9-[3-[(2Z,4Z)-5-cyano-4-[2-(3-cyanocarbazol-9-yl)phenyl]octa-2,4,7-trien-3-yl]phenyl]carbazole-3-carbonitrile

C47H31N5 — CID 155086568

About 9-[3-[(2Z,4Z)-5-cyano-4-[2-(3-cyanocarbazol-9-yl)phenyl]octa-2,4,7-trien-3-yl]phenyl]carbazole-3-carbonitrile

9-[3-[(2Z,4Z)-5-cyano-4-[2-(3-cyanocarbazol-9-yl)phenyl]octa-2,4,7-trien-3-yl]phenyl]carbazole-3-carbonitrile (PubChem CID 155086568) has the molecular formula C47H31N5 and a molecular weight of 665.80 g/mol. Its IUPAC name is 9-[3-[(2Z,4Z)-5-cyano-4-[2-(3-cyanocarbazol-9-yl)phenyl]octa-2,4,7-trien-3-yl]phenyl]carbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 9-[3-[(2Z,4Z)-5-cyano-4-[2-(3-cyanocarbazol-9-yl)phenyl]octa-2,4,7-trien-3-yl]phenyl]carbazole-3-carbonitrile
• PubChem CID: 155086568
• Molecular Formula: C47H31N5
• Molecular Weight: 665.80 g/mol
• Exact Mass: 665.26
• IUPAC Name: 9-[3-[(2Z,4Z)-5-cyano-4-[2-(3-cyanocarbazol-9-yl)phenyl]octa-2,4,7-trien-3-yl]phenyl]carbazole-3-carbonitrile
• SMILES: C=CC/C(C#N)=C(C(=C/C)\c1cccc(-n2c3ccccc3c3cc(C#N)ccc32)c1)/c1ccccc1-n1c2ccccc2c2cc(C#N)ccc21
• InChI: InChI=1S/C47H31N5/c1-3-12-34(30-50)47(39-17-7-10-20-44(39)52-43-19-9-6-16-38(43)41-26-32(29-49)22-24-46(41)52)36(4-2)33-13-11-14-35(27-33)51-42-18-8-5-15-37(42)40-25-31(28-48)21-23-45(40)51/h3-11,13-27H,1,12H2,2H3/b36-4-,47-34-
• InChIKey: UAZAJCZMVAVJPT-BCSQUMQASA-N
• XLogP: 11.58
• TPSA: 81.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.80
LogP ≤ 5	11.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[3-[(2Z,4Z)-5-cyano-4-[2-(3-cyanocarbazol-9-yl)phenyl]octa-2,4,7-trien-3-yl]phenyl]carbazole-3-carbonitrile?

The IUPAC name of 9-[3-[(2Z,4Z)-5-cyano-4-[2-(3-cyanocarbazol-9-yl)phenyl]octa-2,4,7-trien-3-yl]phenyl]carbazole-3-carbonitrile (CID 155086568) is 9-[3-[(2Z,4Z)-5-cyano-4-[2-(3-cyanocarbazol-9-yl)phenyl]octa-2,4,7-trien-3-yl]phenyl]carbazole-3-carbonitrile.

What is the SMILES notation for 9-[3-[(2Z,4Z)-5-cyano-4-[2-(3-cyanocarbazol-9-yl)phenyl]octa-2,4,7-trien-3-yl]phenyl]carbazole-3-carbonitrile?

The canonical SMILES for 9-[3-[(2Z,4Z)-5-cyano-4-[2-(3-cyanocarbazol-9-yl)phenyl]octa-2,4,7-trien-3-yl]phenyl]carbazole-3-carbonitrile is C=CC/C(C#N)=C(C(=C/C)\c1cccc(-n2c3ccccc3c3cc(C#N)ccc32)c1)/c1ccccc1-n1c2ccccc2c2cc(C#N)ccc21.

What is the InChIKey of 9-[3-[(2Z,4Z)-5-cyano-4-[2-(3-cyanocarbazol-9-yl)phenyl]octa-2,4,7-trien-3-yl]phenyl]carbazole-3-carbonitrile?

The InChIKey is UAZAJCZMVAVJPT-BCSQUMQASA-N. The full InChI is InChI=1S/C47H31N5/c1-3-12-34(30-50)47(39-17-7-10-20-44(39)52-43-19-9-6-16-38(43)41-26-32(29-49)22-24-46(41)52)36(4-2)33-13-11-14-35(27-33)51-42-18-8-5-15-37(42)40-25-31(28-48)21-23-45(40)51/h3-11,13-27H,1,12H2,2H3/b36-4-,47-34-.

What are the key properties of 9-[3-[(2Z,4Z)-5-cyano-4-[2-(3-cyanocarbazol-9-yl)phenyl]octa-2,4,7-trien-3-yl]phenyl]carbazole-3-carbonitrile?

9-[3-[(2Z,4Z)-5-cyano-4-[2-(3-cyanocarbazol-9-yl)phenyl]octa-2,4,7-trien-3-yl]phenyl]carbazole-3-carbonitrile has a molecular weight of 665.80 g/mol, XLogP of 11.58, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-[(2Z,4Z)-5-cyano-4-[2-(3-cyanocarbazol-9-yl)phenyl]octa-2,4,7-trien-3-yl]phenyl]carbazole-3-carbonitrile is sourced from PubChem (CID 155086568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).