2-tert-butyl-9-(4-carbazol-9-yl-1-methylpyridin-1-ium-2-yl)-1-methyl-6-phenylcarbazole

C41H36N3+ — CID 155769690

About 2-tert-butyl-9-(4-carbazol-9-yl-1-methylpyridin-1-ium-2-yl)-1-methyl-6-phenylcarbazole

2-tert-butyl-9-(4-carbazol-9-yl-1-methylpyridin-1-ium-2-yl)-1-methyl-6-phenylcarbazole (PubChem CID 155769690) has the molecular formula C41H36N3+ and a molecular weight of 570.76 g/mol. Its IUPAC name is 2-tert-butyl-9-(4-carbazol-9-yl-1-methylpyridin-1-ium-2-yl)-1-methyl-6-phenylcarbazole.

Molecular Properties

• Compound Name: 2-tert-butyl-9-(4-carbazol-9-yl-1-methylpyridin-1-ium-2-yl)-1-methyl-6-phenylcarbazole
• PubChem CID: 155769690
• Molecular Formula: C41H36N3+
• Molecular Weight: 570.76 g/mol
• Exact Mass: 570.29
• IUPAC Name: 2-tert-butyl-9-(4-carbazol-9-yl-1-methylpyridin-1-ium-2-yl)-1-methyl-6-phenylcarbazole
• SMILES: Cc1c(C(C)(C)C)ccc2c3cc(-c4ccccc4)ccc3n(-c3cc(-n4c5ccccc5c5ccccc54)cc[n+]3C)c12
• InChI: InChI=1S/C41H36N3/c1-27-35(41(2,3)4)21-20-33-34-25-29(28-13-7-6-8-14-28)19-22-38(34)44(40(27)33)39-26-30(23-24-42(39)5)43-36-17-11-9-15-31(36)32-16-10-12-18-37(32)43/h6-26H,1-5H3/q+1
• InChIKey: HDKYNGDRQMHSBD-UHFFFAOYSA-N
• XLogP: 9.98
• TPSA: 13.74 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.76
LogP ≤ 5	9.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-9-(4-carbazol-9-yl-1-methylpyridin-1-ium-2-yl)-1-methyl-6-phenylcarbazole?

The IUPAC name of 2-tert-butyl-9-(4-carbazol-9-yl-1-methylpyridin-1-ium-2-yl)-1-methyl-6-phenylcarbazole (CID 155769690) is 2-tert-butyl-9-(4-carbazol-9-yl-1-methylpyridin-1-ium-2-yl)-1-methyl-6-phenylcarbazole.

What is the SMILES notation for 2-tert-butyl-9-(4-carbazol-9-yl-1-methylpyridin-1-ium-2-yl)-1-methyl-6-phenylcarbazole?

The canonical SMILES for 2-tert-butyl-9-(4-carbazol-9-yl-1-methylpyridin-1-ium-2-yl)-1-methyl-6-phenylcarbazole is Cc1c(C(C)(C)C)ccc2c3cc(-c4ccccc4)ccc3n(-c3cc(-n4c5ccccc5c5ccccc54)cc[n+]3C)c12.

What is the InChIKey of 2-tert-butyl-9-(4-carbazol-9-yl-1-methylpyridin-1-ium-2-yl)-1-methyl-6-phenylcarbazole?

The InChIKey is HDKYNGDRQMHSBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36N3/c1-27-35(41(2,3)4)21-20-33-34-25-29(28-13-7-6-8-14-28)19-22-38(34)44(40(27)33)39-26-30(23-24-42(39)5)43-36-17-11-9-15-31(36)32-16-10-12-18-37(32)43/h6-26H,1-5H3/q+1.

What are the key properties of 2-tert-butyl-9-(4-carbazol-9-yl-1-methylpyridin-1-ium-2-yl)-1-methyl-6-phenylcarbazole?

2-tert-butyl-9-(4-carbazol-9-yl-1-methylpyridin-1-ium-2-yl)-1-methyl-6-phenylcarbazole has a molecular weight of 570.76 g/mol, XLogP of 9.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-9-(4-carbazol-9-yl-1-methylpyridin-1-ium-2-yl)-1-methyl-6-phenylcarbazole is sourced from PubChem (CID 155769690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).