4-[3-[6-cyclohexa-1,5-dien-1-yl-2-(4-phenylphenyl)-1,4-dihydropyrimidin-4-yl]phenyl]-2-ethyl-1,10-phenanthroline

C42H34N4 — CID 156555998

About 4-[3-[6-cyclohexa-1,5-dien-1-yl-2-(4-phenylphenyl)-1,4-dihydropyrimidin-4-yl]phenyl]-2-ethyl-1,10-phenanthroline

4-[3-[6-cyclohexa-1,5-dien-1-yl-2-(4-phenylphenyl)-1,4-dihydropyrimidin-4-yl]phenyl]-2-ethyl-1,10-phenanthroline (PubChem CID 156555998) has the molecular formula C42H34N4 and a molecular weight of 594.76 g/mol. Its IUPAC name is 4-[3-[6-cyclohexa-1,5-dien-1-yl-2-(4-phenylphenyl)-1,4-dihydropyrimidin-4-yl]phenyl]-2-ethyl-1,10-phenanthroline.

Molecular Properties

• Compound Name: 4-[3-[6-cyclohexa-1,5-dien-1-yl-2-(4-phenylphenyl)-1,4-dihydropyrimidin-4-yl]phenyl]-2-ethyl-1,10-phenanthroline
• PubChem CID: 156555998
• Molecular Formula: C42H34N4
• Molecular Weight: 594.76 g/mol
• Exact Mass: 594.28
• IUPAC Name: 4-[3-[6-cyclohexa-1,5-dien-1-yl-2-(4-phenylphenyl)-1,4-dihydropyrimidin-4-yl]phenyl]-2-ethyl-1,10-phenanthroline
• SMILES: CCc1cc(-c2cccc(C3C=C(C4=CCCC=C4)NC(c4ccc(-c5ccccc5)cc4)=N3)c2)c2ccc3cccnc3c2n1
• InChI: InChI=1S/C42H34N4/c1-2-35-26-37(36-23-22-31-17-10-24-43-40(31)41(36)44-35)33-15-9-16-34(25-33)39-27-38(30-13-7-4-8-14-30)45-42(46-39)32-20-18-29(19-21-32)28-11-5-3-6-12-28/h3,5-7,9-27,39H,2,4,8H2,1H3,(H,45,46)
• InChIKey: CNRLZLKLPFBSBN-UHFFFAOYSA-N
• XLogP: 9.93
• TPSA: 50.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.76
LogP ≤ 5	9.93
H-Bond Donors ≤ 5	1
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-[6-cyclohexa-1,5-dien-1-yl-2-(4-phenylphenyl)-1,4-dihydropyrimidin-4-yl]phenyl]-2-ethyl-1,10-phenanthroline?

The IUPAC name of 4-[3-[6-cyclohexa-1,5-dien-1-yl-2-(4-phenylphenyl)-1,4-dihydropyrimidin-4-yl]phenyl]-2-ethyl-1,10-phenanthroline (CID 156555998) is 4-[3-[6-cyclohexa-1,5-dien-1-yl-2-(4-phenylphenyl)-1,4-dihydropyrimidin-4-yl]phenyl]-2-ethyl-1,10-phenanthroline.

What is the SMILES notation for 4-[3-[6-cyclohexa-1,5-dien-1-yl-2-(4-phenylphenyl)-1,4-dihydropyrimidin-4-yl]phenyl]-2-ethyl-1,10-phenanthroline?

The canonical SMILES for 4-[3-[6-cyclohexa-1,5-dien-1-yl-2-(4-phenylphenyl)-1,4-dihydropyrimidin-4-yl]phenyl]-2-ethyl-1,10-phenanthroline is CCc1cc(-c2cccc(C3C=C(C4=CCCC=C4)NC(c4ccc(-c5ccccc5)cc4)=N3)c2)c2ccc3cccnc3c2n1.

What is the InChIKey of 4-[3-[6-cyclohexa-1,5-dien-1-yl-2-(4-phenylphenyl)-1,4-dihydropyrimidin-4-yl]phenyl]-2-ethyl-1,10-phenanthroline?

The InChIKey is CNRLZLKLPFBSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34N4/c1-2-35-26-37(36-23-22-31-17-10-24-43-40(31)41(36)44-35)33-15-9-16-34(25-33)39-27-38(30-13-7-4-8-14-30)45-42(46-39)32-20-18-29(19-21-32)28-11-5-3-6-12-28/h3,5-7,9-27,39H,2,4,8H2,1H3,(H,45,46).

What are the key properties of 4-[3-[6-cyclohexa-1,5-dien-1-yl-2-(4-phenylphenyl)-1,4-dihydropyrimidin-4-yl]phenyl]-2-ethyl-1,10-phenanthroline?

4-[3-[6-cyclohexa-1,5-dien-1-yl-2-(4-phenylphenyl)-1,4-dihydropyrimidin-4-yl]phenyl]-2-ethyl-1,10-phenanthroline has a molecular weight of 594.76 g/mol, XLogP of 9.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[6-cyclohexa-1,5-dien-1-yl-2-(4-phenylphenyl)-1,4-dihydropyrimidin-4-yl]phenyl]-2-ethyl-1,10-phenanthroline is sourced from PubChem (CID 156555998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).