1-[2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-3-[2,6-di(propan-2-yl)phenyl]-2H-triazole-1,3-diium

C26H39N3+2 — CID 123521570

About 1-[2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-3-[2,6-di(propan-2-yl)phenyl]-2H-triazole-1,3-diium

1-[2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-3-[2,6-di(propan-2-yl)phenyl]-2H-triazole-1,3-diium (PubChem CID 123521570) has the molecular formula C26H39N3+2 and a molecular weight of 393.62 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-3-[2,6-di(propan-2-yl)phenyl]-2H-triazole-1,3-diium.

Molecular Properties

• Compound Name: 1-[2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-3-[2,6-di(propan-2-yl)phenyl]-2H-triazole-1,3-diium
• PubChem CID: 123521570
• Molecular Formula: C26H39N3+2
• Molecular Weight: 393.62 g/mol
• Exact Mass: 393.31
• IUPAC Name: 1-[2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-3-[2,6-di(propan-2-yl)phenyl]-2H-triazole-1,3-diium
• SMILES: CC(C)C1=C([n+]2cc[n+](-c3c(C(C)C)cccc3C(C)C)[nH]2)C(C(C)C)CC=C1
• InChI: InChI=1S/C26H38N3/c1-17(2)21-11-9-12-22(18(3)4)25(21)28-15-16-29(27-28)26-23(19(5)6)13-10-14-24(26)20(7)8/h9-13,15-20,24H,14H2,1-8H3/q+1/p+1
• InChIKey: QBGIKVJJYVTWHI-UHFFFAOYSA-O
• XLogP: 5.92
• TPSA: 23.55 Ų
• H-Bond Donors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	393.62
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
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 1-[2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-3-[2,6-di(propan-2-yl)phenyl]-2H-triazole-1,3-diium?

The IUPAC name of 1-[2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-3-[2,6-di(propan-2-yl)phenyl]-2H-triazole-1,3-diium (CID 123521570) is 1-[2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-3-[2,6-di(propan-2-yl)phenyl]-2H-triazole-1,3-diium.

What is the SMILES notation for 1-[2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-3-[2,6-di(propan-2-yl)phenyl]-2H-triazole-1,3-diium?

The canonical SMILES for 1-[2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-3-[2,6-di(propan-2-yl)phenyl]-2H-triazole-1,3-diium is CC(C)C1=C([n+]2cc[n+](-c3c(C(C)C)cccc3C(C)C)[nH]2)C(C(C)C)CC=C1.

What is the InChIKey of 1-[2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-3-[2,6-di(propan-2-yl)phenyl]-2H-triazole-1,3-diium?

The InChIKey is QBGIKVJJYVTWHI-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H38N3/c1-17(2)21-11-9-12-22(18(3)4)25(21)28-15-16-29(27-28)26-23(19(5)6)13-10-14-24(26)20(7)8/h9-13,15-20,24H,14H2,1-8H3/q+1/p+1.

What are the key properties of 1-[2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-3-[2,6-di(propan-2-yl)phenyl]-2H-triazole-1,3-diium?

1-[2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-3-[2,6-di(propan-2-yl)phenyl]-2H-triazole-1,3-diium has a molecular weight of 393.62 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-3-[2,6-di(propan-2-yl)phenyl]-2H-triazole-1,3-diium is sourced from PubChem (CID 123521570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).