1-[5-[3-[3-(3-cyclohepta-1,6-dien-1-yl-5-phenylphenyl)-5-(3,5-diphenylphenyl)phenyl]phenyl]-2-methylphenyl]isoquinoline

C65H49N — CID 144787273

About 1-[5-[3-[3-(3-cyclohepta-1,6-dien-1-yl-5-phenylphenyl)-5-(3,5-diphenylphenyl)phenyl]phenyl]-2-methylphenyl]isoquinoline

1-[5-[3-[3-(3-cyclohepta-1,6-dien-1-yl-5-phenylphenyl)-5-(3,5-diphenylphenyl)phenyl]phenyl]-2-methylphenyl]isoquinoline (PubChem CID 144787273) has the molecular formula C65H49N and a molecular weight of 844.11 g/mol. Its IUPAC name is 1-[5-[3-[3-(3-cyclohepta-1,6-dien-1-yl-5-phenylphenyl)-5-(3,5-diphenylphenyl)phenyl]phenyl]-2-methylphenyl]isoquinoline.

Molecular Properties

• Compound Name: 1-[5-[3-[3-(3-cyclohepta-1,6-dien-1-yl-5-phenylphenyl)-5-(3,5-diphenylphenyl)phenyl]phenyl]-2-methylphenyl]isoquinoline
• PubChem CID: 144787273
• Molecular Formula: C65H49N
• Molecular Weight: 844.11 g/mol
• Exact Mass: 843.39
• IUPAC Name: 1-[5-[3-[3-(3-cyclohepta-1,6-dien-1-yl-5-phenylphenyl)-5-(3,5-diphenylphenyl)phenyl]phenyl]-2-methylphenyl]isoquinoline
• SMILES: Cc1ccc(-c2cccc(-c3cc(-c4cc(C5=CCCCC=C5)cc(-c5ccccc5)c4)cc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c3)c2)cc1-c1nccc2ccccc12
• InChI: InChI=1S/C65H49N/c1-45-30-31-53(44-64(45)65-63-29-16-15-26-50(63)32-33-66-65)51-27-17-28-52(34-51)58-41-61(59-37-54(46-18-7-2-3-8-19-46)35-55(38-59)47-20-9-4-10-21-47)43-62(42-58)60-39-56(48-22-11-5-12-23-48)36-57(40-60)49-24-13-6-14-25-49/h4-7,9-44H,2-3,8H2,1H3
• InChIKey: JOAUQOJWXCWBEI-UHFFFAOYSA-N
• XLogP: 18.00
• TPSA: 12.89 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.11
LogP ≤ 5	18.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-[3-(3-cyclohepta-1,6-dien-1-yl-5-phenylphenyl)-5-(3,5-diphenylphenyl)phenyl]phenyl]-2-methylphenyl]isoquinoline?

The IUPAC name of 1-[5-[3-[3-(3-cyclohepta-1,6-dien-1-yl-5-phenylphenyl)-5-(3,5-diphenylphenyl)phenyl]phenyl]-2-methylphenyl]isoquinoline (CID 144787273) is 1-[5-[3-[3-(3-cyclohepta-1,6-dien-1-yl-5-phenylphenyl)-5-(3,5-diphenylphenyl)phenyl]phenyl]-2-methylphenyl]isoquinoline.

What is the SMILES notation for 1-[5-[3-[3-(3-cyclohepta-1,6-dien-1-yl-5-phenylphenyl)-5-(3,5-diphenylphenyl)phenyl]phenyl]-2-methylphenyl]isoquinoline?

The canonical SMILES for 1-[5-[3-[3-(3-cyclohepta-1,6-dien-1-yl-5-phenylphenyl)-5-(3,5-diphenylphenyl)phenyl]phenyl]-2-methylphenyl]isoquinoline is Cc1ccc(-c2cccc(-c3cc(-c4cc(C5=CCCCC=C5)cc(-c5ccccc5)c4)cc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c3)c2)cc1-c1nccc2ccccc12.

What is the InChIKey of 1-[5-[3-[3-(3-cyclohepta-1,6-dien-1-yl-5-phenylphenyl)-5-(3,5-diphenylphenyl)phenyl]phenyl]-2-methylphenyl]isoquinoline?

The InChIKey is JOAUQOJWXCWBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H49N/c1-45-30-31-53(44-64(45)65-63-29-16-15-26-50(63)32-33-66-65)51-27-17-28-52(34-51)58-41-61(59-37-54(46-18-7-2-3-8-19-46)35-55(38-59)47-20-9-4-10-21-47)43-62(42-58)60-39-56(48-22-11-5-12-23-48)36-57(40-60)49-24-13-6-14-25-49/h4-7,9-44H,2-3,8H2,1H3.

What are the key properties of 1-[5-[3-[3-(3-cyclohepta-1,6-dien-1-yl-5-phenylphenyl)-5-(3,5-diphenylphenyl)phenyl]phenyl]-2-methylphenyl]isoquinoline?

1-[5-[3-[3-(3-cyclohepta-1,6-dien-1-yl-5-phenylphenyl)-5-(3,5-diphenylphenyl)phenyl]phenyl]-2-methylphenyl]isoquinoline has a molecular weight of 844.11 g/mol, XLogP of 18.00, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[3-[3-(3-cyclohepta-1,6-dien-1-yl-5-phenylphenyl)-5-(3,5-diphenylphenyl)phenyl]phenyl]-2-methylphenyl]isoquinoline is sourced from PubChem (CID 144787273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).