4-carbazol-9-yl-2,6-bis(3,6-diphenyl-9H-fluoren-9-yl)-5-isocyanobenzene-1,3-dicarbonitrile

C71H42N4 — CID 158953313

About 4-carbazol-9-yl-2,6-bis(3,6-diphenyl-9H-fluoren-9-yl)-5-isocyanobenzene-1,3-dicarbonitrile

4-carbazol-9-yl-2,6-bis(3,6-diphenyl-9H-fluoren-9-yl)-5-isocyanobenzene-1,3-dicarbonitrile (PubChem CID 158953313) has the molecular formula C71H42N4 and a molecular weight of 951.15 g/mol. Its IUPAC name is 4-carbazol-9-yl-2,6-bis(3,6-diphenyl-9H-fluoren-9-yl)-5-isocyanobenzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 4-carbazol-9-yl-2,6-bis(3,6-diphenyl-9H-fluoren-9-yl)-5-isocyanobenzene-1,3-dicarbonitrile
• PubChem CID: 158953313
• Molecular Formula: C71H42N4
• Molecular Weight: 951.15 g/mol
• Exact Mass: 950.34
• IUPAC Name: 4-carbazol-9-yl-2,6-bis(3,6-diphenyl-9H-fluoren-9-yl)-5-isocyanobenzene-1,3-dicarbonitrile
• SMILES: [C-]#[N+]c1c(C2c3ccc(-c4ccccc4)cc3-c3cc(-c4ccccc4)ccc32)c(C#N)c(C2c3ccc(-c4ccccc4)cc3-c3cc(-c4ccccc4)ccc32)c(C#N)c1-n1c2ccccc2c2ccccc21
• InChI: InChI=1S/C71H42N4/c1-74-70-69(67-56-36-32-50(46-22-10-4-11-23-46)40-60(56)61-41-51(33-37-57(61)67)47-24-12-5-13-25-47)62(42-72)68(63(43-73)71(70)75-64-28-16-14-26-52(64)53-27-15-17-29-65(53)75)66-54-34-30-48(44-18-6-2-7-19-44)38-58(54)59-39-49(31-35-55(59)66)45-20-8-3-9-21-45/h2-41,66-67H
• InChIKey: LGACZPANCBVFLG-UHFFFAOYSA-N
• XLogP: 18.07
• TPSA: 56.87 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	951.15
LogP ≤ 5	18.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-carbazol-9-yl-2,6-bis(3,6-diphenyl-9H-fluoren-9-yl)-5-isocyanobenzene-1,3-dicarbonitrile?

The IUPAC name of 4-carbazol-9-yl-2,6-bis(3,6-diphenyl-9H-fluoren-9-yl)-5-isocyanobenzene-1,3-dicarbonitrile (CID 158953313) is 4-carbazol-9-yl-2,6-bis(3,6-diphenyl-9H-fluoren-9-yl)-5-isocyanobenzene-1,3-dicarbonitrile.

What is the SMILES notation for 4-carbazol-9-yl-2,6-bis(3,6-diphenyl-9H-fluoren-9-yl)-5-isocyanobenzene-1,3-dicarbonitrile?

The canonical SMILES for 4-carbazol-9-yl-2,6-bis(3,6-diphenyl-9H-fluoren-9-yl)-5-isocyanobenzene-1,3-dicarbonitrile is [C-]#[N+]c1c(C2c3ccc(-c4ccccc4)cc3-c3cc(-c4ccccc4)ccc32)c(C#N)c(C2c3ccc(-c4ccccc4)cc3-c3cc(-c4ccccc4)ccc32)c(C#N)c1-n1c2ccccc2c2ccccc21.

What is the InChIKey of 4-carbazol-9-yl-2,6-bis(3,6-diphenyl-9H-fluoren-9-yl)-5-isocyanobenzene-1,3-dicarbonitrile?

The InChIKey is LGACZPANCBVFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H42N4/c1-74-70-69(67-56-36-32-50(46-22-10-4-11-23-46)40-60(56)61-41-51(33-37-57(61)67)47-24-12-5-13-25-47)62(42-72)68(63(43-73)71(70)75-64-28-16-14-26-52(64)53-27-15-17-29-65(53)75)66-54-34-30-48(44-18-6-2-7-19-44)38-58(54)59-39-49(31-35-55(59)66)45-20-8-3-9-21-45/h2-41,66-67H.

What are the key properties of 4-carbazol-9-yl-2,6-bis(3,6-diphenyl-9H-fluoren-9-yl)-5-isocyanobenzene-1,3-dicarbonitrile?

4-carbazol-9-yl-2,6-bis(3,6-diphenyl-9H-fluoren-9-yl)-5-isocyanobenzene-1,3-dicarbonitrile has a molecular weight of 951.15 g/mol, XLogP of 18.07, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-carbazol-9-yl-2,6-bis(3,6-diphenyl-9H-fluoren-9-yl)-5-isocyanobenzene-1,3-dicarbonitrile is sourced from PubChem (CID 158953313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).