5-[7-(3-cyano-5-isocyanophenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(9-phenylcarbazol-1-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile

C67H37N9 — CID 155628177

About 5-[7-(3-cyano-5-isocyanophenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(9-phenylcarbazol-1-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile

5-[7-(3-cyano-5-isocyanophenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(9-phenylcarbazol-1-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile (PubChem CID 155628177) has the molecular formula C67H37N9 and a molecular weight of 968.10 g/mol. Its IUPAC name is 5-[7-(3-cyano-5-isocyanophenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(9-phenylcarbazol-1-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 5-[7-(3-cyano-5-isocyanophenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(9-phenylcarbazol-1-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
• PubChem CID: 155628177
• Molecular Formula: C67H37N9
• Molecular Weight: 968.10 g/mol
• Exact Mass: 967.32
• IUPAC Name: 5-[7-(3-cyano-5-isocyanophenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(9-phenylcarbazol-1-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
• SMILES: [C-]#[N+]c1cc(C#N)cc(-c2ccc3c4ccc(-c5cc(C#N)cc(C#N)c5)cc4n(-c4ccc(-c5cccc6c7ccccc7n(-c7ccccc7)c56)cc4-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3c2)c1
• InChI: InChI=1S/C67H37N9/c1-71-52-34-44(41-70)33-51(35-52)48-25-28-57-56-27-24-47(50-31-42(39-68)30-43(32-50)40-69)37-62(56)76(63(57)38-48)61-29-26-49(54-21-13-22-58-55-20-11-12-23-60(55)75(64(54)58)53-18-9-4-10-19-53)36-59(61)67-73-65(45-14-5-2-6-15-45)72-66(74-67)46-16-7-3-8-17-46/h2-38H
• InChIKey: VAMOQQKWWLNVDT-UHFFFAOYSA-N
• XLogP: 16.23
• TPSA: 124.26 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	968.10
LogP ≤ 5	16.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[7-(3-cyano-5-isocyanophenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(9-phenylcarbazol-1-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile?

The IUPAC name of 5-[7-(3-cyano-5-isocyanophenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(9-phenylcarbazol-1-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile (CID 155628177) is 5-[7-(3-cyano-5-isocyanophenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(9-phenylcarbazol-1-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile.

What is the SMILES notation for 5-[7-(3-cyano-5-isocyanophenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(9-phenylcarbazol-1-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile?

The canonical SMILES for 5-[7-(3-cyano-5-isocyanophenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(9-phenylcarbazol-1-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile is [C-]#[N+]c1cc(C#N)cc(-c2ccc3c4ccc(-c5cc(C#N)cc(C#N)c5)cc4n(-c4ccc(-c5cccc6c7ccccc7n(-c7ccccc7)c56)cc4-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3c2)c1.

What is the InChIKey of 5-[7-(3-cyano-5-isocyanophenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(9-phenylcarbazol-1-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile?

The InChIKey is VAMOQQKWWLNVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H37N9/c1-71-52-34-44(41-70)33-51(35-52)48-25-28-57-56-27-24-47(50-31-42(39-68)30-43(32-50)40-69)37-62(56)76(63(57)38-48)61-29-26-49(54-21-13-22-58-55-20-11-12-23-60(55)75(64(54)58)53-18-9-4-10-19-53)36-59(61)67-73-65(45-14-5-2-6-15-45)72-66(74-67)46-16-7-3-8-17-46/h2-38H.

What are the key properties of 5-[7-(3-cyano-5-isocyanophenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(9-phenylcarbazol-1-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile?

5-[7-(3-cyano-5-isocyanophenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(9-phenylcarbazol-1-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile has a molecular weight of 968.10 g/mol, XLogP of 16.23, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-(3-cyano-5-isocyanophenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(9-phenylcarbazol-1-yl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 155628177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).