3-[6-[3-phenanthren-9-yl-5-(2-phenylcarbazol-9-yl)phenyl]-4-phenyl-2-pyridinyl]-9-phenylcarbazole

C67H43N3 — CID 139500873

About 3-[6-[3-phenanthren-9-yl-5-(2-phenylcarbazol-9-yl)phenyl]-4-phenyl-2-pyridinyl]-9-phenylcarbazole

3-[6-[3-phenanthren-9-yl-5-(2-phenylcarbazol-9-yl)phenyl]-4-phenyl-2-pyridinyl]-9-phenylcarbazole (PubChem CID 139500873) has the molecular formula C67H43N3 and a molecular weight of 890.10 g/mol. Its IUPAC name is 3-[6-[3-phenanthren-9-yl-5-(2-phenylcarbazol-9-yl)phenyl]-4-phenyl-2-pyridinyl]-9-phenylcarbazole.

Molecular Properties

• Compound Name: 3-[6-[3-phenanthren-9-yl-5-(2-phenylcarbazol-9-yl)phenyl]-4-phenyl-2-pyridinyl]-9-phenylcarbazole
• PubChem CID: 139500873
• Molecular Formula: C67H43N3
• Molecular Weight: 890.10 g/mol
• Exact Mass: 889.35
• IUPAC Name: 3-[6-[3-phenanthren-9-yl-5-(2-phenylcarbazol-9-yl)phenyl]-4-phenyl-2-pyridinyl]-9-phenylcarbazole
• SMILES: c1ccc(-c2cc(-c3cc(-c4cc5ccccc5c5ccccc45)cc(-n4c5ccccc5c5ccc(-c6ccccc6)cc54)c3)nc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)c2)cc1
• InChI: InChI=1S/C67H43N3/c1-4-18-44(19-5-1)46-32-34-59-57-28-14-16-30-64(57)70(67(59)43-46)53-37-50(60-39-47-22-10-11-25-54(47)55-26-12-13-27-56(55)60)36-51(38-53)63-42-49(45-20-6-2-7-21-45)41-62(68-63)48-33-35-66-61(40-48)58-29-15-17-31-65(58)69(66)52-23-8-3-9-24-52/h1-43H
• InChIKey: QIZQFHPUEZRWOK-UHFFFAOYSA-N
• XLogP: 17.92
• TPSA: 22.75 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	890.10
LogP ≤ 5	17.92
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-[6-[3-phenanthren-9-yl-5-(2-phenylcarbazol-9-yl)phenyl]-4-phenyl-2-pyridinyl]-9-phenylcarbazole?

The IUPAC name of 3-[6-[3-phenanthren-9-yl-5-(2-phenylcarbazol-9-yl)phenyl]-4-phenyl-2-pyridinyl]-9-phenylcarbazole (CID 139500873) is 3-[6-[3-phenanthren-9-yl-5-(2-phenylcarbazol-9-yl)phenyl]-4-phenyl-2-pyridinyl]-9-phenylcarbazole.

What is the SMILES notation for 3-[6-[3-phenanthren-9-yl-5-(2-phenylcarbazol-9-yl)phenyl]-4-phenyl-2-pyridinyl]-9-phenylcarbazole?

The canonical SMILES for 3-[6-[3-phenanthren-9-yl-5-(2-phenylcarbazol-9-yl)phenyl]-4-phenyl-2-pyridinyl]-9-phenylcarbazole is c1ccc(-c2cc(-c3cc(-c4cc5ccccc5c5ccccc45)cc(-n4c5ccccc5c5ccc(-c6ccccc6)cc54)c3)nc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)c2)cc1.

What is the InChIKey of 3-[6-[3-phenanthren-9-yl-5-(2-phenylcarbazol-9-yl)phenyl]-4-phenyl-2-pyridinyl]-9-phenylcarbazole?

The InChIKey is QIZQFHPUEZRWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H43N3/c1-4-18-44(19-5-1)46-32-34-59-57-28-14-16-30-64(57)70(67(59)43-46)53-37-50(60-39-47-22-10-11-25-54(47)55-26-12-13-27-56(55)60)36-51(38-53)63-42-49(45-20-6-2-7-21-45)41-62(68-63)48-33-35-66-61(40-48)58-29-15-17-31-65(58)69(66)52-23-8-3-9-24-52/h1-43H.

What are the key properties of 3-[6-[3-phenanthren-9-yl-5-(2-phenylcarbazol-9-yl)phenyl]-4-phenyl-2-pyridinyl]-9-phenylcarbazole?

3-[6-[3-phenanthren-9-yl-5-(2-phenylcarbazol-9-yl)phenyl]-4-phenyl-2-pyridinyl]-9-phenylcarbazole has a molecular weight of 890.10 g/mol, XLogP of 17.92, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[3-phenanthren-9-yl-5-(2-phenylcarbazol-9-yl)phenyl]-4-phenyl-2-pyridinyl]-9-phenylcarbazole is sourced from PubChem (CID 139500873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).