2-[7-(2,6-dipyridin-2-yl-4-pyridinyl)triphenylen-2-yl]-7-phenylbenzo[b][1,10]phenanthroline

C55H33N5 — CID 139445816

About 2-[7-(2,6-dipyridin-2-yl-4-pyridinyl)triphenylen-2-yl]-7-phenylbenzo[b][1,10]phenanthroline

2-[7-(2,6-dipyridin-2-yl-4-pyridinyl)triphenylen-2-yl]-7-phenylbenzo[b][1,10]phenanthroline (PubChem CID 139445816) has the molecular formula C55H33N5 and a molecular weight of 763.90 g/mol. Its IUPAC name is 2-[7-(2,6-dipyridin-2-yl-4-pyridinyl)triphenylen-2-yl]-7-phenylbenzo[b][1,10]phenanthroline.

Molecular Properties

• Compound Name: 2-[7-(2,6-dipyridin-2-yl-4-pyridinyl)triphenylen-2-yl]-7-phenylbenzo[b][1,10]phenanthroline
• PubChem CID: 139445816
• Molecular Formula: C55H33N5
• Molecular Weight: 763.90 g/mol
• Exact Mass: 763.27
• IUPAC Name: 2-[7-(2,6-dipyridin-2-yl-4-pyridinyl)triphenylen-2-yl]-7-phenylbenzo[b][1,10]phenanthroline
• SMILES: c1ccc(-c2c3ccccc3nc3c2ccc2ccc(-c4ccc5c6ccc(-c7cc(-c8ccccn8)nc(-c8ccccn8)c7)cc6c6ccccc6c5c4)nc23)cc1
• InChI: InChI=1S/C55H33N5/c1-2-12-34(13-3-1)53-43-16-6-7-17-48(43)60-55-44(53)26-20-35-23-27-47(59-54(35)55)37-22-25-42-41-24-21-36(30-45(41)39-14-4-5-15-40(39)46(42)31-37)38-32-51(49-18-8-10-28-56-49)58-52(33-38)50-19-9-11-29-57-50/h1-33H
• InChIKey: ZKFVBROOXDPIOA-UHFFFAOYSA-N
• XLogP: 13.92
• TPSA: 64.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.90
LogP ≤ 5	13.92
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-[7-(2,6-dipyridin-2-yl-4-pyridinyl)triphenylen-2-yl]-7-phenylbenzo[b][1,10]phenanthroline?

The IUPAC name of 2-[7-(2,6-dipyridin-2-yl-4-pyridinyl)triphenylen-2-yl]-7-phenylbenzo[b][1,10]phenanthroline (CID 139445816) is 2-[7-(2,6-dipyridin-2-yl-4-pyridinyl)triphenylen-2-yl]-7-phenylbenzo[b][1,10]phenanthroline.

What is the SMILES notation for 2-[7-(2,6-dipyridin-2-yl-4-pyridinyl)triphenylen-2-yl]-7-phenylbenzo[b][1,10]phenanthroline?

The canonical SMILES for 2-[7-(2,6-dipyridin-2-yl-4-pyridinyl)triphenylen-2-yl]-7-phenylbenzo[b][1,10]phenanthroline is c1ccc(-c2c3ccccc3nc3c2ccc2ccc(-c4ccc5c6ccc(-c7cc(-c8ccccn8)nc(-c8ccccn8)c7)cc6c6ccccc6c5c4)nc23)cc1.

What is the InChIKey of 2-[7-(2,6-dipyridin-2-yl-4-pyridinyl)triphenylen-2-yl]-7-phenylbenzo[b][1,10]phenanthroline?

The InChIKey is ZKFVBROOXDPIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H33N5/c1-2-12-34(13-3-1)53-43-16-6-7-17-48(43)60-55-44(53)26-20-35-23-27-47(59-54(35)55)37-22-25-42-41-24-21-36(30-45(41)39-14-4-5-15-40(39)46(42)31-37)38-32-51(49-18-8-10-28-56-49)58-52(33-38)50-19-9-11-29-57-50/h1-33H.

What are the key properties of 2-[7-(2,6-dipyridin-2-yl-4-pyridinyl)triphenylen-2-yl]-7-phenylbenzo[b][1,10]phenanthroline?

2-[7-(2,6-dipyridin-2-yl-4-pyridinyl)triphenylen-2-yl]-7-phenylbenzo[b][1,10]phenanthroline has a molecular weight of 763.90 g/mol, XLogP of 13.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(2,6-dipyridin-2-yl-4-pyridinyl)triphenylen-2-yl]-7-phenylbenzo[b][1,10]phenanthroline is sourced from PubChem (CID 139445816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).