2-butyl-3-[[2-[2-(1-trityltetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-5H-imidazo[4,5-c]pyridin-4-one

C45H37N7O2 — CID 67880833

About 2-butyl-3-[[2-[2-(1-trityltetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-5H-imidazo[4,5-c]pyridin-4-one

2-butyl-3-[[2-[2-(1-trityltetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-5H-imidazo[4,5-c]pyridin-4-one (PubChem CID 67880833) has the molecular formula C45H37N7O2 and a molecular weight of 707.84 g/mol. Its IUPAC name is 2-butyl-3-[[2-[2-(1-trityltetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-5H-imidazo[4,5-c]pyridin-4-one.

Molecular Properties

• Compound Name: 2-butyl-3-[[2-[2-(1-trityltetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-5H-imidazo[4,5-c]pyridin-4-one
• PubChem CID: 67880833
• Molecular Formula: C45H37N7O2
• Molecular Weight: 707.84 g/mol
• Exact Mass: 707.30
• IUPAC Name: 2-butyl-3-[[2-[2-(1-trityltetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-5H-imidazo[4,5-c]pyridin-4-one
• SMILES: CCCCc1nc2cc[nH]c(=O)c2n1Cc1ccc2oc(-c3ccccc3-c3nnnn3C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2c1
• InChI: InChI=1S/C45H37N7O2/c1-2-3-23-41-47-38-26-27-46-44(53)42(38)51(41)30-31-24-25-39-32(28-31)29-40(54-39)36-21-13-14-22-37(36)43-48-49-50-52(43)45(33-15-7-4-8-16-33,34-17-9-5-10-18-34)35-19-11-6-12-20-35/h4-22,24-29H,2-3,23,30H2,1H3,(H,46,53)
• InChIKey: CEOBRCUFSUIMAC-UHFFFAOYSA-N
• XLogP: 9.02
• TPSA: 107.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.84
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-[[2-[2-(1-trityltetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-5H-imidazo[4,5-c]pyridin-4-one?

The IUPAC name of 2-butyl-3-[[2-[2-(1-trityltetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-5H-imidazo[4,5-c]pyridin-4-one (CID 67880833) is 2-butyl-3-[[2-[2-(1-trityltetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-5H-imidazo[4,5-c]pyridin-4-one.

What is the SMILES notation for 2-butyl-3-[[2-[2-(1-trityltetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-5H-imidazo[4,5-c]pyridin-4-one?

The canonical SMILES for 2-butyl-3-[[2-[2-(1-trityltetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-5H-imidazo[4,5-c]pyridin-4-one is CCCCc1nc2cc[nH]c(=O)c2n1Cc1ccc2oc(-c3ccccc3-c3nnnn3C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2c1.

What is the InChIKey of 2-butyl-3-[[2-[2-(1-trityltetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-5H-imidazo[4,5-c]pyridin-4-one?

The InChIKey is CEOBRCUFSUIMAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H37N7O2/c1-2-3-23-41-47-38-26-27-46-44(53)42(38)51(41)30-31-24-25-39-32(28-31)29-40(54-39)36-21-13-14-22-37(36)43-48-49-50-52(43)45(33-15-7-4-8-16-33,34-17-9-5-10-18-34)35-19-11-6-12-20-35/h4-22,24-29H,2-3,23,30H2,1H3,(H,46,53).

What are the key properties of 2-butyl-3-[[2-[2-(1-trityltetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-5H-imidazo[4,5-c]pyridin-4-one?

2-butyl-3-[[2-[2-(1-trityltetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-5H-imidazo[4,5-c]pyridin-4-one has a molecular weight of 707.84 g/mol, XLogP of 9.02, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butyl-3-[[2-[2-(1-trityltetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-5H-imidazo[4,5-c]pyridin-4-one is sourced from PubChem (CID 67880833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).