4-phenyl-N-[4-[9-(9-phenylcarbazol-2-yl)carbazol-3-yl]phenyl]-N-(4-triphenylsilylphenyl)aniline

C72H51N3Si — CID 123610443

About 4-phenyl-N-[4-[9-(9-phenylcarbazol-2-yl)carbazol-3-yl]phenyl]-N-(4-triphenylsilylphenyl)aniline

4-phenyl-N-[4-[9-(9-phenylcarbazol-2-yl)carbazol-3-yl]phenyl]-N-(4-triphenylsilylphenyl)aniline (PubChem CID 123610443) has the molecular formula C72H51N3Si and a molecular weight of 986.31 g/mol. Its IUPAC name is 4-phenyl-N-[4-[9-(9-phenylcarbazol-2-yl)carbazol-3-yl]phenyl]-N-(4-triphenylsilylphenyl)aniline.

Molecular Properties

• Compound Name: 4-phenyl-N-[4-[9-(9-phenylcarbazol-2-yl)carbazol-3-yl]phenyl]-N-(4-triphenylsilylphenyl)aniline
• PubChem CID: 123610443
• Molecular Formula: C72H51N3Si
• Molecular Weight: 986.31 g/mol
• Exact Mass: 985.39
• IUPAC Name: 4-phenyl-N-[4-[9-(9-phenylcarbazol-2-yl)carbazol-3-yl]phenyl]-N-(4-triphenylsilylphenyl)aniline
• SMILES: c1ccc(-c2ccc(N(c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccc5c6ccccc6n(-c6ccccc6)c5c4)cc3)c3ccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)cc3)cc2)cc1
• InChI: InChI=1S/C72H51N3Si/c1-6-20-52(21-7-1)53-34-39-57(40-35-53)73(59-43-46-64(47-44-59)76(61-24-10-3-11-25-61,62-26-12-4-13-27-62)63-28-14-5-15-29-63)58-41-36-54(37-42-58)55-38-49-71-68(50-55)66-31-17-19-33-70(66)75(71)60-45-48-67-65-30-16-18-32-69(65)74(72(67)51-60)56-22-8-2-9-23-56/h1-51H
• InChIKey: OHOYOCGQIZXDAY-UHFFFAOYSA-N
• XLogP: 16.06
• TPSA: 13.10 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	986.31
LogP ≤ 5	16.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 4-phenyl-N-[4-[9-(9-phenylcarbazol-2-yl)carbazol-3-yl]phenyl]-N-(4-triphenylsilylphenyl)aniline?

The IUPAC name of 4-phenyl-N-[4-[9-(9-phenylcarbazol-2-yl)carbazol-3-yl]phenyl]-N-(4-triphenylsilylphenyl)aniline (CID 123610443) is 4-phenyl-N-[4-[9-(9-phenylcarbazol-2-yl)carbazol-3-yl]phenyl]-N-(4-triphenylsilylphenyl)aniline.

What is the SMILES notation for 4-phenyl-N-[4-[9-(9-phenylcarbazol-2-yl)carbazol-3-yl]phenyl]-N-(4-triphenylsilylphenyl)aniline?

The canonical SMILES for 4-phenyl-N-[4-[9-(9-phenylcarbazol-2-yl)carbazol-3-yl]phenyl]-N-(4-triphenylsilylphenyl)aniline is c1ccc(-c2ccc(N(c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccc5c6ccccc6n(-c6ccccc6)c5c4)cc3)c3ccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)cc3)cc2)cc1.

What is the InChIKey of 4-phenyl-N-[4-[9-(9-phenylcarbazol-2-yl)carbazol-3-yl]phenyl]-N-(4-triphenylsilylphenyl)aniline?

The InChIKey is OHOYOCGQIZXDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H51N3Si/c1-6-20-52(21-7-1)53-34-39-57(40-35-53)73(59-43-46-64(47-44-59)76(61-24-10-3-11-25-61,62-26-12-4-13-27-62)63-28-14-5-15-29-63)58-41-36-54(37-42-58)55-38-49-71-68(50-55)66-31-17-19-33-70(66)75(71)60-45-48-67-65-30-16-18-32-69(65)74(72(67)51-60)56-22-8-2-9-23-56/h1-51H.

What are the key properties of 4-phenyl-N-[4-[9-(9-phenylcarbazol-2-yl)carbazol-3-yl]phenyl]-N-(4-triphenylsilylphenyl)aniline?

4-phenyl-N-[4-[9-(9-phenylcarbazol-2-yl)carbazol-3-yl]phenyl]-N-(4-triphenylsilylphenyl)aniline has a molecular weight of 986.31 g/mol, XLogP of 16.06, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-phenyl-N-[4-[9-(9-phenylcarbazol-2-yl)carbazol-3-yl]phenyl]-N-(4-triphenylsilylphenyl)aniline is sourced from PubChem (CID 123610443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).