2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-6-hexyl-9-(4-pentyl-2-pyridinyl)carbazole

C45H48N4O — CID 153441368

About 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-6-hexyl-9-(4-pentyl-2-pyridinyl)carbazole

2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-6-hexyl-9-(4-pentyl-2-pyridinyl)carbazole (PubChem CID 153441368) has the molecular formula C45H48N4O and a molecular weight of 660.91 g/mol. Its IUPAC name is 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-6-hexyl-9-(4-pentyl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-6-hexyl-9-(4-pentyl-2-pyridinyl)carbazole
• PubChem CID: 153441368
• Molecular Formula: C45H48N4O
• Molecular Weight: 660.91 g/mol
• Exact Mass: 660.38
• IUPAC Name: 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-6-hexyl-9-(4-pentyl-2-pyridinyl)carbazole
• SMILES: CCCCCCc1ccc2c(c1)c1ccc(Oc3cccc(-n4nc(C)c(-c5ccccc5)c4C)c3)cc1n2-c1cc(CCCCC)ccn1
• InChI: InChI=1S/C45H48N4O/c1-5-7-9-12-17-34-22-25-42-41(28-34)40-24-23-39(31-43(40)48(42)44-29-35(26-27-46-44)16-11-8-6-2)50-38-21-15-20-37(30-38)49-33(4)45(32(3)47-49)36-18-13-10-14-19-36/h10,13-15,18-31H,5-9,11-12,16-17H2,1-4H3
• InChIKey: ANIIDDJESGWRGD-UHFFFAOYSA-N
• XLogP: 12.30
• TPSA: 44.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.91
LogP ≤ 5	12.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-6-hexyl-9-(4-pentyl-2-pyridinyl)carbazole?

The IUPAC name of 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-6-hexyl-9-(4-pentyl-2-pyridinyl)carbazole (CID 153441368) is 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-6-hexyl-9-(4-pentyl-2-pyridinyl)carbazole.

What is the SMILES notation for 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-6-hexyl-9-(4-pentyl-2-pyridinyl)carbazole?

The canonical SMILES for 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-6-hexyl-9-(4-pentyl-2-pyridinyl)carbazole is CCCCCCc1ccc2c(c1)c1ccc(Oc3cccc(-n4nc(C)c(-c5ccccc5)c4C)c3)cc1n2-c1cc(CCCCC)ccn1.

What is the InChIKey of 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-6-hexyl-9-(4-pentyl-2-pyridinyl)carbazole?

The InChIKey is ANIIDDJESGWRGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48N4O/c1-5-7-9-12-17-34-22-25-42-41(28-34)40-24-23-39(31-43(40)48(42)44-29-35(26-27-46-44)16-11-8-6-2)50-38-21-15-20-37(30-38)49-33(4)45(32(3)47-49)36-18-13-10-14-19-36/h10,13-15,18-31H,5-9,11-12,16-17H2,1-4H3.

What are the key properties of 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-6-hexyl-9-(4-pentyl-2-pyridinyl)carbazole?

2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-6-hexyl-9-(4-pentyl-2-pyridinyl)carbazole has a molecular weight of 660.91 g/mol, XLogP of 12.30, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-6-hexyl-9-(4-pentyl-2-pyridinyl)carbazole is sourced from PubChem (CID 153441368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).