2-[4-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]-9-phenyl-1,10-phenanthroline

C31H24N2 — CID 154932801

About 2-[4-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]-9-phenyl-1,10-phenanthroline

2-[4-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]-9-phenyl-1,10-phenanthroline (PubChem CID 154932801) has the molecular formula C31H24N2 and a molecular weight of 424.55 g/mol. Its IUPAC name is 2-[4-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]-9-phenyl-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-[4-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]-9-phenyl-1,10-phenanthroline
• PubChem CID: 154932801
• Molecular Formula: C31H24N2
• Molecular Weight: 424.55 g/mol
• Exact Mass: 424.19
• IUPAC Name: 2-[4-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]-9-phenyl-1,10-phenanthroline
• SMILES: CC1CC=CC=C1c1ccc(-c2ccc3ccc4ccc(-c5ccccc5)nc4c3n2)cc1
• InChI: InChI=1S/C31H24N2/c1-21-7-5-6-10-27(21)22-11-13-24(14-12-22)29-20-18-26-16-15-25-17-19-28(23-8-3-2-4-9-23)32-30(25)31(26)33-29/h2-6,8-21H,7H2,1H3
• InChIKey: WTSDHSOSNGOQHQ-UHFFFAOYSA-N
• XLogP: 8.10
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.55
LogP ≤ 5	8.10
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-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]-9-phenyl-1,10-phenanthroline?

The IUPAC name of 2-[4-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]-9-phenyl-1,10-phenanthroline (CID 154932801) is 2-[4-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]-9-phenyl-1,10-phenanthroline.

What is the SMILES notation for 2-[4-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]-9-phenyl-1,10-phenanthroline?

The canonical SMILES for 2-[4-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]-9-phenyl-1,10-phenanthroline is CC1CC=CC=C1c1ccc(-c2ccc3ccc4ccc(-c5ccccc5)nc4c3n2)cc1.

What is the InChIKey of 2-[4-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]-9-phenyl-1,10-phenanthroline?

The InChIKey is WTSDHSOSNGOQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N2/c1-21-7-5-6-10-27(21)22-11-13-24(14-12-22)29-20-18-26-16-15-25-17-19-28(23-8-3-2-4-9-23)32-30(25)31(26)33-29/h2-6,8-21H,7H2,1H3.

What are the key properties of 2-[4-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]-9-phenyl-1,10-phenanthroline?

2-[4-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]-9-phenyl-1,10-phenanthroline has a molecular weight of 424.55 g/mol, XLogP of 8.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]-9-phenyl-1,10-phenanthroline is sourced from PubChem (CID 154932801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).