[2-butyl-5-chloro-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]-2,4-dihydroimidazol-4-yl]methanol

C41H39ClN6O — CID 91107240

About [2-butyl-5-chloro-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]-2,4-dihydroimidazol-4-yl]methanol

[2-butyl-5-chloro-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]-2,4-dihydroimidazol-4-yl]methanol (PubChem CID 91107240) has the molecular formula C41H39ClN6O and a molecular weight of 667.26 g/mol. Its IUPAC name is [2-butyl-5-chloro-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]-2,4-dihydroimidazol-4-yl]methanol.

Molecular Properties

• Compound Name: [2-butyl-5-chloro-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]-2,4-dihydroimidazol-4-yl]methanol
• PubChem CID: 91107240
• Molecular Formula: C41H39ClN6O
• Molecular Weight: 667.26 g/mol
• Exact Mass: 666.29
• IUPAC Name: [2-butyl-5-chloro-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]-2,4-dihydroimidazol-4-yl]methanol
• SMILES: CCCCC1N=C(Cl)C(CO)N1Cc1ccc(-c2ccccc2-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)cc1
• InChI: InChI=1S/C41H39ClN6O/c1-2-3-23-38-43-39(42)37(29-49)47(38)28-30-24-26-31(27-25-30)35-21-13-14-22-36(35)40-44-46-48(45-40)41(32-15-7-4-8-16-32,33-17-9-5-10-18-33)34-19-11-6-12-20-34/h4-22,24-27,37-38,49H,2-3,23,28-29H2,1H3
• InChIKey: NEANAUVLBRTDTA-UHFFFAOYSA-N
• XLogP: 8.18
• TPSA: 79.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.26
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-butyl-5-chloro-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]-2,4-dihydroimidazol-4-yl]methanol?

The IUPAC name of [2-butyl-5-chloro-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]-2,4-dihydroimidazol-4-yl]methanol (CID 91107240) is [2-butyl-5-chloro-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]-2,4-dihydroimidazol-4-yl]methanol.

What is the SMILES notation for [2-butyl-5-chloro-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]-2,4-dihydroimidazol-4-yl]methanol?

The canonical SMILES for [2-butyl-5-chloro-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]-2,4-dihydroimidazol-4-yl]methanol is CCCCC1N=C(Cl)C(CO)N1Cc1ccc(-c2ccccc2-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)cc1.

What is the InChIKey of [2-butyl-5-chloro-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]-2,4-dihydroimidazol-4-yl]methanol?

The InChIKey is NEANAUVLBRTDTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39ClN6O/c1-2-3-23-38-43-39(42)37(29-49)47(38)28-30-24-26-31(27-25-30)35-21-13-14-22-36(35)40-44-46-48(45-40)41(32-15-7-4-8-16-32,33-17-9-5-10-18-33)34-19-11-6-12-20-34/h4-22,24-27,37-38,49H,2-3,23,28-29H2,1H3.

What are the key properties of [2-butyl-5-chloro-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]-2,4-dihydroimidazol-4-yl]methanol?

[2-butyl-5-chloro-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]-2,4-dihydroimidazol-4-yl]methanol has a molecular weight of 667.26 g/mol, XLogP of 8.18, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-butyl-5-chloro-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]-2,4-dihydroimidazol-4-yl]methanol is sourced from PubChem (CID 91107240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).