5-[3-[N-[9-(3-cyano-5-isocyanophenyl)carbazol-3-yl]-4-(4-phenylphenyl)anilino]carbazol-9-yl]benzene-1,3-dicarbonitrile

C58H33N7 — CID 140810338

About 5-[3-[N-[9-(3-cyano-5-isocyanophenyl)carbazol-3-yl]-4-(4-phenylphenyl)anilino]carbazol-9-yl]benzene-1,3-dicarbonitrile

5-[3-[N-[9-(3-cyano-5-isocyanophenyl)carbazol-3-yl]-4-(4-phenylphenyl)anilino]carbazol-9-yl]benzene-1,3-dicarbonitrile (PubChem CID 140810338) has the molecular formula C58H33N7 and a molecular weight of 827.95 g/mol. Its IUPAC name is 5-[3-[N-[9-(3-cyano-5-isocyanophenyl)carbazol-3-yl]-4-(4-phenylphenyl)anilino]carbazol-9-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 5-[3-[N-[9-(3-cyano-5-isocyanophenyl)carbazol-3-yl]-4-(4-phenylphenyl)anilino]carbazol-9-yl]benzene-1,3-dicarbonitrile
• PubChem CID: 140810338
• Molecular Formula: C58H33N7
• Molecular Weight: 827.95 g/mol
• Exact Mass: 827.28
• IUPAC Name: 5-[3-[N-[9-(3-cyano-5-isocyanophenyl)carbazol-3-yl]-4-(4-phenylphenyl)anilino]carbazol-9-yl]benzene-1,3-dicarbonitrile
• SMILES: [C-]#[N+]c1cc(C#N)cc(-n2c3ccccc3c3cc(N(c4ccc(-c5ccc(-c6ccccc6)cc5)cc4)c4ccc5c(c4)c4ccccc4n5-c4cc(C#N)cc(C#N)c4)ccc32)c1
• InChI: InChI=1S/C58H33N7/c1-62-45-28-40(37-61)31-50(32-45)65-56-14-8-6-12-52(56)54-34-48(24-26-58(54)65)63(46-21-19-44(20-22-46)43-17-15-42(16-18-43)41-9-3-2-4-10-41)47-23-25-57-53(33-47)51-11-5-7-13-55(51)64(57)49-29-38(35-59)27-39(30-49)36-60/h2-34H
• InChIKey: ZJBPSVRPIJIUJW-UHFFFAOYSA-N
• XLogP: 14.85
• TPSA: 88.83 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.95
LogP ≤ 5	14.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[N-[9-(3-cyano-5-isocyanophenyl)carbazol-3-yl]-4-(4-phenylphenyl)anilino]carbazol-9-yl]benzene-1,3-dicarbonitrile?

The IUPAC name of 5-[3-[N-[9-(3-cyano-5-isocyanophenyl)carbazol-3-yl]-4-(4-phenylphenyl)anilino]carbazol-9-yl]benzene-1,3-dicarbonitrile (CID 140810338) is 5-[3-[N-[9-(3-cyano-5-isocyanophenyl)carbazol-3-yl]-4-(4-phenylphenyl)anilino]carbazol-9-yl]benzene-1,3-dicarbonitrile.

What is the SMILES notation for 5-[3-[N-[9-(3-cyano-5-isocyanophenyl)carbazol-3-yl]-4-(4-phenylphenyl)anilino]carbazol-9-yl]benzene-1,3-dicarbonitrile?

The canonical SMILES for 5-[3-[N-[9-(3-cyano-5-isocyanophenyl)carbazol-3-yl]-4-(4-phenylphenyl)anilino]carbazol-9-yl]benzene-1,3-dicarbonitrile is [C-]#[N+]c1cc(C#N)cc(-n2c3ccccc3c3cc(N(c4ccc(-c5ccc(-c6ccccc6)cc5)cc4)c4ccc5c(c4)c4ccccc4n5-c4cc(C#N)cc(C#N)c4)ccc32)c1.

What is the InChIKey of 5-[3-[N-[9-(3-cyano-5-isocyanophenyl)carbazol-3-yl]-4-(4-phenylphenyl)anilino]carbazol-9-yl]benzene-1,3-dicarbonitrile?

The InChIKey is ZJBPSVRPIJIUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H33N7/c1-62-45-28-40(37-61)31-50(32-45)65-56-14-8-6-12-52(56)54-34-48(24-26-58(54)65)63(46-21-19-44(20-22-46)43-17-15-42(16-18-43)41-9-3-2-4-10-41)47-23-25-57-53(33-47)51-11-5-7-13-55(51)64(57)49-29-38(35-59)27-39(30-49)36-60/h2-34H.

What are the key properties of 5-[3-[N-[9-(3-cyano-5-isocyanophenyl)carbazol-3-yl]-4-(4-phenylphenyl)anilino]carbazol-9-yl]benzene-1,3-dicarbonitrile?

5-[3-[N-[9-(3-cyano-5-isocyanophenyl)carbazol-3-yl]-4-(4-phenylphenyl)anilino]carbazol-9-yl]benzene-1,3-dicarbonitrile has a molecular weight of 827.95 g/mol, XLogP of 14.85, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[N-[9-(3-cyano-5-isocyanophenyl)carbazol-3-yl]-4-(4-phenylphenyl)anilino]carbazol-9-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 140810338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).