2-[5-(2-cyano-6-isocyanophenyl)-9-(3,5-diphenylphenyl)carbazol-1-yl]benzene-1,3-dicarbonitrile

C46H25N5 — CID 155645720

About 2-[5-(2-cyano-6-isocyanophenyl)-9-(3,5-diphenylphenyl)carbazol-1-yl]benzene-1,3-dicarbonitrile

2-[5-(2-cyano-6-isocyanophenyl)-9-(3,5-diphenylphenyl)carbazol-1-yl]benzene-1,3-dicarbonitrile (PubChem CID 155645720) has the molecular formula C46H25N5 and a molecular weight of 647.74 g/mol. Its IUPAC name is 2-[5-(2-cyano-6-isocyanophenyl)-9-(3,5-diphenylphenyl)carbazol-1-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 2-[5-(2-cyano-6-isocyanophenyl)-9-(3,5-diphenylphenyl)carbazol-1-yl]benzene-1,3-dicarbonitrile
• PubChem CID: 155645720
• Molecular Formula: C46H25N5
• Molecular Weight: 647.74 g/mol
• Exact Mass: 647.21
• IUPAC Name: 2-[5-(2-cyano-6-isocyanophenyl)-9-(3,5-diphenylphenyl)carbazol-1-yl]benzene-1,3-dicarbonitrile
• SMILES: [C-]#[N+]c1cccc(C#N)c1-c1cccc2c1c1cccc(-c3c(C#N)cccc3C#N)c1n2-c1cc(-c2ccccc2)cc(-c2ccccc2)c1
• InChI: InChI=1S/C46H25N5/c1-50-41-22-9-18-34(29-49)44(41)38-19-11-23-42-45(38)40-21-10-20-39(43-32(27-47)16-8-17-33(43)28-48)46(40)51(42)37-25-35(30-12-4-2-5-13-30)24-36(26-37)31-14-6-3-7-15-31/h2-26H
• InChIKey: UDEXNJOUWXPLNN-UHFFFAOYSA-N
• XLogP: 11.62
• TPSA: 80.66 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.74
LogP ≤ 5	11.62
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 2-[5-(2-cyano-6-isocyanophenyl)-9-(3,5-diphenylphenyl)carbazol-1-yl]benzene-1,3-dicarbonitrile?

The IUPAC name of 2-[5-(2-cyano-6-isocyanophenyl)-9-(3,5-diphenylphenyl)carbazol-1-yl]benzene-1,3-dicarbonitrile (CID 155645720) is 2-[5-(2-cyano-6-isocyanophenyl)-9-(3,5-diphenylphenyl)carbazol-1-yl]benzene-1,3-dicarbonitrile.

What is the SMILES notation for 2-[5-(2-cyano-6-isocyanophenyl)-9-(3,5-diphenylphenyl)carbazol-1-yl]benzene-1,3-dicarbonitrile?

The canonical SMILES for 2-[5-(2-cyano-6-isocyanophenyl)-9-(3,5-diphenylphenyl)carbazol-1-yl]benzene-1,3-dicarbonitrile is [C-]#[N+]c1cccc(C#N)c1-c1cccc2c1c1cccc(-c3c(C#N)cccc3C#N)c1n2-c1cc(-c2ccccc2)cc(-c2ccccc2)c1.

What is the InChIKey of 2-[5-(2-cyano-6-isocyanophenyl)-9-(3,5-diphenylphenyl)carbazol-1-yl]benzene-1,3-dicarbonitrile?

The InChIKey is UDEXNJOUWXPLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H25N5/c1-50-41-22-9-18-34(29-49)44(41)38-19-11-23-42-45(38)40-21-10-20-39(43-32(27-47)16-8-17-33(43)28-48)46(40)51(42)37-25-35(30-12-4-2-5-13-30)24-36(26-37)31-14-6-3-7-15-31/h2-26H.

What are the key properties of 2-[5-(2-cyano-6-isocyanophenyl)-9-(3,5-diphenylphenyl)carbazol-1-yl]benzene-1,3-dicarbonitrile?

2-[5-(2-cyano-6-isocyanophenyl)-9-(3,5-diphenylphenyl)carbazol-1-yl]benzene-1,3-dicarbonitrile has a molecular weight of 647.74 g/mol, XLogP of 11.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(2-cyano-6-isocyanophenyl)-9-(3,5-diphenylphenyl)carbazol-1-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 155645720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).