10-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]-6,7-dihydrobenzo[a]quinolizin-5-ium

C61H44N+ — CID 123198158

About 10-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]-6,7-dihydrobenzo[a]quinolizin-5-ium

10-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]-6,7-dihydrobenzo[a]quinolizin-5-ium (PubChem CID 123198158) has the molecular formula C61H44N+ and a molecular weight of 791.03 g/mol. Its IUPAC name is 10-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]-6,7-dihydrobenzo[a]quinolizin-5-ium.

Molecular Properties

• Compound Name: 10-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]-6,7-dihydrobenzo[a]quinolizin-5-ium
• PubChem CID: 123198158
• Molecular Formula: C61H44N+
• Molecular Weight: 791.03 g/mol
• Exact Mass: 790.35
• IUPAC Name: 10-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]-6,7-dihydrobenzo[a]quinolizin-5-ium
• SMILES: c1ccc(-c2cc(-c3ccccc3)cc(-c3cc(-c4cccc(-c5ccc6c(c5)-c5cccc[n+]5CC6)c4)cc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c3)c2)cc1
• InChI: InChI=1S/C61H44N/c1-5-16-43(17-6-1)51-33-52(44-18-7-2-8-19-44)36-56(35-51)58-39-55(49-25-15-24-48(32-49)50-28-27-47-29-31-62-30-14-13-26-61(62)60(47)42-50)40-59(41-58)57-37-53(45-20-9-3-10-21-45)34-54(38-57)46-22-11-4-12-23-46/h1-28,30,32-42H,29,31H2/q+1
• InChIKey: FTGZIGIMOACVEQ-UHFFFAOYSA-N
• XLogP: 15.53
• TPSA: 3.88 Ų
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.03
LogP ≤ 5	15.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]-6,7-dihydrobenzo[a]quinolizin-5-ium?

The IUPAC name of 10-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]-6,7-dihydrobenzo[a]quinolizin-5-ium (CID 123198158) is 10-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]-6,7-dihydrobenzo[a]quinolizin-5-ium.

What is the SMILES notation for 10-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]-6,7-dihydrobenzo[a]quinolizin-5-ium?

The canonical SMILES for 10-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]-6,7-dihydrobenzo[a]quinolizin-5-ium is c1ccc(-c2cc(-c3ccccc3)cc(-c3cc(-c4cccc(-c5ccc6c(c5)-c5cccc[n+]5CC6)c4)cc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c3)c2)cc1.

What is the InChIKey of 10-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]-6,7-dihydrobenzo[a]quinolizin-5-ium?

The InChIKey is FTGZIGIMOACVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H44N/c1-5-16-43(17-6-1)51-33-52(44-18-7-2-8-19-44)36-56(35-51)58-39-55(49-25-15-24-48(32-49)50-28-27-47-29-31-62-30-14-13-26-61(62)60(47)42-50)40-59(41-58)57-37-53(45-20-9-3-10-21-45)34-54(38-57)46-22-11-4-12-23-46/h1-28,30,32-42H,29,31H2/q+1.

What are the key properties of 10-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]-6,7-dihydrobenzo[a]quinolizin-5-ium?

10-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]-6,7-dihydrobenzo[a]quinolizin-5-ium has a molecular weight of 791.03 g/mol, XLogP of 15.53, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]-6,7-dihydrobenzo[a]quinolizin-5-ium is sourced from PubChem (CID 123198158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).