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

C38H34N4O — CID 153442220

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

6-butyl-9-(4-deuterio-2-pyridinyl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]carbazole (PubChem CID 153442220) has the molecular formula C38H34N4O and a molecular weight of 563.72 g/mol. Its IUPAC name is 6-butyl-9-(4-deuterio-2-pyridinyl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]carbazole.

Molecular Properties

• Compound Name: 6-butyl-9-(4-deuterio-2-pyridinyl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]carbazole
• PubChem CID: 153442220
• Molecular Formula: C38H34N4O
• Molecular Weight: 563.72 g/mol
• Exact Mass: 563.28
• IUPAC Name: 6-butyl-9-(4-deuterio-2-pyridinyl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]carbazole
• SMILES: [2H]c1ccnc(-n2c3ccc(CCCC)cc3c3ccc(Oc4cccc(-n5nc(C)c(-c6ccccc6)c5C)c4)cc32)c1
• InChI: InChI=1S/C38H34N4O/c1-4-5-12-28-18-21-35-34(23-28)33-20-19-32(25-36(33)41(35)37-17-9-10-22-39-37)43-31-16-11-15-30(24-31)42-27(3)38(26(2)40-42)29-13-7-6-8-14-29/h6-11,13-25H,4-5,12H2,1-3H3/i9D
• InChIKey: YNFYNALPYPYGBC-QOWOAITPSA-N
• XLogP: 9.78
• TPSA: 44.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.72
LogP ≤ 5	9.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 6-butyl-9-(4-deuterio-2-pyridinyl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]carbazole (CID 153442220) is 6-butyl-9-(4-deuterio-2-pyridinyl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]carbazole.

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

The canonical SMILES for 6-butyl-9-(4-deuterio-2-pyridinyl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]carbazole is [2H]c1ccnc(-n2c3ccc(CCCC)cc3c3ccc(Oc4cccc(-n5nc(C)c(-c6ccccc6)c5C)c4)cc32)c1.

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

The InChIKey is YNFYNALPYPYGBC-QOWOAITPSA-N. The full InChI is InChI=1S/C38H34N4O/c1-4-5-12-28-18-21-35-34(23-28)33-20-19-32(25-36(33)41(35)37-17-9-10-22-39-37)43-31-16-11-15-30(24-31)42-27(3)38(26(2)40-42)29-13-7-6-8-14-29/h6-11,13-25H,4-5,12H2,1-3H3/i9D.

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

6-butyl-9-(4-deuterio-2-pyridinyl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]carbazole has a molecular weight of 563.72 g/mol, XLogP of 9.78, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-butyl-9-(4-deuterio-2-pyridinyl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]carbazole is sourced from PubChem (CID 153442220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).