4-(N-[9-(4-fluorophenyl)-6-triphenylsilylcarbazol-3-yl]-4-isocyanoanilino)benzonitrile

C50H33FN4Si — CID 88953993

About 4-(N-[9-(4-fluorophenyl)-6-triphenylsilylcarbazol-3-yl]-4-isocyanoanilino)benzonitrile

4-(N-[9-(4-fluorophenyl)-6-triphenylsilylcarbazol-3-yl]-4-isocyanoanilino)benzonitrile (PubChem CID 88953993) has the molecular formula C50H33FN4Si and a molecular weight of 736.93 g/mol. Its IUPAC name is 4-(N-[9-(4-fluorophenyl)-6-triphenylsilylcarbazol-3-yl]-4-isocyanoanilino)benzonitrile.

Molecular Properties

• Compound Name: 4-(N-[9-(4-fluorophenyl)-6-triphenylsilylcarbazol-3-yl]-4-isocyanoanilino)benzonitrile
• PubChem CID: 88953993
• Molecular Formula: C50H33FN4Si
• Molecular Weight: 736.93 g/mol
• Exact Mass: 736.25
• IUPAC Name: 4-(N-[9-(4-fluorophenyl)-6-triphenylsilylcarbazol-3-yl]-4-isocyanoanilino)benzonitrile
• SMILES: [C-]#[N+]c1ccc(N(c2ccc(C#N)cc2)c2ccc3c(c2)c2cc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)ccc2n3-c2ccc(F)cc2)cc1
• InChI: InChI=1S/C50H33FN4Si/c1-53-38-21-27-40(28-22-38)54(39-23-17-36(35-52)18-24-39)42-29-31-49-47(33-42)48-34-46(30-32-50(48)55(49)41-25-19-37(51)20-26-41)56(43-11-5-2-6-12-43,44-13-7-3-8-14-44)45-15-9-4-10-16-45/h2-34H
• InChIKey: DRQWROPKFQZZPU-UHFFFAOYSA-N
• XLogP: 10.19
• TPSA: 36.32 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.93
LogP ≤ 5	10.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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-(N-[9-(4-fluorophenyl)-6-triphenylsilylcarbazol-3-yl]-4-isocyanoanilino)benzonitrile?

The IUPAC name of 4-(N-[9-(4-fluorophenyl)-6-triphenylsilylcarbazol-3-yl]-4-isocyanoanilino)benzonitrile (CID 88953993) is 4-(N-[9-(4-fluorophenyl)-6-triphenylsilylcarbazol-3-yl]-4-isocyanoanilino)benzonitrile.

What is the SMILES notation for 4-(N-[9-(4-fluorophenyl)-6-triphenylsilylcarbazol-3-yl]-4-isocyanoanilino)benzonitrile?

The canonical SMILES for 4-(N-[9-(4-fluorophenyl)-6-triphenylsilylcarbazol-3-yl]-4-isocyanoanilino)benzonitrile is [C-]#[N+]c1ccc(N(c2ccc(C#N)cc2)c2ccc3c(c2)c2cc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)ccc2n3-c2ccc(F)cc2)cc1.

What is the InChIKey of 4-(N-[9-(4-fluorophenyl)-6-triphenylsilylcarbazol-3-yl]-4-isocyanoanilino)benzonitrile?

The InChIKey is DRQWROPKFQZZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H33FN4Si/c1-53-38-21-27-40(28-22-38)54(39-23-17-36(35-52)18-24-39)42-29-31-49-47(33-42)48-34-46(30-32-50(48)55(49)41-25-19-37(51)20-26-41)56(43-11-5-2-6-12-43,44-13-7-3-8-14-44)45-15-9-4-10-16-45/h2-34H.

What are the key properties of 4-(N-[9-(4-fluorophenyl)-6-triphenylsilylcarbazol-3-yl]-4-isocyanoanilino)benzonitrile?

4-(N-[9-(4-fluorophenyl)-6-triphenylsilylcarbazol-3-yl]-4-isocyanoanilino)benzonitrile has a molecular weight of 736.93 g/mol, XLogP of 10.19, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(N-[9-(4-fluorophenyl)-6-triphenylsilylcarbazol-3-yl]-4-isocyanoanilino)benzonitrile is sourced from PubChem (CID 88953993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).