[3-(3-tert-butyl-2H-benzimidazol-1-yl)phenyl]-[9-[4-(2-methylphenyl)-2-pyridinyl]carbazol-2-yl]-diphenylsilane

C53H46N4Si — CID 167381968

About [3-(3-tert-butyl-2H-benzimidazol-1-yl)phenyl]-[9-[4-(2-methylphenyl)-2-pyridinyl]carbazol-2-yl]-diphenylsilane

[3-(3-tert-butyl-2H-benzimidazol-1-yl)phenyl]-[9-[4-(2-methylphenyl)-2-pyridinyl]carbazol-2-yl]-diphenylsilane (PubChem CID 167381968) has the molecular formula C53H46N4Si and a molecular weight of 767.07 g/mol. Its IUPAC name is [3-(3-tert-butyl-2H-benzimidazol-1-yl)phenyl]-[9-[4-(2-methylphenyl)-2-pyridinyl]carbazol-2-yl]-diphenylsilane.

Molecular Properties

• Compound Name: [3-(3-tert-butyl-2H-benzimidazol-1-yl)phenyl]-[9-[4-(2-methylphenyl)-2-pyridinyl]carbazol-2-yl]-diphenylsilane
• PubChem CID: 167381968
• Molecular Formula: C53H46N4Si
• Molecular Weight: 767.07 g/mol
• Exact Mass: 766.35
• IUPAC Name: [3-(3-tert-butyl-2H-benzimidazol-1-yl)phenyl]-[9-[4-(2-methylphenyl)-2-pyridinyl]carbazol-2-yl]-diphenylsilane
• SMILES: Cc1ccccc1-c1ccnc(-n2c3ccccc3c3ccc([Si](c4ccccc4)(c4ccccc4)c4cccc(N5CN(C(C)(C)C)c6ccccc65)c4)cc32)c1
• InChI: InChI=1S/C53H46N4Si/c1-38-18-11-12-25-45(38)39-32-33-54-52(34-39)57-48-27-14-13-26-46(48)47-31-30-44(36-51(47)57)58(41-20-7-5-8-21-41,42-22-9-6-10-23-42)43-24-17-19-40(35-43)55-37-56(53(2,3)4)50-29-16-15-28-49(50)55/h5-36H,37H2,1-4H3
• InChIKey: RJSGFEOFFBXPKK-UHFFFAOYSA-N
• XLogP: 10.25
• TPSA: 24.30 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.07
LogP ≤ 5	10.25
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 [3-(3-tert-butyl-2H-benzimidazol-1-yl)phenyl]-[9-[4-(2-methylphenyl)-2-pyridinyl]carbazol-2-yl]-diphenylsilane?

The IUPAC name of [3-(3-tert-butyl-2H-benzimidazol-1-yl)phenyl]-[9-[4-(2-methylphenyl)-2-pyridinyl]carbazol-2-yl]-diphenylsilane (CID 167381968) is [3-(3-tert-butyl-2H-benzimidazol-1-yl)phenyl]-[9-[4-(2-methylphenyl)-2-pyridinyl]carbazol-2-yl]-diphenylsilane.

What is the SMILES notation for [3-(3-tert-butyl-2H-benzimidazol-1-yl)phenyl]-[9-[4-(2-methylphenyl)-2-pyridinyl]carbazol-2-yl]-diphenylsilane?

The canonical SMILES for [3-(3-tert-butyl-2H-benzimidazol-1-yl)phenyl]-[9-[4-(2-methylphenyl)-2-pyridinyl]carbazol-2-yl]-diphenylsilane is Cc1ccccc1-c1ccnc(-n2c3ccccc3c3ccc([Si](c4ccccc4)(c4ccccc4)c4cccc(N5CN(C(C)(C)C)c6ccccc65)c4)cc32)c1.

What is the InChIKey of [3-(3-tert-butyl-2H-benzimidazol-1-yl)phenyl]-[9-[4-(2-methylphenyl)-2-pyridinyl]carbazol-2-yl]-diphenylsilane?

The InChIKey is RJSGFEOFFBXPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H46N4Si/c1-38-18-11-12-25-45(38)39-32-33-54-52(34-39)57-48-27-14-13-26-46(48)47-31-30-44(36-51(47)57)58(41-20-7-5-8-21-41,42-22-9-6-10-23-42)43-24-17-19-40(35-43)55-37-56(53(2,3)4)50-29-16-15-28-49(50)55/h5-36H,37H2,1-4H3.

What are the key properties of [3-(3-tert-butyl-2H-benzimidazol-1-yl)phenyl]-[9-[4-(2-methylphenyl)-2-pyridinyl]carbazol-2-yl]-diphenylsilane?

[3-(3-tert-butyl-2H-benzimidazol-1-yl)phenyl]-[9-[4-(2-methylphenyl)-2-pyridinyl]carbazol-2-yl]-diphenylsilane has a molecular weight of 767.07 g/mol, XLogP of 10.25, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(3-tert-butyl-2H-benzimidazol-1-yl)phenyl]-[9-[4-(2-methylphenyl)-2-pyridinyl]carbazol-2-yl]-diphenylsilane is sourced from PubChem (CID 167381968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).