4-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]-2-[(1-methylpyrazol-4-yl)methylamino]benzaldehyde

C31H23FN6O — CID 143871473

About 4-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]-2-[(1-methylpyrazol-4-yl)methylamino]benzaldehyde

4-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]-2-[(1-methylpyrazol-4-yl)methylamino]benzaldehyde (PubChem CID 143871473) has the molecular formula C31H23FN6O and a molecular weight of 514.56 g/mol. Its IUPAC name is 4-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]-2-[(1-methylpyrazol-4-yl)methylamino]benzaldehyde.

Molecular Properties

• Compound Name: 4-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]-2-[(1-methylpyrazol-4-yl)methylamino]benzaldehyde
• PubChem CID: 143871473
• Molecular Formula: C31H23FN6O
• Molecular Weight: 514.56 g/mol
• Exact Mass: 514.19
• IUPAC Name: 4-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]-2-[(1-methylpyrazol-4-yl)methylamino]benzaldehyde
• SMILES: Cn1cc(CNc2cc(-n3c4ccccc4c4c(-c5nc6ccc(F)cc6[nH]5)cccc43)ccc2C=O)cn1
• InChI: InChI=1S/C31H23FN6O/c1-37-17-19(16-34-37)15-33-26-14-22(11-9-20(26)18-39)38-28-7-3-2-5-23(28)30-24(6-4-8-29(30)38)31-35-25-12-10-21(32)13-27(25)36-31/h2-14,16-18,33H,15H2,1H3,(H,35,36)
• InChIKey: SBSKMWFWLXASMZ-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 80.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.56
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]-2-[(1-methylpyrazol-4-yl)methylamino]benzaldehyde?

The IUPAC name of 4-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]-2-[(1-methylpyrazol-4-yl)methylamino]benzaldehyde (CID 143871473) is 4-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]-2-[(1-methylpyrazol-4-yl)methylamino]benzaldehyde.

What is the SMILES notation for 4-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]-2-[(1-methylpyrazol-4-yl)methylamino]benzaldehyde?

The canonical SMILES for 4-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]-2-[(1-methylpyrazol-4-yl)methylamino]benzaldehyde is Cn1cc(CNc2cc(-n3c4ccccc4c4c(-c5nc6ccc(F)cc6[nH]5)cccc43)ccc2C=O)cn1.

What is the InChIKey of 4-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]-2-[(1-methylpyrazol-4-yl)methylamino]benzaldehyde?

The InChIKey is SBSKMWFWLXASMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23FN6O/c1-37-17-19(16-34-37)15-33-26-14-22(11-9-20(26)18-39)38-28-7-3-2-5-23(28)30-24(6-4-8-29(30)38)31-35-25-12-10-21(32)13-27(25)36-31/h2-14,16-18,33H,15H2,1H3,(H,35,36).

What are the key properties of 4-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]-2-[(1-methylpyrazol-4-yl)methylamino]benzaldehyde?

4-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]-2-[(1-methylpyrazol-4-yl)methylamino]benzaldehyde has a molecular weight of 514.56 g/mol, XLogP of 6.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]-2-[(1-methylpyrazol-4-yl)methylamino]benzaldehyde is sourced from PubChem (CID 143871473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).