N-[4-(3-carbazol-9-ylphenyl)phenyl]-N-[4-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)phenyl]phenanthren-9-amine

C68H46N2Si — CID 140728886

About N-[4-(3-carbazol-9-ylphenyl)phenyl]-N-[4-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)phenyl]phenanthren-9-amine

N-[4-(3-carbazol-9-ylphenyl)phenyl]-N-[4-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)phenyl]phenanthren-9-amine (PubChem CID 140728886) has the molecular formula C68H46N2Si and a molecular weight of 919.22 g/mol. Its IUPAC name is N-[4-(3-carbazol-9-ylphenyl)phenyl]-N-[4-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)phenyl]phenanthren-9-amine.

Molecular Properties

• Compound Name: N-[4-(3-carbazol-9-ylphenyl)phenyl]-N-[4-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)phenyl]phenanthren-9-amine
• PubChem CID: 140728886
• Molecular Formula: C68H46N2Si
• Molecular Weight: 919.22 g/mol
• Exact Mass: 918.34
• IUPAC Name: N-[4-(3-carbazol-9-ylphenyl)phenyl]-N-[4-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)phenyl]phenanthren-9-amine
• SMILES: c1ccc([Si]2(c3ccccc3)c3ccccc3-c3cc(-c4ccc(N(c5ccc(-c6cccc(-n7c8ccccc8c8ccccc87)c6)cc5)c5cc6ccccc6c6ccccc56)cc4)ccc32)cc1
• InChI: InChI=1S/C68H46N2Si/c1-3-21-55(22-4-1)71(56-23-5-2-6-24-56)67-33-16-13-30-62(67)63-45-50(38-43-68(63)71)48-36-41-53(42-37-48)69(66-46-51-18-7-8-25-57(51)58-26-9-10-27-59(58)66)52-39-34-47(35-40-52)49-19-17-20-54(44-49)70-64-31-14-11-28-60(64)61-29-12-15-32-65(61)70/h1-46H
• InChIKey: LOCPYGONIHLOAP-UHFFFAOYSA-N
• XLogP: 15.25
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	919.22
LogP ≤ 5	15.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-carbazol-9-ylphenyl)phenyl]-N-[4-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)phenyl]phenanthren-9-amine?

The IUPAC name of N-[4-(3-carbazol-9-ylphenyl)phenyl]-N-[4-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)phenyl]phenanthren-9-amine (CID 140728886) is N-[4-(3-carbazol-9-ylphenyl)phenyl]-N-[4-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)phenyl]phenanthren-9-amine.

What is the SMILES notation for N-[4-(3-carbazol-9-ylphenyl)phenyl]-N-[4-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)phenyl]phenanthren-9-amine?

The canonical SMILES for N-[4-(3-carbazol-9-ylphenyl)phenyl]-N-[4-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)phenyl]phenanthren-9-amine is c1ccc([Si]2(c3ccccc3)c3ccccc3-c3cc(-c4ccc(N(c5ccc(-c6cccc(-n7c8ccccc8c8ccccc87)c6)cc5)c5cc6ccccc6c6ccccc56)cc4)ccc32)cc1.

What is the InChIKey of N-[4-(3-carbazol-9-ylphenyl)phenyl]-N-[4-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)phenyl]phenanthren-9-amine?

The InChIKey is LOCPYGONIHLOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H46N2Si/c1-3-21-55(22-4-1)71(56-23-5-2-6-24-56)67-33-16-13-30-62(67)63-45-50(38-43-68(63)71)48-36-41-53(42-37-48)69(66-46-51-18-7-8-25-57(51)58-26-9-10-27-59(58)66)52-39-34-47(35-40-52)49-19-17-20-54(44-49)70-64-31-14-11-28-60(64)61-29-12-15-32-65(61)70/h1-46H.

What are the key properties of N-[4-(3-carbazol-9-ylphenyl)phenyl]-N-[4-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)phenyl]phenanthren-9-amine?

N-[4-(3-carbazol-9-ylphenyl)phenyl]-N-[4-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)phenyl]phenanthren-9-amine has a molecular weight of 919.22 g/mol, XLogP of 15.25, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-carbazol-9-ylphenyl)phenyl]-N-[4-(5,5-diphenylbenzo[b][1]benzosilol-2-yl)phenyl]phenanthren-9-amine is sourced from PubChem (CID 140728886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).