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

C44H46N4O — CID 153441094

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

9-(4-butyl-2-pyridinyl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-6-hexylcarbazole (PubChem CID 153441094) has the molecular formula C44H46N4O and a molecular weight of 646.88 g/mol. Its IUPAC name is 9-(4-butyl-2-pyridinyl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-6-hexylcarbazole.

Molecular Properties

• Compound Name: 9-(4-butyl-2-pyridinyl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-6-hexylcarbazole
• PubChem CID: 153441094
• Molecular Formula: C44H46N4O
• Molecular Weight: 646.88 g/mol
• Exact Mass: 646.37
• IUPAC Name: 9-(4-butyl-2-pyridinyl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-6-hexylcarbazole
• SMILES: CCCCCCc1ccc2c(c1)c1ccc(Oc3cccc(-n4nc(C)c(-c5ccccc5)c4C)c3)cc1n2-c1cc(CCCC)ccn1
• InChI: InChI=1S/C44H46N4O/c1-5-7-9-11-16-33-21-24-41-40(27-33)39-23-22-38(30-42(39)47(41)43-28-34(15-8-6-2)25-26-45-43)49-37-20-14-19-36(29-37)48-32(4)44(31(3)46-48)35-17-12-10-13-18-35/h10,12-14,17-30H,5-9,11,15-16H2,1-4H3
• InChIKey: SLMQIQPORYXQKA-UHFFFAOYSA-N
• XLogP: 11.91
• TPSA: 44.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.88
LogP ≤ 5	11.91
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 9-(4-butyl-2-pyridinyl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-6-hexylcarbazole?

The IUPAC name of 9-(4-butyl-2-pyridinyl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-6-hexylcarbazole (CID 153441094) is 9-(4-butyl-2-pyridinyl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-6-hexylcarbazole.

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

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

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

The InChIKey is SLMQIQPORYXQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46N4O/c1-5-7-9-11-16-33-21-24-41-40(27-33)39-23-22-38(30-42(39)47(41)43-28-34(15-8-6-2)25-26-45-43)49-37-20-14-19-36(29-37)48-32(4)44(31(3)46-48)35-17-12-10-13-18-35/h10,12-14,17-30H,5-9,11,15-16H2,1-4H3.

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

9-(4-butyl-2-pyridinyl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-6-hexylcarbazole has a molecular weight of 646.88 g/mol, XLogP of 11.91, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-butyl-2-pyridinyl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-6-hexylcarbazole is sourced from PubChem (CID 153441094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).