2-ethyl-4-[3-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-1-phenylimidazo[4,5-i]phenanthridine

C46H31N5 — CID 154611778

About 2-ethyl-4-[3-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-1-phenylimidazo[4,5-i]phenanthridine

2-ethyl-4-[3-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-1-phenylimidazo[4,5-i]phenanthridine (PubChem CID 154611778) has the molecular formula C46H31N5 and a molecular weight of 653.79 g/mol. Its IUPAC name is 2-ethyl-4-[3-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-1-phenylimidazo[4,5-i]phenanthridine.

Molecular Properties

• Compound Name: 2-ethyl-4-[3-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-1-phenylimidazo[4,5-i]phenanthridine
• PubChem CID: 154611778
• Molecular Formula: C46H31N5
• Molecular Weight: 653.79 g/mol
• Exact Mass: 653.26
• IUPAC Name: 2-ethyl-4-[3-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-1-phenylimidazo[4,5-i]phenanthridine
• SMILES: CCc1nc2c3c(-c4cccc(-c5ccc(-c6ccc7ccc8cccnc8c7n6)cc5)c4)nc4ccccc4c3ccc2n1-c1ccccc1
• InChI: InChI=1S/C46H31N5/c1-2-41-50-46-40(51(41)35-13-4-3-5-14-35)26-24-37-36-15-6-7-16-39(36)49-43(42(37)46)34-11-8-10-33(28-34)29-17-19-30(20-18-29)38-25-23-32-22-21-31-12-9-27-47-44(31)45(32)48-38/h3-28H,2H2,1H3
• InChIKey: NLTAOXHTDULNOQ-UHFFFAOYSA-N
• XLogP: 11.39
• TPSA: 56.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.79
LogP ≤ 5	11.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[3-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-1-phenylimidazo[4,5-i]phenanthridine?

The IUPAC name of 2-ethyl-4-[3-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-1-phenylimidazo[4,5-i]phenanthridine (CID 154611778) is 2-ethyl-4-[3-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-1-phenylimidazo[4,5-i]phenanthridine.

What is the SMILES notation for 2-ethyl-4-[3-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-1-phenylimidazo[4,5-i]phenanthridine?

The canonical SMILES for 2-ethyl-4-[3-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-1-phenylimidazo[4,5-i]phenanthridine is CCc1nc2c3c(-c4cccc(-c5ccc(-c6ccc7ccc8cccnc8c7n6)cc5)c4)nc4ccccc4c3ccc2n1-c1ccccc1.

What is the InChIKey of 2-ethyl-4-[3-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-1-phenylimidazo[4,5-i]phenanthridine?

The InChIKey is NLTAOXHTDULNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31N5/c1-2-41-50-46-40(51(41)35-13-4-3-5-14-35)26-24-37-36-15-6-7-16-39(36)49-43(42(37)46)34-11-8-10-33(28-34)29-17-19-30(20-18-29)38-25-23-32-22-21-31-12-9-27-47-44(31)45(32)48-38/h3-28H,2H2,1H3.

What are the key properties of 2-ethyl-4-[3-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-1-phenylimidazo[4,5-i]phenanthridine?

2-ethyl-4-[3-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-1-phenylimidazo[4,5-i]phenanthridine has a molecular weight of 653.79 g/mol, XLogP of 11.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-4-[3-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-1-phenylimidazo[4,5-i]phenanthridine is sourced from PubChem (CID 154611778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).