2-[3-[8-methyl-7-[(1Z)-3-naphthalen-2-ylbuta-1,3-dienyl]quinolin-2-yl]phenyl]-9-naphthalen-2-yl-1,10-phenanthroline

C52H35N3 — CID 143190426

About 2-[3-[8-methyl-7-[(1Z)-3-naphthalen-2-ylbuta-1,3-dienyl]quinolin-2-yl]phenyl]-9-naphthalen-2-yl-1,10-phenanthroline

2-[3-[8-methyl-7-[(1Z)-3-naphthalen-2-ylbuta-1,3-dienyl]quinolin-2-yl]phenyl]-9-naphthalen-2-yl-1,10-phenanthroline (PubChem CID 143190426) has the molecular formula C52H35N3 and a molecular weight of 701.87 g/mol. Its IUPAC name is 2-[3-[8-methyl-7-[(1Z)-3-naphthalen-2-ylbuta-1,3-dienyl]quinolin-2-yl]phenyl]-9-naphthalen-2-yl-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-[3-[8-methyl-7-[(1Z)-3-naphthalen-2-ylbuta-1,3-dienyl]quinolin-2-yl]phenyl]-9-naphthalen-2-yl-1,10-phenanthroline
• PubChem CID: 143190426
• Molecular Formula: C52H35N3
• Molecular Weight: 701.87 g/mol
• Exact Mass: 701.28
• IUPAC Name: 2-[3-[8-methyl-7-[(1Z)-3-naphthalen-2-ylbuta-1,3-dienyl]quinolin-2-yl]phenyl]-9-naphthalen-2-yl-1,10-phenanthroline
• SMILES: C=C(/C=C\c1ccc2ccc(-c3cccc(-c4ccc5ccc6ccc(-c7ccc8ccccc8c7)nc6c5n4)c3)nc2c1C)c1ccc2ccccc2c1
• InChI: InChI=1S/C52H35N3/c1-33(41-22-17-36-8-3-5-10-42(36)30-41)14-15-35-16-19-38-24-27-47(53-50(38)34(35)2)44-12-7-13-45(32-44)48-28-25-39-20-21-40-26-29-49(55-52(40)51(39)54-48)46-23-18-37-9-4-6-11-43(37)31-46/h3-32H,1H2,2H3/b15-14-
• InChIKey: OIRVNRJTBVEUGY-PFONDFGASA-N
• XLogP: 13.67
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.87
LogP ≤ 5	13.67
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 2-[3-[8-methyl-7-[(1Z)-3-naphthalen-2-ylbuta-1,3-dienyl]quinolin-2-yl]phenyl]-9-naphthalen-2-yl-1,10-phenanthroline?

The IUPAC name of 2-[3-[8-methyl-7-[(1Z)-3-naphthalen-2-ylbuta-1,3-dienyl]quinolin-2-yl]phenyl]-9-naphthalen-2-yl-1,10-phenanthroline (CID 143190426) is 2-[3-[8-methyl-7-[(1Z)-3-naphthalen-2-ylbuta-1,3-dienyl]quinolin-2-yl]phenyl]-9-naphthalen-2-yl-1,10-phenanthroline.

What is the SMILES notation for 2-[3-[8-methyl-7-[(1Z)-3-naphthalen-2-ylbuta-1,3-dienyl]quinolin-2-yl]phenyl]-9-naphthalen-2-yl-1,10-phenanthroline?

The canonical SMILES for 2-[3-[8-methyl-7-[(1Z)-3-naphthalen-2-ylbuta-1,3-dienyl]quinolin-2-yl]phenyl]-9-naphthalen-2-yl-1,10-phenanthroline is C=C(/C=C\c1ccc2ccc(-c3cccc(-c4ccc5ccc6ccc(-c7ccc8ccccc8c7)nc6c5n4)c3)nc2c1C)c1ccc2ccccc2c1.

What is the InChIKey of 2-[3-[8-methyl-7-[(1Z)-3-naphthalen-2-ylbuta-1,3-dienyl]quinolin-2-yl]phenyl]-9-naphthalen-2-yl-1,10-phenanthroline?

The InChIKey is OIRVNRJTBVEUGY-PFONDFGASA-N. The full InChI is InChI=1S/C52H35N3/c1-33(41-22-17-36-8-3-5-10-42(36)30-41)14-15-35-16-19-38-24-27-47(53-50(38)34(35)2)44-12-7-13-45(32-44)48-28-25-39-20-21-40-26-29-49(55-52(40)51(39)54-48)46-23-18-37-9-4-6-11-43(37)31-46/h3-32H,1H2,2H3/b15-14-.

What are the key properties of 2-[3-[8-methyl-7-[(1Z)-3-naphthalen-2-ylbuta-1,3-dienyl]quinolin-2-yl]phenyl]-9-naphthalen-2-yl-1,10-phenanthroline?

2-[3-[8-methyl-7-[(1Z)-3-naphthalen-2-ylbuta-1,3-dienyl]quinolin-2-yl]phenyl]-9-naphthalen-2-yl-1,10-phenanthroline has a molecular weight of 701.87 g/mol, XLogP of 13.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[8-methyl-7-[(1Z)-3-naphthalen-2-ylbuta-1,3-dienyl]quinolin-2-yl]phenyl]-9-naphthalen-2-yl-1,10-phenanthroline is sourced from PubChem (CID 143190426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).