10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-6,6,7-triethyl-7H-isoquinolino[2,1-a]quinolin-5-ium

C50H42N5+ — CID 123350972

About 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-6,6,7-triethyl-7H-isoquinolino[2,1-a]quinolin-5-ium

10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-6,6,7-triethyl-7H-isoquinolino[2,1-a]quinolin-5-ium (PubChem CID 123350972) has the molecular formula C50H42N5+ and a molecular weight of 712.92 g/mol. Its IUPAC name is 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-6,6,7-triethyl-7H-isoquinolino[2,1-a]quinolin-5-ium.

Molecular Properties

• Compound Name: 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-6,6,7-triethyl-7H-isoquinolino[2,1-a]quinolin-5-ium
• PubChem CID: 123350972
• Molecular Formula: C50H42N5+
• Molecular Weight: 712.92 g/mol
• Exact Mass: 712.34
• IUPAC Name: 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-6,6,7-triethyl-7H-isoquinolino[2,1-a]quinolin-5-ium
• SMILES: CCC1c2ccc(-n3c4ccccc4c4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc43)cc2-c2ccc3ccccc3[n+]2C1(CC)CC
• InChI: InChI=1S/C50H42N5/c1-4-42-38-28-27-37(32-41(38)46-30-25-33-17-13-15-23-43(33)55(46)50(42,5-2)6-3)54-44-24-16-14-22-39(44)40-31-36(26-29-45(40)54)49-52-47(34-18-9-7-10-19-34)51-48(53-49)35-20-11-8-12-21-35/h7-32,42H,4-6H2,1-3H3/q+1
• InChIKey: QBNHPZHGOSKVKH-UHFFFAOYSA-N
• XLogP: 12.10
• TPSA: 47.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.92
LogP ≤ 5	12.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-6,6,7-triethyl-7H-isoquinolino[2,1-a]quinolin-5-ium?

The IUPAC name of 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-6,6,7-triethyl-7H-isoquinolino[2,1-a]quinolin-5-ium (CID 123350972) is 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-6,6,7-triethyl-7H-isoquinolino[2,1-a]quinolin-5-ium.

What is the SMILES notation for 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-6,6,7-triethyl-7H-isoquinolino[2,1-a]quinolin-5-ium?

The canonical SMILES for 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-6,6,7-triethyl-7H-isoquinolino[2,1-a]quinolin-5-ium is CCC1c2ccc(-n3c4ccccc4c4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc43)cc2-c2ccc3ccccc3[n+]2C1(CC)CC.

What is the InChIKey of 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-6,6,7-triethyl-7H-isoquinolino[2,1-a]quinolin-5-ium?

The InChIKey is QBNHPZHGOSKVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H42N5/c1-4-42-38-28-27-37(32-41(38)46-30-25-33-17-13-15-23-43(33)55(46)50(42,5-2)6-3)54-44-24-16-14-22-39(44)40-31-36(26-29-45(40)54)49-52-47(34-18-9-7-10-19-34)51-48(53-49)35-20-11-8-12-21-35/h7-32,42H,4-6H2,1-3H3/q+1.

What are the key properties of 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-6,6,7-triethyl-7H-isoquinolino[2,1-a]quinolin-5-ium?

10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-6,6,7-triethyl-7H-isoquinolino[2,1-a]quinolin-5-ium has a molecular weight of 712.92 g/mol, XLogP of 12.10, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-6,6,7-triethyl-7H-isoquinolino[2,1-a]quinolin-5-ium is sourced from PubChem (CID 123350972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).