2-[4-(8,11-diphenylbenzo[k]fluoranthen-3-yl)phenyl]-1,10-phenanthroline

C50H30N2 — CID 121460944

About 2-[4-(8,11-diphenylbenzo[k]fluoranthen-3-yl)phenyl]-1,10-phenanthroline

2-[4-(8,11-diphenylbenzo[k]fluoranthen-3-yl)phenyl]-1,10-phenanthroline (PubChem CID 121460944) has the molecular formula C50H30N2 and a molecular weight of 658.80 g/mol. Its IUPAC name is 2-[4-(8,11-diphenylbenzo[k]fluoranthen-3-yl)phenyl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-[4-(8,11-diphenylbenzo[k]fluoranthen-3-yl)phenyl]-1,10-phenanthroline
• PubChem CID: 121460944
• Molecular Formula: C50H30N2
• Molecular Weight: 658.80 g/mol
• Exact Mass: 658.24
• IUPAC Name: 2-[4-(8,11-diphenylbenzo[k]fluoranthen-3-yl)phenyl]-1,10-phenanthroline
• SMILES: c1ccc(-c2ccc(-c3ccccc3)c3cc4c(cc23)-c2cccc3c(-c5ccc(-c6ccc7ccc8cccnc8c7n6)cc5)ccc-4c23)cc1
• InChI: InChI=1S/C50H30N2/c1-3-9-31(10-4-1)38-23-24-39(32-11-5-2-6-12-32)44-30-46-42-26-25-37(40-14-7-15-41(48(40)42)45(46)29-43(38)44)33-16-18-34(19-17-33)47-27-22-36-21-20-35-13-8-28-51-49(35)50(36)52-47/h1-30H
• InChIKey: XOZDYAMBBNCLBM-UHFFFAOYSA-N
• XLogP: 13.40
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.80
LogP ≤ 5	13.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(8,11-diphenylbenzo[k]fluoranthen-3-yl)phenyl]-1,10-phenanthroline?

The IUPAC name of 2-[4-(8,11-diphenylbenzo[k]fluoranthen-3-yl)phenyl]-1,10-phenanthroline (CID 121460944) is 2-[4-(8,11-diphenylbenzo[k]fluoranthen-3-yl)phenyl]-1,10-phenanthroline.

What is the SMILES notation for 2-[4-(8,11-diphenylbenzo[k]fluoranthen-3-yl)phenyl]-1,10-phenanthroline?

The canonical SMILES for 2-[4-(8,11-diphenylbenzo[k]fluoranthen-3-yl)phenyl]-1,10-phenanthroline is c1ccc(-c2ccc(-c3ccccc3)c3cc4c(cc23)-c2cccc3c(-c5ccc(-c6ccc7ccc8cccnc8c7n6)cc5)ccc-4c23)cc1.

What is the InChIKey of 2-[4-(8,11-diphenylbenzo[k]fluoranthen-3-yl)phenyl]-1,10-phenanthroline?

The InChIKey is XOZDYAMBBNCLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N2/c1-3-9-31(10-4-1)38-23-24-39(32-11-5-2-6-12-32)44-30-46-42-26-25-37(40-14-7-15-41(48(40)42)45(46)29-43(38)44)33-16-18-34(19-17-33)47-27-22-36-21-20-35-13-8-28-51-49(35)50(36)52-47/h1-30H.

What are the key properties of 2-[4-(8,11-diphenylbenzo[k]fluoranthen-3-yl)phenyl]-1,10-phenanthroline?

2-[4-(8,11-diphenylbenzo[k]fluoranthen-3-yl)phenyl]-1,10-phenanthroline has a molecular weight of 658.80 g/mol, XLogP of 13.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(8,11-diphenylbenzo[k]fluoranthen-3-yl)phenyl]-1,10-phenanthroline is sourced from PubChem (CID 121460944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).