1-(3-naphthalen-1-yl-4-phenanthren-1-yl-2-phenyl-5-pyren-1-yl-6-quinolin-2-ylphenyl)isoquinoline

C70H42N2 — CID 141096360

About 1-(3-naphthalen-1-yl-4-phenanthren-1-yl-2-phenyl-5-pyren-1-yl-6-quinolin-2-ylphenyl)isoquinoline

1-(3-naphthalen-1-yl-4-phenanthren-1-yl-2-phenyl-5-pyren-1-yl-6-quinolin-2-ylphenyl)isoquinoline (PubChem CID 141096360) has the molecular formula C70H42N2 and a molecular weight of 911.12 g/mol. Its IUPAC name is 1-(3-naphthalen-1-yl-4-phenanthren-1-yl-2-phenyl-5-pyren-1-yl-6-quinolin-2-ylphenyl)isoquinoline.

Molecular Properties

• Compound Name: 1-(3-naphthalen-1-yl-4-phenanthren-1-yl-2-phenyl-5-pyren-1-yl-6-quinolin-2-ylphenyl)isoquinoline
• PubChem CID: 141096360
• Molecular Formula: C70H42N2
• Molecular Weight: 911.12 g/mol
• Exact Mass: 910.33
• IUPAC Name: 1-(3-naphthalen-1-yl-4-phenanthren-1-yl-2-phenyl-5-pyren-1-yl-6-quinolin-2-ylphenyl)isoquinoline
• SMILES: c1ccc(-c2c(-c3cccc4ccccc34)c(-c3cccc4c3ccc3ccccc34)c(-c3ccc4ccc5cccc6ccc3c4c56)c(-c3ccc4ccccc4n3)c2-c2nccc3ccccc23)cc1
• InChI: InChI=1S/C70H42N2/c1-2-19-47(20-3-1)64-65(56-28-13-21-43-15-4-9-25-52(43)56)66(57-29-14-27-54-51-24-8-5-16-44(51)33-37-55(54)57)67(59-39-35-50-32-31-48-22-12-23-49-34-38-58(59)63(50)62(48)49)68(61-40-36-46-18-7-11-30-60(46)72-61)69(64)70-53-26-10-6-17-45(53)41-42-71-70/h1-42H
• InChIKey: FKSVZNWFGBNCEU-UHFFFAOYSA-N
• XLogP: 19.14
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	911.12
LogP ≤ 5	19.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3-naphthalen-1-yl-4-phenanthren-1-yl-2-phenyl-5-pyren-1-yl-6-quinolin-2-ylphenyl)isoquinoline?

The IUPAC name of 1-(3-naphthalen-1-yl-4-phenanthren-1-yl-2-phenyl-5-pyren-1-yl-6-quinolin-2-ylphenyl)isoquinoline (CID 141096360) is 1-(3-naphthalen-1-yl-4-phenanthren-1-yl-2-phenyl-5-pyren-1-yl-6-quinolin-2-ylphenyl)isoquinoline.

What is the SMILES notation for 1-(3-naphthalen-1-yl-4-phenanthren-1-yl-2-phenyl-5-pyren-1-yl-6-quinolin-2-ylphenyl)isoquinoline?

The canonical SMILES for 1-(3-naphthalen-1-yl-4-phenanthren-1-yl-2-phenyl-5-pyren-1-yl-6-quinolin-2-ylphenyl)isoquinoline is c1ccc(-c2c(-c3cccc4ccccc34)c(-c3cccc4c3ccc3ccccc34)c(-c3ccc4ccc5cccc6ccc3c4c56)c(-c3ccc4ccccc4n3)c2-c2nccc3ccccc23)cc1.

What is the InChIKey of 1-(3-naphthalen-1-yl-4-phenanthren-1-yl-2-phenyl-5-pyren-1-yl-6-quinolin-2-ylphenyl)isoquinoline?

The InChIKey is FKSVZNWFGBNCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H42N2/c1-2-19-47(20-3-1)64-65(56-28-13-21-43-15-4-9-25-52(43)56)66(57-29-14-27-54-51-24-8-5-16-44(51)33-37-55(54)57)67(59-39-35-50-32-31-48-22-12-23-49-34-38-58(59)63(50)62(48)49)68(61-40-36-46-18-7-11-30-60(46)72-61)69(64)70-53-26-10-6-17-45(53)41-42-71-70/h1-42H.

What are the key properties of 1-(3-naphthalen-1-yl-4-phenanthren-1-yl-2-phenyl-5-pyren-1-yl-6-quinolin-2-ylphenyl)isoquinoline?

1-(3-naphthalen-1-yl-4-phenanthren-1-yl-2-phenyl-5-pyren-1-yl-6-quinolin-2-ylphenyl)isoquinoline has a molecular weight of 911.12 g/mol, XLogP of 19.14, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-naphthalen-1-yl-4-phenanthren-1-yl-2-phenyl-5-pyren-1-yl-6-quinolin-2-ylphenyl)isoquinoline is sourced from PubChem (CID 141096360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).