9-[8-[4-(5H-imidazo[2,1-a]isoindol-4-ium-1-yl)-3,5-dimethylphenyl]dibenzofuran-2-yl]carbazole

C42H30N3O+ — CID 58113484

About 9-[8-[4-(5H-imidazo[2,1-a]isoindol-4-ium-1-yl)-3,5-dimethylphenyl]dibenzofuran-2-yl]carbazole

9-[8-[4-(5H-imidazo[2,1-a]isoindol-4-ium-1-yl)-3,5-dimethylphenyl]dibenzofuran-2-yl]carbazole (PubChem CID 58113484) has the molecular formula C42H30N3O+ and a molecular weight of 592.72 g/mol. Its IUPAC name is 9-[8-[4-(5H-imidazo[2,1-a]isoindol-4-ium-1-yl)-3,5-dimethylphenyl]dibenzofuran-2-yl]carbazole.

Molecular Properties

• Compound Name: 9-[8-[4-(5H-imidazo[2,1-a]isoindol-4-ium-1-yl)-3,5-dimethylphenyl]dibenzofuran-2-yl]carbazole
• PubChem CID: 58113484
• Molecular Formula: C42H30N3O+
• Molecular Weight: 592.72 g/mol
• Exact Mass: 592.24
• IUPAC Name: 9-[8-[4-(5H-imidazo[2,1-a]isoindol-4-ium-1-yl)-3,5-dimethylphenyl]dibenzofuran-2-yl]carbazole
• SMILES: Cc1cc(-c2ccc3oc4ccc(-n5c6ccccc6c6ccccc65)cc4c3c2)cc(C)c1-n1cc[n+]2c1-c1ccccc1C2
• InChI: InChI=1S/C42H30N3O/c1-26-21-30(22-27(2)41(26)44-20-19-43-25-29-9-3-4-10-32(29)42(43)44)28-15-17-39-35(23-28)36-24-31(16-18-40(36)46-39)45-37-13-7-5-11-33(37)34-12-6-8-14-38(34)45/h3-24H,25H2,1-2H3/q+1
• InChIKey: WKZDDEISBKJGJY-UHFFFAOYSA-N
• XLogP: 10.07
• TPSA: 26.88 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.72
LogP ≤ 5	10.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[8-[4-(5H-imidazo[2,1-a]isoindol-4-ium-1-yl)-3,5-dimethylphenyl]dibenzofuran-2-yl]carbazole?

The IUPAC name of 9-[8-[4-(5H-imidazo[2,1-a]isoindol-4-ium-1-yl)-3,5-dimethylphenyl]dibenzofuran-2-yl]carbazole (CID 58113484) is 9-[8-[4-(5H-imidazo[2,1-a]isoindol-4-ium-1-yl)-3,5-dimethylphenyl]dibenzofuran-2-yl]carbazole.

What is the SMILES notation for 9-[8-[4-(5H-imidazo[2,1-a]isoindol-4-ium-1-yl)-3,5-dimethylphenyl]dibenzofuran-2-yl]carbazole?

The canonical SMILES for 9-[8-[4-(5H-imidazo[2,1-a]isoindol-4-ium-1-yl)-3,5-dimethylphenyl]dibenzofuran-2-yl]carbazole is Cc1cc(-c2ccc3oc4ccc(-n5c6ccccc6c6ccccc65)cc4c3c2)cc(C)c1-n1cc[n+]2c1-c1ccccc1C2.

What is the InChIKey of 9-[8-[4-(5H-imidazo[2,1-a]isoindol-4-ium-1-yl)-3,5-dimethylphenyl]dibenzofuran-2-yl]carbazole?

The InChIKey is WKZDDEISBKJGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30N3O/c1-26-21-30(22-27(2)41(26)44-20-19-43-25-29-9-3-4-10-32(29)42(43)44)28-15-17-39-35(23-28)36-24-31(16-18-40(36)46-39)45-37-13-7-5-11-33(37)34-12-6-8-14-38(34)45/h3-24H,25H2,1-2H3/q+1.

What are the key properties of 9-[8-[4-(5H-imidazo[2,1-a]isoindol-4-ium-1-yl)-3,5-dimethylphenyl]dibenzofuran-2-yl]carbazole?

9-[8-[4-(5H-imidazo[2,1-a]isoindol-4-ium-1-yl)-3,5-dimethylphenyl]dibenzofuran-2-yl]carbazole has a molecular weight of 592.72 g/mol, XLogP of 10.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[8-[4-(5H-imidazo[2,1-a]isoindol-4-ium-1-yl)-3,5-dimethylphenyl]dibenzofuran-2-yl]carbazole is sourced from PubChem (CID 58113484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).