10-[4-[7-[(1Z,3Z)-penta-1,3-dienyl]quinolin-2-yl]phenyl]-2,3-diphenylimidazo[1,2-f]phenanthridine

C47H33N3 — CID 89441434

About 10-[4-[7-[(1Z,3Z)-penta-1,3-dienyl]quinolin-2-yl]phenyl]-2,3-diphenylimidazo[1,2-f]phenanthridine

10-[4-[7-[(1Z,3Z)-penta-1,3-dienyl]quinolin-2-yl]phenyl]-2,3-diphenylimidazo[1,2-f]phenanthridine (PubChem CID 89441434) has the molecular formula C47H33N3 and a molecular weight of 639.80 g/mol. Its IUPAC name is 10-[4-[7-[(1Z,3Z)-penta-1,3-dienyl]quinolin-2-yl]phenyl]-2,3-diphenylimidazo[1,2-f]phenanthridine.

Molecular Properties

• Compound Name: 10-[4-[7-[(1Z,3Z)-penta-1,3-dienyl]quinolin-2-yl]phenyl]-2,3-diphenylimidazo[1,2-f]phenanthridine
• PubChem CID: 89441434
• Molecular Formula: C47H33N3
• Molecular Weight: 639.80 g/mol
• Exact Mass: 639.27
• IUPAC Name: 10-[4-[7-[(1Z,3Z)-penta-1,3-dienyl]quinolin-2-yl]phenyl]-2,3-diphenylimidazo[1,2-f]phenanthridine
• SMILES: C/C=C\C=C/c1ccc2ccc(-c3ccc(-c4ccc5c(c4)c4ccccc4n4c(-c6ccccc6)c(-c6ccccc6)nc54)cc3)nc2c1
• InChI: InChI=1S/C47H33N3/c1-2-3-6-13-32-20-21-35-27-29-42(48-43(35)30-32)34-24-22-33(23-25-34)38-26-28-40-41(31-38)39-18-11-12-19-44(39)50-46(37-16-9-5-10-17-37)45(49-47(40)50)36-14-7-4-8-15-36/h2-31H,1H3/b3-2-,13-6-
• InChIKey: KGOWQWVVRBTOJW-XUSIJGFJSA-N
• XLogP: 12.45
• TPSA: 30.19 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.80
LogP ≤ 5	12.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-[4-[7-[(1Z,3Z)-penta-1,3-dienyl]quinolin-2-yl]phenyl]-2,3-diphenylimidazo[1,2-f]phenanthridine?

The IUPAC name of 10-[4-[7-[(1Z,3Z)-penta-1,3-dienyl]quinolin-2-yl]phenyl]-2,3-diphenylimidazo[1,2-f]phenanthridine (CID 89441434) is 10-[4-[7-[(1Z,3Z)-penta-1,3-dienyl]quinolin-2-yl]phenyl]-2,3-diphenylimidazo[1,2-f]phenanthridine.

What is the SMILES notation for 10-[4-[7-[(1Z,3Z)-penta-1,3-dienyl]quinolin-2-yl]phenyl]-2,3-diphenylimidazo[1,2-f]phenanthridine?

The canonical SMILES for 10-[4-[7-[(1Z,3Z)-penta-1,3-dienyl]quinolin-2-yl]phenyl]-2,3-diphenylimidazo[1,2-f]phenanthridine is C/C=C\C=C/c1ccc2ccc(-c3ccc(-c4ccc5c(c4)c4ccccc4n4c(-c6ccccc6)c(-c6ccccc6)nc54)cc3)nc2c1.

What is the InChIKey of 10-[4-[7-[(1Z,3Z)-penta-1,3-dienyl]quinolin-2-yl]phenyl]-2,3-diphenylimidazo[1,2-f]phenanthridine?

The InChIKey is KGOWQWVVRBTOJW-XUSIJGFJSA-N. The full InChI is InChI=1S/C47H33N3/c1-2-3-6-13-32-20-21-35-27-29-42(48-43(35)30-32)34-24-22-33(23-25-34)38-26-28-40-41(31-38)39-18-11-12-19-44(39)50-46(37-16-9-5-10-17-37)45(49-47(40)50)36-14-7-4-8-15-36/h2-31H,1H3/b3-2-,13-6-.

What are the key properties of 10-[4-[7-[(1Z,3Z)-penta-1,3-dienyl]quinolin-2-yl]phenyl]-2,3-diphenylimidazo[1,2-f]phenanthridine?

10-[4-[7-[(1Z,3Z)-penta-1,3-dienyl]quinolin-2-yl]phenyl]-2,3-diphenylimidazo[1,2-f]phenanthridine has a molecular weight of 639.80 g/mol, XLogP of 12.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[4-[7-[(1Z,3Z)-penta-1,3-dienyl]quinolin-2-yl]phenyl]-2,3-diphenylimidazo[1,2-f]phenanthridine is sourced from PubChem (CID 89441434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).