943.21
LogP ≤ 510.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of bis(5-[(4-benzhydrylpiperazin-1-yl)methyl]-2-(furan-2-yl)-1-methylbenzimidazole);hydrate?
The IUPAC name of bis(5-[(4-benzhydrylpiperazin-1-yl)methyl]-2-(furan-2-yl)-1-methylbenzimidazole);hydrate (CID 88770151) is bis(5-[(4-benzhydrylpiperazin-1-yl)methyl]-2-(furan-2-yl)-1-methylbenzimidazole);hydrate.
What is the SMILES notation for bis(5-[(4-benzhydrylpiperazin-1-yl)methyl]-2-(furan-2-yl)-1-methylbenzimidazole);hydrate?
The canonical SMILES for bis(5-[(4-benzhydrylpiperazin-1-yl)methyl]-2-(furan-2-yl)-1-methylbenzimidazole);hydrate is Cn1c(-c2ccco2)nc2cc(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)ccc21.Cn1c(-c2ccco2)nc2cc(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)ccc21.O.
What is the InChIKey of bis(5-[(4-benzhydrylpiperazin-1-yl)methyl]-2-(furan-2-yl)-1-methylbenzimidazole);hydrate?
The InChIKey is AQUZBVZZWDWTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H30N4O.H2O/c2*1-32-27-15-14-23(21-26(27)31-30(32)28-13-8-20-35-28)22-33-16-18-34(19-17-33)29(24-9-4-2-5-10-24)25-11-6-3-7-12-25;/h2*2-15,20-21,29H,16-19,22H2,1H3;1H2.
What are the key properties of bis(5-[(4-benzhydrylpiperazin-1-yl)methyl]-2-(furan-2-yl)-1-methylbenzimidazole);hydrate?
bis(5-[(4-benzhydrylpiperazin-1-yl)methyl]-2-(furan-2-yl)-1-methylbenzimidazole);hydrate has a molecular weight of 943.21 g/mol, XLogP of 10.66, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-[(4-benzhydrylpiperazin-1-yl)methyl]-2-(furan-2-yl)-1-methylbenzimidazole);hydrate is sourced from PubChem (CID 88770151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).