1,2,4,6-tetra(carbazol-9-yl)-5-isocyanopyridin-1-ium-3-carbonitrile

C55H32N7+ — CID 166569820

About 1,2,4,6-tetra(carbazol-9-yl)-5-isocyanopyridin-1-ium-3-carbonitrile

1,2,4,6-tetra(carbazol-9-yl)-5-isocyanopyridin-1-ium-3-carbonitrile (PubChem CID 166569820) has the molecular formula C55H32N7+ and a molecular weight of 790.91 g/mol. Its IUPAC name is 1,2,4,6-tetra(carbazol-9-yl)-5-isocyanopyridin-1-ium-3-carbonitrile.

Molecular Properties

• Compound Name: 1,2,4,6-tetra(carbazol-9-yl)-5-isocyanopyridin-1-ium-3-carbonitrile
• PubChem CID: 166569820
• Molecular Formula: C55H32N7+
• Molecular Weight: 790.91 g/mol
• Exact Mass: 790.27
• IUPAC Name: 1,2,4,6-tetra(carbazol-9-yl)-5-isocyanopyridin-1-ium-3-carbonitrile
• SMILES: [C-]#[N+]c1c(-n2c3ccccc3c3ccccc32)c(C#N)c(-n2c3ccccc3c3ccccc32)[n+](-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccccc21
• InChI: InChI=1S/C55H32N7/c1-57-52-53(58-44-26-10-2-18-35(44)36-19-3-11-27-45(36)58)43(34-56)54(59-46-28-12-4-20-37(46)38-21-5-13-29-47(38)59)62(61-50-32-16-8-24-41(50)42-25-9-17-33-51(42)61)55(52)60-48-30-14-6-22-39(48)40-23-7-15-31-49(40)60/h2-33H/q+1
• InChIKey: LBZVHBDCGUKCEY-UHFFFAOYSA-N
• XLogP: 13.11
• TPSA: 51.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.91
LogP ≤ 5	13.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,2,4,6-tetra(carbazol-9-yl)-5-isocyanopyridin-1-ium-3-carbonitrile?

The IUPAC name of 1,2,4,6-tetra(carbazol-9-yl)-5-isocyanopyridin-1-ium-3-carbonitrile (CID 166569820) is 1,2,4,6-tetra(carbazol-9-yl)-5-isocyanopyridin-1-ium-3-carbonitrile.

What is the SMILES notation for 1,2,4,6-tetra(carbazol-9-yl)-5-isocyanopyridin-1-ium-3-carbonitrile?

The canonical SMILES for 1,2,4,6-tetra(carbazol-9-yl)-5-isocyanopyridin-1-ium-3-carbonitrile is [C-]#[N+]c1c(-n2c3ccccc3c3ccccc32)c(C#N)c(-n2c3ccccc3c3ccccc32)[n+](-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccccc21.

What is the InChIKey of 1,2,4,6-tetra(carbazol-9-yl)-5-isocyanopyridin-1-ium-3-carbonitrile?

The InChIKey is LBZVHBDCGUKCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H32N7/c1-57-52-53(58-44-26-10-2-18-35(44)36-19-3-11-27-45(36)58)43(34-56)54(59-46-28-12-4-20-37(46)38-21-5-13-29-47(38)59)62(61-50-32-16-8-24-41(50)42-25-9-17-33-51(42)61)55(52)60-48-30-14-6-22-39(48)40-23-7-15-31-49(40)60/h2-33H/q+1.

What are the key properties of 1,2,4,6-tetra(carbazol-9-yl)-5-isocyanopyridin-1-ium-3-carbonitrile?

1,2,4,6-tetra(carbazol-9-yl)-5-isocyanopyridin-1-ium-3-carbonitrile has a molecular weight of 790.91 g/mol, XLogP of 13.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,4,6-tetra(carbazol-9-yl)-5-isocyanopyridin-1-ium-3-carbonitrile is sourced from PubChem (CID 166569820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).