2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzonitrile;[2-butyl-5-chloro-3-[[4-[2-(1-trimethylstannyltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol

C47H53Cl2N9O2Sn — CID 88626151

About 2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzonitrile;[2-butyl-5-chloro-3-[[4-[2-(1-trimethylstannyltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol

2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzonitrile;[2-butyl-5-chloro-3-[[4-[2-(1-trimethylstannyltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol (PubChem CID 88626151) has the molecular formula C47H53Cl2N9O2Sn and a molecular weight of 965.62 g/mol. Its IUPAC name is 2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzonitrile;[2-butyl-5-chloro-3-[[4-[2-(1-trimethylstannyltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol.

Molecular Properties

• Compound Name: 2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzonitrile;[2-butyl-5-chloro-3-[[4-[2-(1-trimethylstannyltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol
• PubChem CID: 88626151
• Molecular Formula: C47H53Cl2N9O2Sn
• Molecular Weight: 965.62 g/mol
• Exact Mass: 965.27
• IUPAC Name: 2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzonitrile;[2-butyl-5-chloro-3-[[4-[2-(1-trimethylstannyltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol
• SMILES: CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnnn2[Sn](C)(C)C)cc1.CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2C#N)cc1
• InChI: InChI=1S/C22H22ClN6O.C22H22ClN3O.3CH3.Sn/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22;1-2-3-8-21-25-22(23)20(15-27)26(21)14-16-9-11-17(12-10-16)19-7-5-4-6-18(19)13-24;;;;/h4-7,9-12,30H,2-3,8,13-14H2,1H3;4-7,9-12,27H,2-3,8,14-15H2,1H3;3*1H3;/q-1;;;;;+1
• InChIKey: ISOYPOPANPQWMK-UHFFFAOYSA-N
• XLogP: 10.38
• TPSA: 143.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	965.62
LogP ≤ 5	10.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzonitrile;[2-butyl-5-chloro-3-[[4-[2-(1-trimethylstannyltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol?

The IUPAC name of 2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzonitrile;[2-butyl-5-chloro-3-[[4-[2-(1-trimethylstannyltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol (CID 88626151) is 2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzonitrile;[2-butyl-5-chloro-3-[[4-[2-(1-trimethylstannyltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol.

What is the SMILES notation for 2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzonitrile;[2-butyl-5-chloro-3-[[4-[2-(1-trimethylstannyltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol?

The canonical SMILES for 2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzonitrile;[2-butyl-5-chloro-3-[[4-[2-(1-trimethylstannyltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol is CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnnn2[Sn](C)(C)C)cc1.CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2C#N)cc1.

What is the InChIKey of 2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzonitrile;[2-butyl-5-chloro-3-[[4-[2-(1-trimethylstannyltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol?

The InChIKey is ISOYPOPANPQWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN6O.C22H22ClN3O.3CH3.Sn/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22;1-2-3-8-21-25-22(23)20(15-27)26(21)14-16-9-11-17(12-10-16)19-7-5-4-6-18(19)13-24;;;;/h4-7,9-12,30H,2-3,8,13-14H2,1H3;4-7,9-12,27H,2-3,8,14-15H2,1H3;3*1H3;/q-1;;;;;+1.

What are the key properties of 2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzonitrile;[2-butyl-5-chloro-3-[[4-[2-(1-trimethylstannyltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol?

2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzonitrile;[2-butyl-5-chloro-3-[[4-[2-(1-trimethylstannyltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol has a molecular weight of 965.62 g/mol, XLogP of 10.38, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzonitrile;[2-butyl-5-chloro-3-[[4-[2-(1-trimethylstannyltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol is sourced from PubChem (CID 88626151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).