1-naphthalen-1-yl-6-[4-(3-octylimidazo[4,5-b]pyridin-2-yl)naphthalen-1-yl]-3,4-dihydro-2H-benzo[h]quinoline

C47H44N4 — CID 10168625

About 1-naphthalen-1-yl-6-[4-(3-octylimidazo[4,5-b]pyridin-2-yl)naphthalen-1-yl]-3,4-dihydro-2H-benzo[h]quinoline

1-naphthalen-1-yl-6-[4-(3-octylimidazo[4,5-b]pyridin-2-yl)naphthalen-1-yl]-3,4-dihydro-2H-benzo[h]quinoline (PubChem CID 10168625) has the molecular formula C47H44N4 and a molecular weight of 664.90 g/mol. Its IUPAC name is 1-naphthalen-1-yl-6-[4-(3-octylimidazo[4,5-b]pyridin-2-yl)naphthalen-1-yl]-3,4-dihydro-2H-benzo[h]quinoline.

Molecular Properties

• Compound Name: 1-naphthalen-1-yl-6-[4-(3-octylimidazo[4,5-b]pyridin-2-yl)naphthalen-1-yl]-3,4-dihydro-2H-benzo[h]quinoline
• PubChem CID: 10168625
• Molecular Formula: C47H44N4
• Molecular Weight: 664.90 g/mol
• Exact Mass: 664.36
• IUPAC Name: 1-naphthalen-1-yl-6-[4-(3-octylimidazo[4,5-b]pyridin-2-yl)naphthalen-1-yl]-3,4-dihydro-2H-benzo[h]quinoline
• SMILES: CCCCCCCCn1c(-c2ccc(-c3cc4c(c5ccccc35)N(c3cccc5ccccc35)CCC4)c3ccccc23)nc2cccnc21
• InChI: InChI=1S/C47H44N4/c1-2-3-4-5-6-13-30-51-46(49-43-25-15-29-48-47(43)51)41-28-27-39(36-21-9-10-22-37(36)41)42-32-34-19-16-31-50(45(34)40-24-12-11-23-38(40)42)44-26-14-18-33-17-7-8-20-35(33)44/h7-12,14-15,17-18,20-29,32H,2-6,13,16,19,30-31H2,1H3
• InChIKey: KBSNMOSVRKMCQA-UHFFFAOYSA-N
• XLogP: 12.67
• TPSA: 33.95 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.90
LogP ≤ 5	12.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-naphthalen-1-yl-6-[4-(3-octylimidazo[4,5-b]pyridin-2-yl)naphthalen-1-yl]-3,4-dihydro-2H-benzo[h]quinoline?

The IUPAC name of 1-naphthalen-1-yl-6-[4-(3-octylimidazo[4,5-b]pyridin-2-yl)naphthalen-1-yl]-3,4-dihydro-2H-benzo[h]quinoline (CID 10168625) is 1-naphthalen-1-yl-6-[4-(3-octylimidazo[4,5-b]pyridin-2-yl)naphthalen-1-yl]-3,4-dihydro-2H-benzo[h]quinoline.

What is the SMILES notation for 1-naphthalen-1-yl-6-[4-(3-octylimidazo[4,5-b]pyridin-2-yl)naphthalen-1-yl]-3,4-dihydro-2H-benzo[h]quinoline?

The canonical SMILES for 1-naphthalen-1-yl-6-[4-(3-octylimidazo[4,5-b]pyridin-2-yl)naphthalen-1-yl]-3,4-dihydro-2H-benzo[h]quinoline is CCCCCCCCn1c(-c2ccc(-c3cc4c(c5ccccc35)N(c3cccc5ccccc35)CCC4)c3ccccc23)nc2cccnc21.

What is the InChIKey of 1-naphthalen-1-yl-6-[4-(3-octylimidazo[4,5-b]pyridin-2-yl)naphthalen-1-yl]-3,4-dihydro-2H-benzo[h]quinoline?

The InChIKey is KBSNMOSVRKMCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H44N4/c1-2-3-4-5-6-13-30-51-46(49-43-25-15-29-48-47(43)51)41-28-27-39(36-21-9-10-22-37(36)41)42-32-34-19-16-31-50(45(34)40-24-12-11-23-38(40)42)44-26-14-18-33-17-7-8-20-35(33)44/h7-12,14-15,17-18,20-29,32H,2-6,13,16,19,30-31H2,1H3.

What are the key properties of 1-naphthalen-1-yl-6-[4-(3-octylimidazo[4,5-b]pyridin-2-yl)naphthalen-1-yl]-3,4-dihydro-2H-benzo[h]quinoline?

1-naphthalen-1-yl-6-[4-(3-octylimidazo[4,5-b]pyridin-2-yl)naphthalen-1-yl]-3,4-dihydro-2H-benzo[h]quinoline has a molecular weight of 664.90 g/mol, XLogP of 12.67, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-naphthalen-1-yl-6-[4-(3-octylimidazo[4,5-b]pyridin-2-yl)naphthalen-1-yl]-3,4-dihydro-2H-benzo[h]quinoline is sourced from PubChem (CID 10168625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).