6-[1-[4-[methyl(diphenyl)silyl]-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzofuran-3-carbonitrile

C45H39N3OSi — CID 172542709

About 6-[1-[4-[methyl(diphenyl)silyl]-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzofuran-3-carbonitrile

6-[1-[4-[methyl(diphenyl)silyl]-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzofuran-3-carbonitrile (PubChem CID 172542709) has the molecular formula C45H39N3OSi and a molecular weight of 665.91 g/mol. Its IUPAC name is 6-[1-[4-[methyl(diphenyl)silyl]-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzofuran-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[1-[4-[methyl(diphenyl)silyl]-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzofuran-3-carbonitrile
• PubChem CID: 172542709
• Molecular Formula: C45H39N3OSi
• Molecular Weight: 665.91 g/mol
• Exact Mass: 665.29
• IUPAC Name: 6-[1-[4-[methyl(diphenyl)silyl]-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzofuran-3-carbonitrile
• SMILES: CC(C)c1cc([Si](C)(c2ccccc2)c2ccccc2)cc(C(C)C)c1-n1c(-c2cccc3c2oc2cc(C#N)ccc23)nc2ccccc21
• InChI: InChI=1S/C45H39N3OSi/c1-29(2)38-26-34(50(5,32-15-8-6-9-16-32)33-17-10-7-11-18-33)27-39(30(3)4)43(38)48-41-22-13-12-21-40(41)47-45(48)37-20-14-19-36-35-24-23-31(28-46)25-42(35)49-44(36)37/h6-27,29-30H,1-5H3
• InChIKey: YJNXSGZULGSAJX-UHFFFAOYSA-N
• XLogP: 9.81
• TPSA: 54.75 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.91
LogP ≤ 5	9.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[1-[4-[methyl(diphenyl)silyl]-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzofuran-3-carbonitrile?

The IUPAC name of 6-[1-[4-[methyl(diphenyl)silyl]-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzofuran-3-carbonitrile (CID 172542709) is 6-[1-[4-[methyl(diphenyl)silyl]-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzofuran-3-carbonitrile.

What is the SMILES notation for 6-[1-[4-[methyl(diphenyl)silyl]-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzofuran-3-carbonitrile?

The canonical SMILES for 6-[1-[4-[methyl(diphenyl)silyl]-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzofuran-3-carbonitrile is CC(C)c1cc([Si](C)(c2ccccc2)c2ccccc2)cc(C(C)C)c1-n1c(-c2cccc3c2oc2cc(C#N)ccc23)nc2ccccc21.

What is the InChIKey of 6-[1-[4-[methyl(diphenyl)silyl]-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzofuran-3-carbonitrile?

The InChIKey is YJNXSGZULGSAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H39N3OSi/c1-29(2)38-26-34(50(5,32-15-8-6-9-16-32)33-17-10-7-11-18-33)27-39(30(3)4)43(38)48-41-22-13-12-21-40(41)47-45(48)37-20-14-19-36-35-24-23-31(28-46)25-42(35)49-44(36)37/h6-27,29-30H,1-5H3.

What are the key properties of 6-[1-[4-[methyl(diphenyl)silyl]-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzofuran-3-carbonitrile?

6-[1-[4-[methyl(diphenyl)silyl]-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzofuran-3-carbonitrile has a molecular weight of 665.91 g/mol, XLogP of 9.81, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-[4-[methyl(diphenyl)silyl]-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzofuran-3-carbonitrile is sourced from PubChem (CID 172542709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).