9-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-4,6-diphenyl-[1,2,5]oxadiazolo[3,4-k]phenanthridine

C46H28N6O — CID 165382974

About 9-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-4,6-diphenyl-[1,2,5]oxadiazolo[3,4-k]phenanthridine

9-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-4,6-diphenyl-[1,2,5]oxadiazolo[3,4-k]phenanthridine (PubChem CID 165382974) has the molecular formula C46H28N6O and a molecular weight of 680.77 g/mol. Its IUPAC name is 9-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-4,6-diphenyl-[1,2,5]oxadiazolo[3,4-k]phenanthridine.

Molecular Properties

• Compound Name: 9-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-4,6-diphenyl-[1,2,5]oxadiazolo[3,4-k]phenanthridine
• PubChem CID: 165382974
• Molecular Formula: C46H28N6O
• Molecular Weight: 680.77 g/mol
• Exact Mass: 680.23
• IUPAC Name: 9-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-4,6-diphenyl-[1,2,5]oxadiazolo[3,4-k]phenanthridine
• SMILES: c1ccc(-c2nc3cc(-c4ccc(-c5cc(-c6ccccn6)nc(-c6ccccn6)c5)cc4)ccc3c3c2cc(-c2ccccc2)c2nonc23)cc1
• InChI: InChI=1S/C46H28N6O/c1-3-11-31(12-4-1)36-28-37-43(46-45(36)51-53-52-46)35-22-21-33(25-40(35)50-44(37)32-13-5-2-6-14-32)29-17-19-30(20-18-29)34-26-41(38-15-7-9-23-47-38)49-42(27-34)39-16-8-10-24-48-39/h1-28H
• InChIKey: SILGLJWHSHGFMH-UHFFFAOYSA-N
• XLogP: 11.11
• TPSA: 90.48 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.77
LogP ≤ 5	11.11
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 9-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-4,6-diphenyl-[1,2,5]oxadiazolo[3,4-k]phenanthridine?

The IUPAC name of 9-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-4,6-diphenyl-[1,2,5]oxadiazolo[3,4-k]phenanthridine (CID 165382974) is 9-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-4,6-diphenyl-[1,2,5]oxadiazolo[3,4-k]phenanthridine.

What is the SMILES notation for 9-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-4,6-diphenyl-[1,2,5]oxadiazolo[3,4-k]phenanthridine?

The canonical SMILES for 9-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-4,6-diphenyl-[1,2,5]oxadiazolo[3,4-k]phenanthridine is c1ccc(-c2nc3cc(-c4ccc(-c5cc(-c6ccccn6)nc(-c6ccccn6)c5)cc4)ccc3c3c2cc(-c2ccccc2)c2nonc23)cc1.

What is the InChIKey of 9-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-4,6-diphenyl-[1,2,5]oxadiazolo[3,4-k]phenanthridine?

The InChIKey is SILGLJWHSHGFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N6O/c1-3-11-31(12-4-1)36-28-37-43(46-45(36)51-53-52-46)35-22-21-33(25-40(35)50-44(37)32-13-5-2-6-14-32)29-17-19-30(20-18-29)34-26-41(38-15-7-9-23-47-38)49-42(27-34)39-16-8-10-24-48-39/h1-28H.

What are the key properties of 9-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-4,6-diphenyl-[1,2,5]oxadiazolo[3,4-k]phenanthridine?

9-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-4,6-diphenyl-[1,2,5]oxadiazolo[3,4-k]phenanthridine has a molecular weight of 680.77 g/mol, XLogP of 11.11, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-4,6-diphenyl-[1,2,5]oxadiazolo[3,4-k]phenanthridine is sourced from PubChem (CID 165382974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).