4-[(9,9-diphenylfluoren-2-yl)-[6-(N-(9,9-diphenylfluoren-2-yl)-4-isocyanoanilino)-9-phenylcarbazol-3-yl]amino]benzonitrile

C82H53N5 — CID 123836837

About 4-[(9,9-diphenylfluoren-2-yl)-[6-(N-(9,9-diphenylfluoren-2-yl)-4-isocyanoanilino)-9-phenylcarbazol-3-yl]amino]benzonitrile

4-[(9,9-diphenylfluoren-2-yl)-[6-(N-(9,9-diphenylfluoren-2-yl)-4-isocyanoanilino)-9-phenylcarbazol-3-yl]amino]benzonitrile (PubChem CID 123836837) has the molecular formula C82H53N5 and a molecular weight of 1108.36 g/mol. Its IUPAC name is 4-[(9,9-diphenylfluoren-2-yl)-[6-(N-(9,9-diphenylfluoren-2-yl)-4-isocyanoanilino)-9-phenylcarbazol-3-yl]amino]benzonitrile.

Molecular Properties

• Compound Name: 4-[(9,9-diphenylfluoren-2-yl)-[6-(N-(9,9-diphenylfluoren-2-yl)-4-isocyanoanilino)-9-phenylcarbazol-3-yl]amino]benzonitrile
• PubChem CID: 123836837
• Molecular Formula: C82H53N5
• Molecular Weight: 1108.36 g/mol
• Exact Mass: 1107.43
• IUPAC Name: 4-[(9,9-diphenylfluoren-2-yl)-[6-(N-(9,9-diphenylfluoren-2-yl)-4-isocyanoanilino)-9-phenylcarbazol-3-yl]amino]benzonitrile
• SMILES: [C-]#[N+]c1ccc(N(c2ccc3c(c2)C(c2ccccc2)(c2ccccc2)c2ccccc2-3)c2ccc3c(c2)c2cc(N(c4ccc(C#N)cc4)c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4ccccc4-5)ccc2n3-c2ccccc2)cc1
• InChI: InChI=1S/C82H53N5/c1-84-61-37-41-64(42-38-61)86(68-44-48-72-70-32-18-20-34-76(70)82(78(72)54-68,59-25-11-4-12-26-59)60-27-13-5-14-28-60)66-46-50-80-74(52-66)73-51-65(45-49-79(73)87(80)62-29-15-6-16-30-62)85(63-39-35-56(55-83)36-40-63)67-43-47-71-69-31-17-19-33-75(69)81(77(71)53-67,57-21-7-2-8-22-57)58-23-9-3-10-24-58/h2-54H
• InChIKey: JLEKVNAPDLBAEH-UHFFFAOYSA-N
• XLogP: 20.87
• TPSA: 39.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1108.36
LogP ≤ 5	20.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(9,9-diphenylfluoren-2-yl)-[6-(N-(9,9-diphenylfluoren-2-yl)-4-isocyanoanilino)-9-phenylcarbazol-3-yl]amino]benzonitrile?

The IUPAC name of 4-[(9,9-diphenylfluoren-2-yl)-[6-(N-(9,9-diphenylfluoren-2-yl)-4-isocyanoanilino)-9-phenylcarbazol-3-yl]amino]benzonitrile (CID 123836837) is 4-[(9,9-diphenylfluoren-2-yl)-[6-(N-(9,9-diphenylfluoren-2-yl)-4-isocyanoanilino)-9-phenylcarbazol-3-yl]amino]benzonitrile.

What is the SMILES notation for 4-[(9,9-diphenylfluoren-2-yl)-[6-(N-(9,9-diphenylfluoren-2-yl)-4-isocyanoanilino)-9-phenylcarbazol-3-yl]amino]benzonitrile?

The canonical SMILES for 4-[(9,9-diphenylfluoren-2-yl)-[6-(N-(9,9-diphenylfluoren-2-yl)-4-isocyanoanilino)-9-phenylcarbazol-3-yl]amino]benzonitrile is [C-]#[N+]c1ccc(N(c2ccc3c(c2)C(c2ccccc2)(c2ccccc2)c2ccccc2-3)c2ccc3c(c2)c2cc(N(c4ccc(C#N)cc4)c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4ccccc4-5)ccc2n3-c2ccccc2)cc1.

What is the InChIKey of 4-[(9,9-diphenylfluoren-2-yl)-[6-(N-(9,9-diphenylfluoren-2-yl)-4-isocyanoanilino)-9-phenylcarbazol-3-yl]amino]benzonitrile?

The InChIKey is JLEKVNAPDLBAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H53N5/c1-84-61-37-41-64(42-38-61)86(68-44-48-72-70-32-18-20-34-76(70)82(78(72)54-68,59-25-11-4-12-26-59)60-27-13-5-14-28-60)66-46-50-80-74(52-66)73-51-65(45-49-79(73)87(80)62-29-15-6-16-30-62)85(63-39-35-56(55-83)36-40-63)67-43-47-71-69-31-17-19-33-75(69)81(77(71)53-67,57-21-7-2-8-22-57)58-23-9-3-10-24-58/h2-54H.

What are the key properties of 4-[(9,9-diphenylfluoren-2-yl)-[6-(N-(9,9-diphenylfluoren-2-yl)-4-isocyanoanilino)-9-phenylcarbazol-3-yl]amino]benzonitrile?

4-[(9,9-diphenylfluoren-2-yl)-[6-(N-(9,9-diphenylfluoren-2-yl)-4-isocyanoanilino)-9-phenylcarbazol-3-yl]amino]benzonitrile has a molecular weight of 1108.36 g/mol, XLogP of 20.87, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(9,9-diphenylfluoren-2-yl)-[6-(N-(9,9-diphenylfluoren-2-yl)-4-isocyanoanilino)-9-phenylcarbazol-3-yl]amino]benzonitrile is sourced from PubChem (CID 123836837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).