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

C41H30N4 — CID 166715752

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

4-[3-(2-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]-2-methyl-9-phenyl-1,10-phenanthroline (PubChem CID 166715752) has the molecular formula C41H30N4 and a molecular weight of 578.72 g/mol. Its IUPAC name is 4-[3-(2-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]-2-methyl-9-phenyl-1,10-phenanthroline.

Molecular Properties

• Compound Name: 4-[3-(2-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]-2-methyl-9-phenyl-1,10-phenanthroline
• PubChem CID: 166715752
• Molecular Formula: C41H30N4
• Molecular Weight: 578.72 g/mol
• Exact Mass: 578.25
• IUPAC Name: 4-[3-(2-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]-2-methyl-9-phenyl-1,10-phenanthroline
• SMILES: Cc1cc(-c2cccc(-c3cc(-c4ccccc4)nc(C4=CC=CCC4)n3)c2)c2ccc3ccc(-c4ccccc4)nc3c2n1
• InChI: InChI=1S/C41H30N4/c1-27-24-35(34-22-20-30-21-23-36(28-12-5-2-6-13-28)43-39(30)40(34)42-27)32-18-11-19-33(25-32)38-26-37(29-14-7-3-8-15-29)44-41(45-38)31-16-9-4-10-17-31/h2-9,11-16,18-26H,10,17H2,1H3
• InChIKey: CDNYPXIPCXFEJJ-UHFFFAOYSA-N
• XLogP: 10.28
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.72
LogP ≤ 5	10.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]-2-methyl-9-phenyl-1,10-phenanthroline?

The IUPAC name of 4-[3-(2-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]-2-methyl-9-phenyl-1,10-phenanthroline (CID 166715752) is 4-[3-(2-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]-2-methyl-9-phenyl-1,10-phenanthroline.

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

The canonical SMILES for 4-[3-(2-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]-2-methyl-9-phenyl-1,10-phenanthroline is Cc1cc(-c2cccc(-c3cc(-c4ccccc4)nc(C4=CC=CCC4)n3)c2)c2ccc3ccc(-c4ccccc4)nc3c2n1.

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

The InChIKey is CDNYPXIPCXFEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H30N4/c1-27-24-35(34-22-20-30-21-23-36(28-12-5-2-6-13-28)43-39(30)40(34)42-27)32-18-11-19-33(25-32)38-26-37(29-14-7-3-8-15-29)44-41(45-38)31-16-9-4-10-17-31/h2-9,11-16,18-26H,10,17H2,1H3.

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

4-[3-(2-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]-2-methyl-9-phenyl-1,10-phenanthroline has a molecular weight of 578.72 g/mol, XLogP of 10.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(2-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]-2-methyl-9-phenyl-1,10-phenanthroline is sourced from PubChem (CID 166715752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).