5-[2-[4-[(2-butyl-4-chloro-5-methylimidazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole;2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid

C63H58Cl2N12O2 — CID 91159630

About 5-[2-[4-[(2-butyl-4-chloro-5-methylimidazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole;2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid

5-[2-[4-[(2-butyl-4-chloro-5-methylimidazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole;2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid (PubChem CID 91159630) has the molecular formula C63H58Cl2N12O2 and a molecular weight of 1086.14 g/mol. Its IUPAC name is 5-[2-[4-[(2-butyl-4-chloro-5-methylimidazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole;2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-[4-[(2-butyl-4-chloro-5-methylimidazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole;2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
• PubChem CID: 91159630
• Molecular Formula: C63H58Cl2N12O2
• Molecular Weight: 1086.14 g/mol
• Exact Mass: 1084.42
• IUPAC Name: 5-[2-[4-[(2-butyl-4-chloro-5-methylimidazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole;2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
• SMILES: CCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.CCCCc1nc(Cl)c(C)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C41H35ClN6O2.C22H23ClN6/c1-2-3-23-36-43-38(42)37(40(49)50)47(36)28-29-24-26-30(27-25-29)34-21-13-14-22-35(34)39-44-45-46-48(39)41(31-15-7-4-8-16-31,32-17-9-5-10-18-32)33-19-11-6-12-20-33;1-3-4-9-20-24-21(23)15(2)29(20)14-16-10-12-17(13-11-16)18-7-5-6-8-19(18)22-25-27-28-26-22/h4-22,24-27H,2-3,23,28H2,1H3,(H,49,50);5-8,10-13H,3-4,9,14H2,1-2H3,(H,25,26,27,28)
• InChIKey: CILWKWRLNCYWRX-UHFFFAOYSA-N
• XLogP: 13.87
• TPSA: 171.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1086.14
LogP ≤ 5	13.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[(2-butyl-4-chloro-5-methylimidazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole;2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid?

The IUPAC name of 5-[2-[4-[(2-butyl-4-chloro-5-methylimidazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole;2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid (CID 91159630) is 5-[2-[4-[(2-butyl-4-chloro-5-methylimidazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole;2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid.

What is the SMILES notation for 5-[2-[4-[(2-butyl-4-chloro-5-methylimidazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole;2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid?

The canonical SMILES for 5-[2-[4-[(2-butyl-4-chloro-5-methylimidazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole;2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid is CCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.CCCCc1nc(Cl)c(C)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of 5-[2-[4-[(2-butyl-4-chloro-5-methylimidazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole;2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid?

The InChIKey is CILWKWRLNCYWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H35ClN6O2.C22H23ClN6/c1-2-3-23-36-43-38(42)37(40(49)50)47(36)28-29-24-26-30(27-25-29)34-21-13-14-22-35(34)39-44-45-46-48(39)41(31-15-7-4-8-16-31,32-17-9-5-10-18-32)33-19-11-6-12-20-33;1-3-4-9-20-24-21(23)15(2)29(20)14-16-10-12-17(13-11-16)18-7-5-6-8-19(18)22-25-27-28-26-22/h4-22,24-27H,2-3,23,28H2,1H3,(H,49,50);5-8,10-13H,3-4,9,14H2,1-2H3,(H,25,26,27,28).

What are the key properties of 5-[2-[4-[(2-butyl-4-chloro-5-methylimidazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole;2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid?

5-[2-[4-[(2-butyl-4-chloro-5-methylimidazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole;2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid has a molecular weight of 1086.14 g/mol, XLogP of 13.87, 19 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-[(2-butyl-4-chloro-5-methylimidazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole;2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 91159630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).