9-[3-[2-(3,6-diisocyanocarbazol-9-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-pyridinyl]carbazole-3,6-dicarbonitrile

C54H28N10 — CID 156679371

About 9-[3-[2-(3,6-diisocyanocarbazol-9-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-pyridinyl]carbazole-3,6-dicarbonitrile

9-[3-[2-(3,6-diisocyanocarbazol-9-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-pyridinyl]carbazole-3,6-dicarbonitrile (PubChem CID 156679371) has the molecular formula C54H28N10 and a molecular weight of 816.89 g/mol. Its IUPAC name is 9-[3-[2-(3,6-diisocyanocarbazol-9-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-pyridinyl]carbazole-3,6-dicarbonitrile.

Molecular Properties

• Compound Name: 9-[3-[2-(3,6-diisocyanocarbazol-9-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-pyridinyl]carbazole-3,6-dicarbonitrile
• PubChem CID: 156679371
• Molecular Formula: C54H28N10
• Molecular Weight: 816.89 g/mol
• Exact Mass: 816.25
• IUPAC Name: 9-[3-[2-(3,6-diisocyanocarbazol-9-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-pyridinyl]carbazole-3,6-dicarbonitrile
• SMILES: [C-]#[N+]c1ccc2c(c1)c1cc([N+]#[C-])ccc1n2-c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-c1cnccc1-n1c2ccc(C#N)cc2c2cc(C#N)ccc21
• InChI: InChI=1S/C54H28N10/c1-57-38-16-21-48-43(28-38)44-29-39(58-2)17-22-49(44)64(48)51-27-37(54-61-52(35-9-5-3-6-10-35)60-53(62-54)36-11-7-4-8-12-36)15-18-40(51)45-32-59-24-23-50(45)63-46-19-13-33(30-55)25-41(46)42-26-34(31-56)14-20-47(42)63/h3-29,32H
• InChIKey: GZAPPVDPCQDOLF-UHFFFAOYSA-N
• XLogP: 12.97
• TPSA: 117.72 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.89
LogP ≤ 5	12.97
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 9-[3-[2-(3,6-diisocyanocarbazol-9-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-pyridinyl]carbazole-3,6-dicarbonitrile?

The IUPAC name of 9-[3-[2-(3,6-diisocyanocarbazol-9-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-pyridinyl]carbazole-3,6-dicarbonitrile (CID 156679371) is 9-[3-[2-(3,6-diisocyanocarbazol-9-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-pyridinyl]carbazole-3,6-dicarbonitrile.

What is the SMILES notation for 9-[3-[2-(3,6-diisocyanocarbazol-9-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-pyridinyl]carbazole-3,6-dicarbonitrile?

The canonical SMILES for 9-[3-[2-(3,6-diisocyanocarbazol-9-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-pyridinyl]carbazole-3,6-dicarbonitrile is [C-]#[N+]c1ccc2c(c1)c1cc([N+]#[C-])ccc1n2-c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-c1cnccc1-n1c2ccc(C#N)cc2c2cc(C#N)ccc21.

What is the InChIKey of 9-[3-[2-(3,6-diisocyanocarbazol-9-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-pyridinyl]carbazole-3,6-dicarbonitrile?

The InChIKey is GZAPPVDPCQDOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H28N10/c1-57-38-16-21-48-43(28-38)44-29-39(58-2)17-22-49(44)64(48)51-27-37(54-61-52(35-9-5-3-6-10-35)60-53(62-54)36-11-7-4-8-12-36)15-18-40(51)45-32-59-24-23-50(45)63-46-19-13-33(30-55)25-41(46)42-26-34(31-56)14-20-47(42)63/h3-29,32H.

What are the key properties of 9-[3-[2-(3,6-diisocyanocarbazol-9-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-pyridinyl]carbazole-3,6-dicarbonitrile?

9-[3-[2-(3,6-diisocyanocarbazol-9-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-pyridinyl]carbazole-3,6-dicarbonitrile has a molecular weight of 816.89 g/mol, XLogP of 12.97, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-[2-(3,6-diisocyanocarbazol-9-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-pyridinyl]carbazole-3,6-dicarbonitrile is sourced from PubChem (CID 156679371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).