2-[4-(4a-methyl-4,4b-dihydro-3H-phenanthren-9-yl)phenyl]-9-phenyl-1,10-phenanthroline

C39H30N2 — CID 156568845

About 2-[4-(4a-methyl-4,4b-dihydro-3H-phenanthren-9-yl)phenyl]-9-phenyl-1,10-phenanthroline

2-[4-(4a-methyl-4,4b-dihydro-3H-phenanthren-9-yl)phenyl]-9-phenyl-1,10-phenanthroline (PubChem CID 156568845) has the molecular formula C39H30N2 and a molecular weight of 526.68 g/mol. Its IUPAC name is 2-[4-(4a-methyl-4,4b-dihydro-3H-phenanthren-9-yl)phenyl]-9-phenyl-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-[4-(4a-methyl-4,4b-dihydro-3H-phenanthren-9-yl)phenyl]-9-phenyl-1,10-phenanthroline
• PubChem CID: 156568845
• Molecular Formula: C39H30N2
• Molecular Weight: 526.68 g/mol
• Exact Mass: 526.24
• IUPAC Name: 2-[4-(4a-methyl-4,4b-dihydro-3H-phenanthren-9-yl)phenyl]-9-phenyl-1,10-phenanthroline
• SMILES: CC12CCC=CC1=CC(c1ccc(-c3ccc4ccc5ccc(-c6ccccc6)nc5c4n3)cc1)=C1C=CC=CC12
• InChI: InChI=1S/C39H30N2/c1-39-24-8-7-11-31(39)25-33(32-12-5-6-13-34(32)39)26-14-16-28(17-15-26)36-23-21-30-19-18-29-20-22-35(27-9-3-2-4-10-27)40-37(29)38(30)41-36/h2-7,9-23,25,34H,8,24H2,1H3
• InChIKey: WUKJSSSEYIGOLX-UHFFFAOYSA-N
• XLogP: 9.91
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.68
LogP ≤ 5	9.91
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-(4a-methyl-4,4b-dihydro-3H-phenanthren-9-yl)phenyl]-9-phenyl-1,10-phenanthroline?

The IUPAC name of 2-[4-(4a-methyl-4,4b-dihydro-3H-phenanthren-9-yl)phenyl]-9-phenyl-1,10-phenanthroline (CID 156568845) is 2-[4-(4a-methyl-4,4b-dihydro-3H-phenanthren-9-yl)phenyl]-9-phenyl-1,10-phenanthroline.

What is the SMILES notation for 2-[4-(4a-methyl-4,4b-dihydro-3H-phenanthren-9-yl)phenyl]-9-phenyl-1,10-phenanthroline?

The canonical SMILES for 2-[4-(4a-methyl-4,4b-dihydro-3H-phenanthren-9-yl)phenyl]-9-phenyl-1,10-phenanthroline is CC12CCC=CC1=CC(c1ccc(-c3ccc4ccc5ccc(-c6ccccc6)nc5c4n3)cc1)=C1C=CC=CC12.

What is the InChIKey of 2-[4-(4a-methyl-4,4b-dihydro-3H-phenanthren-9-yl)phenyl]-9-phenyl-1,10-phenanthroline?

The InChIKey is WUKJSSSEYIGOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H30N2/c1-39-24-8-7-11-31(39)25-33(32-12-5-6-13-34(32)39)26-14-16-28(17-15-26)36-23-21-30-19-18-29-20-22-35(27-9-3-2-4-10-27)40-37(29)38(30)41-36/h2-7,9-23,25,34H,8,24H2,1H3.

What are the key properties of 2-[4-(4a-methyl-4,4b-dihydro-3H-phenanthren-9-yl)phenyl]-9-phenyl-1,10-phenanthroline?

2-[4-(4a-methyl-4,4b-dihydro-3H-phenanthren-9-yl)phenyl]-9-phenyl-1,10-phenanthroline has a molecular weight of 526.68 g/mol, XLogP of 9.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4a-methyl-4,4b-dihydro-3H-phenanthren-9-yl)phenyl]-9-phenyl-1,10-phenanthroline is sourced from PubChem (CID 156568845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).