2-[6-(1,10-phenanthrolin-2-yl)-3-pyridinyl]-7-phenylbenzo[b][1,10]phenanthroline

C39H23N5 — CID 139445829

About 2-[6-(1,10-phenanthrolin-2-yl)-3-pyridinyl]-7-phenylbenzo[b][1,10]phenanthroline

2-[6-(1,10-phenanthrolin-2-yl)-3-pyridinyl]-7-phenylbenzo[b][1,10]phenanthroline (PubChem CID 139445829) has the molecular formula C39H23N5 and a molecular weight of 561.65 g/mol. Its IUPAC name is 2-[6-(1,10-phenanthrolin-2-yl)-3-pyridinyl]-7-phenylbenzo[b][1,10]phenanthroline.

Molecular Properties

• Compound Name: 2-[6-(1,10-phenanthrolin-2-yl)-3-pyridinyl]-7-phenylbenzo[b][1,10]phenanthroline
• PubChem CID: 139445829
• Molecular Formula: C39H23N5
• Molecular Weight: 561.65 g/mol
• Exact Mass: 561.20
• IUPAC Name: 2-[6-(1,10-phenanthrolin-2-yl)-3-pyridinyl]-7-phenylbenzo[b][1,10]phenanthroline
• SMILES: c1ccc(-c2c3ccccc3nc3c2ccc2ccc(-c4ccc(-c5ccc6ccc7cccnc7c6n5)nc4)nc23)cc1
• InChI: InChI=1S/C39H23N5/c1-2-7-24(8-3-1)35-29-10-4-5-11-32(29)43-39-30(35)18-14-27-15-19-31(42-38(27)39)28-17-20-33(41-23-28)34-21-16-26-13-12-25-9-6-22-40-36(25)37(26)44-34/h1-23H
• InChIKey: RLNBEUJLHKCMSV-UHFFFAOYSA-N
• XLogP: 9.43
• TPSA: 64.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.65
LogP ≤ 5	9.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[6-(1,10-phenanthrolin-2-yl)-3-pyridinyl]-7-phenylbenzo[b][1,10]phenanthroline?

The IUPAC name of 2-[6-(1,10-phenanthrolin-2-yl)-3-pyridinyl]-7-phenylbenzo[b][1,10]phenanthroline (CID 139445829) is 2-[6-(1,10-phenanthrolin-2-yl)-3-pyridinyl]-7-phenylbenzo[b][1,10]phenanthroline.

What is the SMILES notation for 2-[6-(1,10-phenanthrolin-2-yl)-3-pyridinyl]-7-phenylbenzo[b][1,10]phenanthroline?

The canonical SMILES for 2-[6-(1,10-phenanthrolin-2-yl)-3-pyridinyl]-7-phenylbenzo[b][1,10]phenanthroline is c1ccc(-c2c3ccccc3nc3c2ccc2ccc(-c4ccc(-c5ccc6ccc7cccnc7c6n5)nc4)nc23)cc1.

What is the InChIKey of 2-[6-(1,10-phenanthrolin-2-yl)-3-pyridinyl]-7-phenylbenzo[b][1,10]phenanthroline?

The InChIKey is RLNBEUJLHKCMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H23N5/c1-2-7-24(8-3-1)35-29-10-4-5-11-32(29)43-39-30(35)18-14-27-15-19-31(42-38(27)39)28-17-20-33(41-23-28)34-21-16-26-13-12-25-9-6-22-40-36(25)37(26)44-34/h1-23H.

What are the key properties of 2-[6-(1,10-phenanthrolin-2-yl)-3-pyridinyl]-7-phenylbenzo[b][1,10]phenanthroline?

2-[6-(1,10-phenanthrolin-2-yl)-3-pyridinyl]-7-phenylbenzo[b][1,10]phenanthroline has a molecular weight of 561.65 g/mol, XLogP of 9.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(1,10-phenanthrolin-2-yl)-3-pyridinyl]-7-phenylbenzo[b][1,10]phenanthroline is sourced from PubChem (CID 139445829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).