5-[3-(1,4-diphenyl-1,3-diazet-1-ium-2-yl)phenyl]-11,11-dimethylindeno[1,2-b]carbazole

C41H30N3+ — CID 144943069

About 5-[3-(1,4-diphenyl-1,3-diazet-1-ium-2-yl)phenyl]-11,11-dimethylindeno[1,2-b]carbazole

5-[3-(1,4-diphenyl-1,3-diazet-1-ium-2-yl)phenyl]-11,11-dimethylindeno[1,2-b]carbazole (PubChem CID 144943069) has the molecular formula C41H30N3+ and a molecular weight of 564.71 g/mol. Its IUPAC name is 5-[3-(1,4-diphenyl-1,3-diazet-1-ium-2-yl)phenyl]-11,11-dimethylindeno[1,2-b]carbazole.

Molecular Properties

• Compound Name: 5-[3-(1,4-diphenyl-1,3-diazet-1-ium-2-yl)phenyl]-11,11-dimethylindeno[1,2-b]carbazole
• PubChem CID: 144943069
• Molecular Formula: C41H30N3+
• Molecular Weight: 564.71 g/mol
• Exact Mass: 564.24
• IUPAC Name: 5-[3-(1,4-diphenyl-1,3-diazet-1-ium-2-yl)phenyl]-11,11-dimethylindeno[1,2-b]carbazole
• SMILES: CC1(C)c2ccccc2-c2cc3c(cc21)c1ccccc1n3-c1cccc(C2=[N+](c3ccccc3)C(c3ccccc3)=N2)c1
• InChI: InChI=1S/C41H30N3/c1-41(2)35-22-11-9-20-31(35)33-26-38-34(25-36(33)41)32-21-10-12-23-37(32)43(38)30-19-13-16-28(24-30)40-42-39(27-14-5-3-6-15-27)44(40)29-17-7-4-8-18-29/h3-26H,1-2H3/q+1
• InChIKey: LAIUYYQRGYOFPB-UHFFFAOYSA-N
• XLogP: 9.64
• TPSA: 20.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.71
LogP ≤ 5	9.64
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 5-[3-(1,4-diphenyl-1,3-diazet-1-ium-2-yl)phenyl]-11,11-dimethylindeno[1,2-b]carbazole?

The IUPAC name of 5-[3-(1,4-diphenyl-1,3-diazet-1-ium-2-yl)phenyl]-11,11-dimethylindeno[1,2-b]carbazole (CID 144943069) is 5-[3-(1,4-diphenyl-1,3-diazet-1-ium-2-yl)phenyl]-11,11-dimethylindeno[1,2-b]carbazole.

What is the SMILES notation for 5-[3-(1,4-diphenyl-1,3-diazet-1-ium-2-yl)phenyl]-11,11-dimethylindeno[1,2-b]carbazole?

The canonical SMILES for 5-[3-(1,4-diphenyl-1,3-diazet-1-ium-2-yl)phenyl]-11,11-dimethylindeno[1,2-b]carbazole is CC1(C)c2ccccc2-c2cc3c(cc21)c1ccccc1n3-c1cccc(C2=[N+](c3ccccc3)C(c3ccccc3)=N2)c1.

What is the InChIKey of 5-[3-(1,4-diphenyl-1,3-diazet-1-ium-2-yl)phenyl]-11,11-dimethylindeno[1,2-b]carbazole?

The InChIKey is LAIUYYQRGYOFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H30N3/c1-41(2)35-22-11-9-20-31(35)33-26-38-34(25-36(33)41)32-21-10-12-23-37(32)43(38)30-19-13-16-28(24-30)40-42-39(27-14-5-3-6-15-27)44(40)29-17-7-4-8-18-29/h3-26H,1-2H3/q+1.

What are the key properties of 5-[3-(1,4-diphenyl-1,3-diazet-1-ium-2-yl)phenyl]-11,11-dimethylindeno[1,2-b]carbazole?

5-[3-(1,4-diphenyl-1,3-diazet-1-ium-2-yl)phenyl]-11,11-dimethylindeno[1,2-b]carbazole has a molecular weight of 564.71 g/mol, XLogP of 9.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(1,4-diphenyl-1,3-diazet-1-ium-2-yl)phenyl]-11,11-dimethylindeno[1,2-b]carbazole is sourced from PubChem (CID 144943069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).