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

C39H36N4O — CID 153441140

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

6-deuterio-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-pentyl-2-pyridinyl)carbazole (PubChem CID 153441140) has the molecular formula C39H36N4O and a molecular weight of 577.75 g/mol. Its IUPAC name is 6-deuterio-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-pentyl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 6-deuterio-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-pentyl-2-pyridinyl)carbazole
• PubChem CID: 153441140
• Molecular Formula: C39H36N4O
• Molecular Weight: 577.75 g/mol
• Exact Mass: 577.30
• IUPAC Name: 6-deuterio-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-pentyl-2-pyridinyl)carbazole
• SMILES: [2H]c1ccc2c(c1)c1ccc(Oc3cccc(-n4nc(C)c(-c5ccccc5)c4C)c3)cc1n2-c1cc(CCCCC)ccn1
• InChI: InChI=1S/C39H36N4O/c1-4-5-7-13-29-22-23-40-38(24-29)42-36-19-11-10-18-34(36)35-21-20-33(26-37(35)42)44-32-17-12-16-31(25-32)43-28(3)39(27(2)41-43)30-14-8-6-9-15-30/h6,8-12,14-26H,4-5,7,13H2,1-3H3/i10D
• InChIKey: RHKMDYZSXGFACC-MMIHMFRQSA-N
• XLogP: 10.17
• TPSA: 44.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.75
LogP ≤ 5	10.17
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 6-deuterio-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-pentyl-2-pyridinyl)carbazole?

The IUPAC name of 6-deuterio-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-pentyl-2-pyridinyl)carbazole (CID 153441140) is 6-deuterio-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-pentyl-2-pyridinyl)carbazole.

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

The canonical SMILES for 6-deuterio-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-pentyl-2-pyridinyl)carbazole is [2H]c1ccc2c(c1)c1ccc(Oc3cccc(-n4nc(C)c(-c5ccccc5)c4C)c3)cc1n2-c1cc(CCCCC)ccn1.

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

The InChIKey is RHKMDYZSXGFACC-MMIHMFRQSA-N. The full InChI is InChI=1S/C39H36N4O/c1-4-5-7-13-29-22-23-40-38(24-29)42-36-19-11-10-18-34(36)35-21-20-33(26-37(35)42)44-32-17-12-16-31(25-32)43-28(3)39(27(2)41-43)30-14-8-6-9-15-30/h6,8-12,14-26H,4-5,7,13H2,1-3H3/i10D.

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

6-deuterio-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-pentyl-2-pyridinyl)carbazole has a molecular weight of 577.75 g/mol, XLogP of 10.17, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-deuterio-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-pentyl-2-pyridinyl)carbazole is sourced from PubChem (CID 153441140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).