4-[4-[7-[7-(3,5-diphenylphenyl)quinolin-2-yl]quinolin-2-yl]phenyl]-1,10-phenanthroline

C54H34N4 — CID 164779323

About 4-[4-[7-[7-(3,5-diphenylphenyl)quinolin-2-yl]quinolin-2-yl]phenyl]-1,10-phenanthroline

4-[4-[7-[7-(3,5-diphenylphenyl)quinolin-2-yl]quinolin-2-yl]phenyl]-1,10-phenanthroline (PubChem CID 164779323) has the molecular formula C54H34N4 and a molecular weight of 738.89 g/mol. Its IUPAC name is 4-[4-[7-[7-(3,5-diphenylphenyl)quinolin-2-yl]quinolin-2-yl]phenyl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 4-[4-[7-[7-(3,5-diphenylphenyl)quinolin-2-yl]quinolin-2-yl]phenyl]-1,10-phenanthroline
• PubChem CID: 164779323
• Molecular Formula: C54H34N4
• Molecular Weight: 738.89 g/mol
• Exact Mass: 738.28
• IUPAC Name: 4-[4-[7-[7-(3,5-diphenylphenyl)quinolin-2-yl]quinolin-2-yl]phenyl]-1,10-phenanthroline
• SMILES: c1ccc(-c2cc(-c3ccccc3)cc(-c3ccc4ccc(-c5ccc6ccc(-c7ccc(-c8ccnc9c8ccc8cccnc89)cc7)nc6c5)nc4c3)c2)cc1
• InChI: InChI=1S/C54H34N4/c1-3-8-35(9-4-1)44-30-45(36-10-5-2-6-11-36)32-46(31-44)42-19-17-39-23-26-50(58-51(39)33-42)43-20-18-40-22-25-49(57-52(40)34-43)38-15-13-37(14-16-38)47-27-29-56-54-48(47)24-21-41-12-7-28-55-53(41)54/h1-34H
• InChIKey: MBINMPPZKUDCLI-UHFFFAOYSA-N
• XLogP: 13.88
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.89
LogP ≤ 5	13.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[7-[7-(3,5-diphenylphenyl)quinolin-2-yl]quinolin-2-yl]phenyl]-1,10-phenanthroline?

The IUPAC name of 4-[4-[7-[7-(3,5-diphenylphenyl)quinolin-2-yl]quinolin-2-yl]phenyl]-1,10-phenanthroline (CID 164779323) is 4-[4-[7-[7-(3,5-diphenylphenyl)quinolin-2-yl]quinolin-2-yl]phenyl]-1,10-phenanthroline.

What is the SMILES notation for 4-[4-[7-[7-(3,5-diphenylphenyl)quinolin-2-yl]quinolin-2-yl]phenyl]-1,10-phenanthroline?

The canonical SMILES for 4-[4-[7-[7-(3,5-diphenylphenyl)quinolin-2-yl]quinolin-2-yl]phenyl]-1,10-phenanthroline is c1ccc(-c2cc(-c3ccccc3)cc(-c3ccc4ccc(-c5ccc6ccc(-c7ccc(-c8ccnc9c8ccc8cccnc89)cc7)nc6c5)nc4c3)c2)cc1.

What is the InChIKey of 4-[4-[7-[7-(3,5-diphenylphenyl)quinolin-2-yl]quinolin-2-yl]phenyl]-1,10-phenanthroline?

The InChIKey is MBINMPPZKUDCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34N4/c1-3-8-35(9-4-1)44-30-45(36-10-5-2-6-11-36)32-46(31-44)42-19-17-39-23-26-50(58-51(39)33-42)43-20-18-40-22-25-49(57-52(40)34-43)38-15-13-37(14-16-38)47-27-29-56-54-48(47)24-21-41-12-7-28-55-53(41)54/h1-34H.

What are the key properties of 4-[4-[7-[7-(3,5-diphenylphenyl)quinolin-2-yl]quinolin-2-yl]phenyl]-1,10-phenanthroline?

4-[4-[7-[7-(3,5-diphenylphenyl)quinolin-2-yl]quinolin-2-yl]phenyl]-1,10-phenanthroline has a molecular weight of 738.89 g/mol, XLogP of 13.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[7-[7-(3,5-diphenylphenyl)quinolin-2-yl]quinolin-2-yl]phenyl]-1,10-phenanthroline is sourced from PubChem (CID 164779323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).