2-[6-[10-(9-pyridin-2-ylpyrido[2,3-b]indol-7-yl)anthracen-9-yl]naphthalen-2-yl]-1,10-phenanthroline

C52H31N5 — CID 145221280

About 2-[6-[10-(9-pyridin-2-ylpyrido[2,3-b]indol-7-yl)anthracen-9-yl]naphthalen-2-yl]-1,10-phenanthroline

2-[6-[10-(9-pyridin-2-ylpyrido[2,3-b]indol-7-yl)anthracen-9-yl]naphthalen-2-yl]-1,10-phenanthroline (PubChem CID 145221280) has the molecular formula C52H31N5 and a molecular weight of 725.86 g/mol. Its IUPAC name is 2-[6-[10-(9-pyridin-2-ylpyrido[2,3-b]indol-7-yl)anthracen-9-yl]naphthalen-2-yl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-[6-[10-(9-pyridin-2-ylpyrido[2,3-b]indol-7-yl)anthracen-9-yl]naphthalen-2-yl]-1,10-phenanthroline
• PubChem CID: 145221280
• Molecular Formula: C52H31N5
• Molecular Weight: 725.86 g/mol
• Exact Mass: 725.26
• IUPAC Name: 2-[6-[10-(9-pyridin-2-ylpyrido[2,3-b]indol-7-yl)anthracen-9-yl]naphthalen-2-yl]-1,10-phenanthroline
• SMILES: c1ccc(-n2c3cc(-c4c5ccccc5c(-c5ccc6cc(-c7ccc8ccc9cccnc9c8n7)ccc6c5)c5ccccc45)ccc3c3cccnc32)nc1
• InChI: InChI=1S/C52H31N5/c1-3-12-42-40(10-1)48(37-21-19-34-29-36(20-18-35(34)30-37)45-25-23-33-17-16-32-9-7-27-54-50(32)51(33)56-45)41-11-2-4-13-43(41)49(42)38-22-24-39-44-14-8-28-55-52(44)57(46(39)31-38)47-15-5-6-26-53-47/h1-31H
• InChIKey: YLGZXWBVMWNIOE-UHFFFAOYSA-N
• XLogP: 13.13
• TPSA: 56.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.86
LogP ≤ 5	13.13
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-[10-(9-pyridin-2-ylpyrido[2,3-b]indol-7-yl)anthracen-9-yl]naphthalen-2-yl]-1,10-phenanthroline?

The IUPAC name of 2-[6-[10-(9-pyridin-2-ylpyrido[2,3-b]indol-7-yl)anthracen-9-yl]naphthalen-2-yl]-1,10-phenanthroline (CID 145221280) is 2-[6-[10-(9-pyridin-2-ylpyrido[2,3-b]indol-7-yl)anthracen-9-yl]naphthalen-2-yl]-1,10-phenanthroline.

What is the SMILES notation for 2-[6-[10-(9-pyridin-2-ylpyrido[2,3-b]indol-7-yl)anthracen-9-yl]naphthalen-2-yl]-1,10-phenanthroline?

The canonical SMILES for 2-[6-[10-(9-pyridin-2-ylpyrido[2,3-b]indol-7-yl)anthracen-9-yl]naphthalen-2-yl]-1,10-phenanthroline is c1ccc(-n2c3cc(-c4c5ccccc5c(-c5ccc6cc(-c7ccc8ccc9cccnc9c8n7)ccc6c5)c5ccccc45)ccc3c3cccnc32)nc1.

What is the InChIKey of 2-[6-[10-(9-pyridin-2-ylpyrido[2,3-b]indol-7-yl)anthracen-9-yl]naphthalen-2-yl]-1,10-phenanthroline?

The InChIKey is YLGZXWBVMWNIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31N5/c1-3-12-42-40(10-1)48(37-21-19-34-29-36(20-18-35(34)30-37)45-25-23-33-17-16-32-9-7-27-54-50(32)51(33)56-45)41-11-2-4-13-43(41)49(42)38-22-24-39-44-14-8-28-55-52(44)57(46(39)31-38)47-15-5-6-26-53-47/h1-31H.

What are the key properties of 2-[6-[10-(9-pyridin-2-ylpyrido[2,3-b]indol-7-yl)anthracen-9-yl]naphthalen-2-yl]-1,10-phenanthroline?

2-[6-[10-(9-pyridin-2-ylpyrido[2,3-b]indol-7-yl)anthracen-9-yl]naphthalen-2-yl]-1,10-phenanthroline has a molecular weight of 725.86 g/mol, XLogP of 13.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[10-(9-pyridin-2-ylpyrido[2,3-b]indol-7-yl)anthracen-9-yl]naphthalen-2-yl]-1,10-phenanthroline is sourced from PubChem (CID 145221280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).