10-(4-butyl-2,5-dimethylphenyl)-6,6-diethyl-7-[10-[4-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hexyl]phenyl]-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl]-7H-benzo[a]quinolizin-5-ium

C66H77BN2O2+2 — CID 123922838

About 10-(4-butyl-2,5-dimethylphenyl)-6,6-diethyl-7-[10-[4-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hexyl]phenyl]-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl]-7H-benzo[a]quinolizin-5-ium

10-(4-butyl-2,5-dimethylphenyl)-6,6-diethyl-7-[10-[4-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hexyl]phenyl]-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl]-7H-benzo[a]quinolizin-5-ium (PubChem CID 123922838) has the molecular formula C66H77BN2O2+2 and a molecular weight of 941.17 g/mol. Its IUPAC name is 10-(4-butyl-2,5-dimethylphenyl)-6,6-diethyl-7-[10-[4-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hexyl]phenyl]-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl]-7H-benzo[a]quinolizin-5-ium.

Molecular Properties

• Compound Name: 10-(4-butyl-2,5-dimethylphenyl)-6,6-diethyl-7-[10-[4-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hexyl]phenyl]-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl]-7H-benzo[a]quinolizin-5-ium
• PubChem CID: 123922838
• Molecular Formula: C66H77BN2O2+2
• Molecular Weight: 941.17 g/mol
• Exact Mass: 940.61
• IUPAC Name: 10-(4-butyl-2,5-dimethylphenyl)-6,6-diethyl-7-[10-[4-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hexyl]phenyl]-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl]-7H-benzo[a]quinolizin-5-ium
• SMILES: CCCCc1cc(C)c(-c2ccc3c(c2)-c2cccc[n+]2C(CC)(CC)C3C2C[n+]3ccccc3-c3cc(-c4ccc(CCCCCCc5ccc(B6OC(C)(C)C(C)(C)O6)cc5)cc4)ccc32)cc1C
• InChI: InChI=1S/C66H77BN2O2/c1-10-13-24-51-41-47(5)57(42-46(51)4)53-34-38-56-59(44-53)62-26-19-21-40-69(62)66(11-2,12-3)63(56)60-45-68-39-20-18-25-61(68)58-43-52(33-37-55(58)60)50-31-27-48(28-32-50)22-16-14-15-17-23-49-29-35-54(36-30-49)67-70-64(6,7)65(8,9)71-67/h18-21,25-44,60,63H,10-17,22-24,45H2,1-9H3/q+2
• InChIKey: INQKJJPMAWERKA-UHFFFAOYSA-N
• XLogP: 14.94
• TPSA: 26.22 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 16
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	941.17
LogP ≤ 5	14.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-(4-butyl-2,5-dimethylphenyl)-6,6-diethyl-7-[10-[4-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hexyl]phenyl]-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl]-7H-benzo[a]quinolizin-5-ium?

The IUPAC name of 10-(4-butyl-2,5-dimethylphenyl)-6,6-diethyl-7-[10-[4-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hexyl]phenyl]-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl]-7H-benzo[a]quinolizin-5-ium (CID 123922838) is 10-(4-butyl-2,5-dimethylphenyl)-6,6-diethyl-7-[10-[4-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hexyl]phenyl]-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl]-7H-benzo[a]quinolizin-5-ium.

What is the SMILES notation for 10-(4-butyl-2,5-dimethylphenyl)-6,6-diethyl-7-[10-[4-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hexyl]phenyl]-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl]-7H-benzo[a]quinolizin-5-ium?

The canonical SMILES for 10-(4-butyl-2,5-dimethylphenyl)-6,6-diethyl-7-[10-[4-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hexyl]phenyl]-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl]-7H-benzo[a]quinolizin-5-ium is CCCCc1cc(C)c(-c2ccc3c(c2)-c2cccc[n+]2C(CC)(CC)C3C2C[n+]3ccccc3-c3cc(-c4ccc(CCCCCCc5ccc(B6OC(C)(C)C(C)(C)O6)cc5)cc4)ccc32)cc1C.

What is the InChIKey of 10-(4-butyl-2,5-dimethylphenyl)-6,6-diethyl-7-[10-[4-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hexyl]phenyl]-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl]-7H-benzo[a]quinolizin-5-ium?

The InChIKey is INQKJJPMAWERKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H77BN2O2/c1-10-13-24-51-41-47(5)57(42-46(51)4)53-34-38-56-59(44-53)62-26-19-21-40-69(62)66(11-2,12-3)63(56)60-45-68-39-20-18-25-61(68)58-43-52(33-37-55(58)60)50-31-27-48(28-32-50)22-16-14-15-17-23-49-29-35-54(36-30-49)67-70-64(6,7)65(8,9)71-67/h18-21,25-44,60,63H,10-17,22-24,45H2,1-9H3/q+2.

What are the key properties of 10-(4-butyl-2,5-dimethylphenyl)-6,6-diethyl-7-[10-[4-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hexyl]phenyl]-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl]-7H-benzo[a]quinolizin-5-ium?

10-(4-butyl-2,5-dimethylphenyl)-6,6-diethyl-7-[10-[4-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hexyl]phenyl]-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl]-7H-benzo[a]quinolizin-5-ium has a molecular weight of 941.17 g/mol, XLogP of 14.94, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(4-butyl-2,5-dimethylphenyl)-6,6-diethyl-7-[10-[4-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hexyl]phenyl]-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl]-7H-benzo[a]quinolizin-5-ium is sourced from PubChem (CID 123922838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).