[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenyl]-[9-[4-(1,1-diphenylethyl)-2-pyridinyl]-6-phenylcarbazol-2-yl]-diphenylsilane

C76H68N4Si — CID 160974254

About [3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenyl]-[9-[4-(1,1-diphenylethyl)-2-pyridinyl]-6-phenylcarbazol-2-yl]-diphenylsilane

[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenyl]-[9-[4-(1,1-diphenylethyl)-2-pyridinyl]-6-phenylcarbazol-2-yl]-diphenylsilane (PubChem CID 160974254) has the molecular formula C76H68N4Si and a molecular weight of 1065.49 g/mol. Its IUPAC name is [3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenyl]-[9-[4-(1,1-diphenylethyl)-2-pyridinyl]-6-phenylcarbazol-2-yl]-diphenylsilane.

Molecular Properties

• Compound Name: [3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenyl]-[9-[4-(1,1-diphenylethyl)-2-pyridinyl]-6-phenylcarbazol-2-yl]-diphenylsilane
• PubChem CID: 160974254
• Molecular Formula: C76H68N4Si
• Molecular Weight: 1065.49 g/mol
• Exact Mass: 1064.52
• IUPAC Name: [3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenyl]-[9-[4-(1,1-diphenylethyl)-2-pyridinyl]-6-phenylcarbazol-2-yl]-diphenylsilane
• SMILES: CC(C)(C)c1cc(N2CN(c3cccc([Si](c4ccccc4)(c4ccccc4)c4ccc5c6cc(-c7ccccc7)ccc6n(-c6cc(C(C)(c7ccccc7)c7ccccc7)ccn6)c5c4)c3)c3ccccc32)cc(C(C)(C)C)c1
• InChI: InChI=1S/C76H68N4Si/c1-74(2,3)59-47-60(75(4,5)6)49-62(48-59)79-53-78(70-38-23-24-39-71(70)79)61-32-25-37-65(51-61)81(63-33-19-11-20-34-63,64-35-21-12-22-36-64)66-41-42-67-68-46-55(54-26-13-8-14-27-54)40-43-69(68)80(72(67)52-66)73-50-58(44-45-77-73)76(7,56-28-15-9-16-29-56)57-30-17-10-18-31-57/h8-52H,53H2,1-7H3
• InChIKey: MAZLUZMBVKZTAG-UHFFFAOYSA-N
• XLogP: 16.42
• TPSA: 24.30 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1065.49
LogP ≤ 5	16.42
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-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenyl]-[9-[4-(1,1-diphenylethyl)-2-pyridinyl]-6-phenylcarbazol-2-yl]-diphenylsilane?

The IUPAC name of [3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenyl]-[9-[4-(1,1-diphenylethyl)-2-pyridinyl]-6-phenylcarbazol-2-yl]-diphenylsilane (CID 160974254) is [3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenyl]-[9-[4-(1,1-diphenylethyl)-2-pyridinyl]-6-phenylcarbazol-2-yl]-diphenylsilane.

What is the SMILES notation for [3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenyl]-[9-[4-(1,1-diphenylethyl)-2-pyridinyl]-6-phenylcarbazol-2-yl]-diphenylsilane?

The canonical SMILES for [3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenyl]-[9-[4-(1,1-diphenylethyl)-2-pyridinyl]-6-phenylcarbazol-2-yl]-diphenylsilane is CC(C)(C)c1cc(N2CN(c3cccc([Si](c4ccccc4)(c4ccccc4)c4ccc5c6cc(-c7ccccc7)ccc6n(-c6cc(C(C)(c7ccccc7)c7ccccc7)ccn6)c5c4)c3)c3ccccc32)cc(C(C)(C)C)c1.

What is the InChIKey of [3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenyl]-[9-[4-(1,1-diphenylethyl)-2-pyridinyl]-6-phenylcarbazol-2-yl]-diphenylsilane?

The InChIKey is MAZLUZMBVKZTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H68N4Si/c1-74(2,3)59-47-60(75(4,5)6)49-62(48-59)79-53-78(70-38-23-24-39-71(70)79)61-32-25-37-65(51-61)81(63-33-19-11-20-34-63,64-35-21-12-22-36-64)66-41-42-67-68-46-55(54-26-13-8-14-27-54)40-43-69(68)80(72(67)52-66)73-50-58(44-45-77-73)76(7,56-28-15-9-16-29-56)57-30-17-10-18-31-57/h8-52H,53H2,1-7H3.

What are the key properties of [3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenyl]-[9-[4-(1,1-diphenylethyl)-2-pyridinyl]-6-phenylcarbazol-2-yl]-diphenylsilane?

[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenyl]-[9-[4-(1,1-diphenylethyl)-2-pyridinyl]-6-phenylcarbazol-2-yl]-diphenylsilane has a molecular weight of 1065.49 g/mol, XLogP of 16.42, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenyl]-[9-[4-(1,1-diphenylethyl)-2-pyridinyl]-6-phenylcarbazol-2-yl]-diphenylsilane is sourced from PubChem (CID 160974254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).