6-[3-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-2,4-diphenyltriazolo[4,5-k]phenanthridine

C52H33N7 — CID 165383195

About 6-[3-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-2,4-diphenyltriazolo[4,5-k]phenanthridine

6-[3-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-2,4-diphenyltriazolo[4,5-k]phenanthridine (PubChem CID 165383195) has the molecular formula C52H33N7 and a molecular weight of 755.89 g/mol. Its IUPAC name is 6-[3-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-2,4-diphenyltriazolo[4,5-k]phenanthridine.

Molecular Properties

• Compound Name: 6-[3-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-2,4-diphenyltriazolo[4,5-k]phenanthridine
• PubChem CID: 165383195
• Molecular Formula: C52H33N7
• Molecular Weight: 755.89 g/mol
• Exact Mass: 755.28
• IUPAC Name: 6-[3-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-2,4-diphenyltriazolo[4,5-k]phenanthridine
• SMILES: c1ccc(-c2cc3c(-c4cccc(-c5ccc(-c6cc(-c7ccccn7)nc(-c7ccccn7)c6)cc5)c4)nc4ccccc4c3c3nn(-c4ccccc4)nc23)cc1
• InChI: InChI=1S/C52H33N7/c1-3-14-36(15-4-1)42-33-43-49(52-51(42)57-59(58-52)40-18-5-2-6-19-40)41-20-7-8-21-44(41)56-50(43)38-17-13-16-37(30-38)34-24-26-35(27-25-34)39-31-47(45-22-9-11-28-53-45)55-48(32-39)46-23-10-12-29-54-46/h1-33H
• InChIKey: KVZNZDSUZISKMT-UHFFFAOYSA-N
• XLogP: 12.31
• TPSA: 82.27 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.89
LogP ≤ 5	12.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-2,4-diphenyltriazolo[4,5-k]phenanthridine?

The IUPAC name of 6-[3-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-2,4-diphenyltriazolo[4,5-k]phenanthridine (CID 165383195) is 6-[3-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-2,4-diphenyltriazolo[4,5-k]phenanthridine.

What is the SMILES notation for 6-[3-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-2,4-diphenyltriazolo[4,5-k]phenanthridine?

The canonical SMILES for 6-[3-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-2,4-diphenyltriazolo[4,5-k]phenanthridine is c1ccc(-c2cc3c(-c4cccc(-c5ccc(-c6cc(-c7ccccn7)nc(-c7ccccn7)c6)cc5)c4)nc4ccccc4c3c3nn(-c4ccccc4)nc23)cc1.

What is the InChIKey of 6-[3-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-2,4-diphenyltriazolo[4,5-k]phenanthridine?

The InChIKey is KVZNZDSUZISKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H33N7/c1-3-14-36(15-4-1)42-33-43-49(52-51(42)57-59(58-52)40-18-5-2-6-19-40)41-20-7-8-21-44(41)56-50(43)38-17-13-16-37(30-38)34-24-26-35(27-25-34)39-31-47(45-22-9-11-28-53-45)55-48(32-39)46-23-10-12-29-54-46/h1-33H.

What are the key properties of 6-[3-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-2,4-diphenyltriazolo[4,5-k]phenanthridine?

6-[3-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-2,4-diphenyltriazolo[4,5-k]phenanthridine has a molecular weight of 755.89 g/mol, XLogP of 12.31, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-2,4-diphenyltriazolo[4,5-k]phenanthridine is sourced from PubChem (CID 165383195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).