2-[7-(1,10-phenanthrolin-2-yl)triphenylen-2-yl]-7-phenylbenzo[b][1,10]phenanthroline

C52H30N4 — CID 139445963

About 2-[7-(1,10-phenanthrolin-2-yl)triphenylen-2-yl]-7-phenylbenzo[b][1,10]phenanthroline

2-[7-(1,10-phenanthrolin-2-yl)triphenylen-2-yl]-7-phenylbenzo[b][1,10]phenanthroline (PubChem CID 139445963) has the molecular formula C52H30N4 and a molecular weight of 710.84 g/mol. Its IUPAC name is 2-[7-(1,10-phenanthrolin-2-yl)triphenylen-2-yl]-7-phenylbenzo[b][1,10]phenanthroline.

Molecular Properties

• Compound Name: 2-[7-(1,10-phenanthrolin-2-yl)triphenylen-2-yl]-7-phenylbenzo[b][1,10]phenanthroline
• PubChem CID: 139445963
• Molecular Formula: C52H30N4
• Molecular Weight: 710.84 g/mol
• Exact Mass: 710.25
• IUPAC Name: 2-[7-(1,10-phenanthrolin-2-yl)triphenylen-2-yl]-7-phenylbenzo[b][1,10]phenanthroline
• SMILES: c1ccc(-c2c3ccccc3nc3c2ccc2ccc(-c4ccc5c6ccc(-c7ccc8ccc9cccnc9c8n7)cc6c6ccccc6c5c4)nc23)cc1
• InChI: InChI=1S/C52H30N4/c1-2-9-31(10-3-1)48-41-14-6-7-15-47(41)56-52-42(48)25-18-34-22-27-46(55-51(34)52)36-20-24-40-39-23-19-35(29-43(39)37-12-4-5-13-38(37)44(40)30-36)45-26-21-33-17-16-32-11-8-28-53-49(32)50(33)54-45/h1-30H
• InChIKey: NEMBKBOFETVYTP-UHFFFAOYSA-N
• XLogP: 13.49
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.84
LogP ≤ 5	13.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[7-(1,10-phenanthrolin-2-yl)triphenylen-2-yl]-7-phenylbenzo[b][1,10]phenanthroline?

The IUPAC name of 2-[7-(1,10-phenanthrolin-2-yl)triphenylen-2-yl]-7-phenylbenzo[b][1,10]phenanthroline (CID 139445963) is 2-[7-(1,10-phenanthrolin-2-yl)triphenylen-2-yl]-7-phenylbenzo[b][1,10]phenanthroline.

What is the SMILES notation for 2-[7-(1,10-phenanthrolin-2-yl)triphenylen-2-yl]-7-phenylbenzo[b][1,10]phenanthroline?

The canonical SMILES for 2-[7-(1,10-phenanthrolin-2-yl)triphenylen-2-yl]-7-phenylbenzo[b][1,10]phenanthroline is c1ccc(-c2c3ccccc3nc3c2ccc2ccc(-c4ccc5c6ccc(-c7ccc8ccc9cccnc9c8n7)cc6c6ccccc6c5c4)nc23)cc1.

What is the InChIKey of 2-[7-(1,10-phenanthrolin-2-yl)triphenylen-2-yl]-7-phenylbenzo[b][1,10]phenanthroline?

The InChIKey is NEMBKBOFETVYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30N4/c1-2-9-31(10-3-1)48-41-14-6-7-15-47(41)56-52-42(48)25-18-34-22-27-46(55-51(34)52)36-20-24-40-39-23-19-35(29-43(39)37-12-4-5-13-38(37)44(40)30-36)45-26-21-33-17-16-32-11-8-28-53-49(32)50(33)54-45/h1-30H.

What are the key properties of 2-[7-(1,10-phenanthrolin-2-yl)triphenylen-2-yl]-7-phenylbenzo[b][1,10]phenanthroline?

2-[7-(1,10-phenanthrolin-2-yl)triphenylen-2-yl]-7-phenylbenzo[b][1,10]phenanthroline has a molecular weight of 710.84 g/mol, XLogP of 13.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(1,10-phenanthrolin-2-yl)triphenylen-2-yl]-7-phenylbenzo[b][1,10]phenanthroline is sourced from PubChem (CID 139445963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).