2-[4-[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]-3-(3,5-dimethylphenyl)imidazo[4,5-f][1,10]phenanthroline

C39H34N4 — CID 102529074

About 2-[4-[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]-3-(3,5-dimethylphenyl)imidazo[4,5-f][1,10]phenanthroline

2-[4-[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]-3-(3,5-dimethylphenyl)imidazo[4,5-f][1,10]phenanthroline (PubChem CID 102529074) has the molecular formula C39H34N4 and a molecular weight of 558.73 g/mol. Its IUPAC name is 2-[4-[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]-3-(3,5-dimethylphenyl)imidazo[4,5-f][1,10]phenanthroline.

Molecular Properties

• Compound Name: 2-[4-[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]-3-(3,5-dimethylphenyl)imidazo[4,5-f][1,10]phenanthroline
• PubChem CID: 102529074
• Molecular Formula: C39H34N4
• Molecular Weight: 558.73 g/mol
• Exact Mass: 558.28
• IUPAC Name: 2-[4-[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]-3-(3,5-dimethylphenyl)imidazo[4,5-f][1,10]phenanthroline
• SMILES: Cc1cc(C)cc(-n2c(-c3ccc(/C=C/c4ccc(C(C)(C)C)cc4)cc3)nc3c4cccnc4c4ncccc4c32)c1
• InChI: InChI=1S/C39H34N4/c1-25-22-26(2)24-31(23-25)43-37-33-9-7-21-41-35(33)34-32(8-6-20-40-34)36(37)42-38(43)29-16-12-27(13-17-29)10-11-28-14-18-30(19-15-28)39(3,4)5/h6-24H,1-5H3/b11-10+
• InChIKey: MLWSGMVODGDPEV-ZHACJKMWSA-N
• XLogP: 9.87
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.73
LogP ≤ 5	9.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]-3-(3,5-dimethylphenyl)imidazo[4,5-f][1,10]phenanthroline?

The IUPAC name of 2-[4-[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]-3-(3,5-dimethylphenyl)imidazo[4,5-f][1,10]phenanthroline (CID 102529074) is 2-[4-[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]-3-(3,5-dimethylphenyl)imidazo[4,5-f][1,10]phenanthroline.

What is the SMILES notation for 2-[4-[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]-3-(3,5-dimethylphenyl)imidazo[4,5-f][1,10]phenanthroline?

The canonical SMILES for 2-[4-[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]-3-(3,5-dimethylphenyl)imidazo[4,5-f][1,10]phenanthroline is Cc1cc(C)cc(-n2c(-c3ccc(/C=C/c4ccc(C(C)(C)C)cc4)cc3)nc3c4cccnc4c4ncccc4c32)c1.

What is the InChIKey of 2-[4-[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]-3-(3,5-dimethylphenyl)imidazo[4,5-f][1,10]phenanthroline?

The InChIKey is MLWSGMVODGDPEV-ZHACJKMWSA-N. The full InChI is InChI=1S/C39H34N4/c1-25-22-26(2)24-31(23-25)43-37-33-9-7-21-41-35(33)34-32(8-6-20-40-34)36(37)42-38(43)29-16-12-27(13-17-29)10-11-28-14-18-30(19-15-28)39(3,4)5/h6-24H,1-5H3/b11-10+.

What are the key properties of 2-[4-[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]-3-(3,5-dimethylphenyl)imidazo[4,5-f][1,10]phenanthroline?

2-[4-[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]-3-(3,5-dimethylphenyl)imidazo[4,5-f][1,10]phenanthroline has a molecular weight of 558.73 g/mol, XLogP of 9.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]-3-(3,5-dimethylphenyl)imidazo[4,5-f][1,10]phenanthroline is sourced from PubChem (CID 102529074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).