3-(9-phenylcarbazol-2-yl)-9-[3-(6-triphenylen-2-yl-2-pyridinyl)phenyl]carbazole

C59H37N3 — CID 118509091

About 3-(9-phenylcarbazol-2-yl)-9-[3-(6-triphenylen-2-yl-2-pyridinyl)phenyl]carbazole

3-(9-phenylcarbazol-2-yl)-9-[3-(6-triphenylen-2-yl-2-pyridinyl)phenyl]carbazole (PubChem CID 118509091) has the molecular formula C59H37N3 and a molecular weight of 787.97 g/mol. Its IUPAC name is 3-(9-phenylcarbazol-2-yl)-9-[3-(6-triphenylen-2-yl-2-pyridinyl)phenyl]carbazole.

Molecular Properties

• Compound Name: 3-(9-phenylcarbazol-2-yl)-9-[3-(6-triphenylen-2-yl-2-pyridinyl)phenyl]carbazole
• PubChem CID: 118509091
• Molecular Formula: C59H37N3
• Molecular Weight: 787.97 g/mol
• Exact Mass: 787.30
• IUPAC Name: 3-(9-phenylcarbazol-2-yl)-9-[3-(6-triphenylen-2-yl-2-pyridinyl)phenyl]carbazole
• SMILES: c1ccc(-n2c3ccccc3c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4cccc(-c5cccc(-c6ccc7c8ccccc8c8ccccc8c7c6)n5)c4)cc32)cc1
• InChI: InChI=1S/C59H37N3/c1-2-15-42(16-3-1)61-56-26-10-8-22-49(56)51-32-28-39(37-59(51)61)38-30-33-58-53(35-38)50-23-9-11-27-57(50)62(58)43-17-12-14-40(34-43)54-24-13-25-55(60-54)41-29-31-48-46-20-5-4-18-44(46)45-19-6-7-21-47(45)52(48)36-41/h1-37H
• InChIKey: BKGKKRKUNFIKBZ-UHFFFAOYSA-N
• XLogP: 15.74
• TPSA: 22.75 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.97
LogP ≤ 5	15.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(9-phenylcarbazol-2-yl)-9-[3-(6-triphenylen-2-yl-2-pyridinyl)phenyl]carbazole?

The IUPAC name of 3-(9-phenylcarbazol-2-yl)-9-[3-(6-triphenylen-2-yl-2-pyridinyl)phenyl]carbazole (CID 118509091) is 3-(9-phenylcarbazol-2-yl)-9-[3-(6-triphenylen-2-yl-2-pyridinyl)phenyl]carbazole.

What is the SMILES notation for 3-(9-phenylcarbazol-2-yl)-9-[3-(6-triphenylen-2-yl-2-pyridinyl)phenyl]carbazole?

The canonical SMILES for 3-(9-phenylcarbazol-2-yl)-9-[3-(6-triphenylen-2-yl-2-pyridinyl)phenyl]carbazole is c1ccc(-n2c3ccccc3c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4cccc(-c5cccc(-c6ccc7c8ccccc8c8ccccc8c7c6)n5)c4)cc32)cc1.

What is the InChIKey of 3-(9-phenylcarbazol-2-yl)-9-[3-(6-triphenylen-2-yl-2-pyridinyl)phenyl]carbazole?

The InChIKey is BKGKKRKUNFIKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H37N3/c1-2-15-42(16-3-1)61-56-26-10-8-22-49(56)51-32-28-39(37-59(51)61)38-30-33-58-53(35-38)50-23-9-11-27-57(50)62(58)43-17-12-14-40(34-43)54-24-13-25-55(60-54)41-29-31-48-46-20-5-4-18-44(46)45-19-6-7-21-47(45)52(48)36-41/h1-37H.

What are the key properties of 3-(9-phenylcarbazol-2-yl)-9-[3-(6-triphenylen-2-yl-2-pyridinyl)phenyl]carbazole?

3-(9-phenylcarbazol-2-yl)-9-[3-(6-triphenylen-2-yl-2-pyridinyl)phenyl]carbazole has a molecular weight of 787.97 g/mol, XLogP of 15.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(9-phenylcarbazol-2-yl)-9-[3-(6-triphenylen-2-yl-2-pyridinyl)phenyl]carbazole is sourced from PubChem (CID 118509091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).