13,13-diphenyl-10-(6,6,7-triethyl-7H-benzo[a]quinolizin-5-ium-10-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene

C50H43N2+ — CID 123926407

About 13,13-diphenyl-10-(6,6,7-triethyl-7H-benzo[a]quinolizin-5-ium-10-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene

13,13-diphenyl-10-(6,6,7-triethyl-7H-benzo[a]quinolizin-5-ium-10-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene (PubChem CID 123926407) has the molecular formula C50H43N2+ and a molecular weight of 671.91 g/mol. Its IUPAC name is 13,13-diphenyl-10-(6,6,7-triethyl-7H-benzo[a]quinolizin-5-ium-10-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene.

Molecular Properties

• Compound Name: 13,13-diphenyl-10-(6,6,7-triethyl-7H-benzo[a]quinolizin-5-ium-10-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
• PubChem CID: 123926407
• Molecular Formula: C50H43N2+
• Molecular Weight: 671.91 g/mol
• Exact Mass: 671.34
• IUPAC Name: 13,13-diphenyl-10-(6,6,7-triethyl-7H-benzo[a]quinolizin-5-ium-10-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
• SMILES: CCC1c2ccc(-c3cc4c5c(c3)c3ccccc3n5-c3ccccc3C4(c3ccccc3)c3ccccc3)cc2-c2cccc[n+]2C1(CC)CC
• InChI: InChI=1S/C50H43N2/c1-4-42-38-29-28-34(31-40(38)45-25-17-18-30-51(45)49(42,5-2)6-3)35-32-41-39-23-13-15-26-46(39)52-47-27-16-14-24-43(47)50(44(33-35)48(41)52,36-19-9-7-10-20-36)37-21-11-8-12-22-37/h7-33,42H,4-6H2,1-3H3/q+1
• InChIKey: XDZIYRUIWGBFEL-UHFFFAOYSA-N
• XLogP: 12.12
• TPSA: 8.81 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.91
LogP ≤ 5	12.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13,13-diphenyl-10-(6,6,7-triethyl-7H-benzo[a]quinolizin-5-ium-10-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene?

The IUPAC name of 13,13-diphenyl-10-(6,6,7-triethyl-7H-benzo[a]quinolizin-5-ium-10-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene (CID 123926407) is 13,13-diphenyl-10-(6,6,7-triethyl-7H-benzo[a]quinolizin-5-ium-10-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene.

What is the SMILES notation for 13,13-diphenyl-10-(6,6,7-triethyl-7H-benzo[a]quinolizin-5-ium-10-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene?

The canonical SMILES for 13,13-diphenyl-10-(6,6,7-triethyl-7H-benzo[a]quinolizin-5-ium-10-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene is CCC1c2ccc(-c3cc4c5c(c3)c3ccccc3n5-c3ccccc3C4(c3ccccc3)c3ccccc3)cc2-c2cccc[n+]2C1(CC)CC.

What is the InChIKey of 13,13-diphenyl-10-(6,6,7-triethyl-7H-benzo[a]quinolizin-5-ium-10-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene?

The InChIKey is XDZIYRUIWGBFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H43N2/c1-4-42-38-29-28-34(31-40(38)45-25-17-18-30-51(45)49(42,5-2)6-3)35-32-41-39-23-13-15-26-46(39)52-47-27-16-14-24-43(47)50(44(33-35)48(41)52,36-19-9-7-10-20-36)37-21-11-8-12-22-37/h7-33,42H,4-6H2,1-3H3/q+1.

What are the key properties of 13,13-diphenyl-10-(6,6,7-triethyl-7H-benzo[a]quinolizin-5-ium-10-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene?

13,13-diphenyl-10-(6,6,7-triethyl-7H-benzo[a]quinolizin-5-ium-10-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene has a molecular weight of 671.91 g/mol, XLogP of 12.12, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 13,13-diphenyl-10-(6,6,7-triethyl-7H-benzo[a]quinolizin-5-ium-10-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene is sourced from PubChem (CID 123926407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).