2-[3-tert-butyl-5-(3,5-diethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(5,5-dimethylhexyl)carbazole

C52H62N4O — CID 153442270

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

2-[3-tert-butyl-5-(3,5-diethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(5,5-dimethylhexyl)carbazole (PubChem CID 153442270) has the molecular formula C52H62N4O and a molecular weight of 759.09 g/mol. Its IUPAC name is 2-[3-tert-butyl-5-(3,5-diethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(5,5-dimethylhexyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-tert-butyl-5-(3,5-diethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(5,5-dimethylhexyl)carbazole
• PubChem CID: 153442270
• Molecular Formula: C52H62N4O
• Molecular Weight: 759.09 g/mol
• Exact Mass: 758.49
• IUPAC Name: 2-[3-tert-butyl-5-(3,5-diethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(5,5-dimethylhexyl)carbazole
• SMILES: CCc1nn(-c2cc(Oc3ccc4c5cc(CCCCC(C)(C)C)ccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)cc(C(C)(C)C)c2)c(CC)c1-c1ccccc1
• InChI: InChI=1S/C52H62N4O/c1-12-44-49(36-20-15-14-16-21-36)45(13-2)56(54-44)39-30-38(52(9,10)11)31-41(33-39)57-40-23-24-42-43-29-35(19-17-18-27-50(3,4)5)22-25-46(43)55(47(42)34-40)48-32-37(26-28-53-48)51(6,7)8/h14-16,20-26,28-34H,12-13,17-19,27H2,1-11H3
• InChIKey: CLFYYLUFSXUPMS-UHFFFAOYSA-N
• XLogP: 14.30
• TPSA: 44.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.09
LogP ≤ 5	14.30
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-tert-butyl-5-(3,5-diethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(5,5-dimethylhexyl)carbazole?

The IUPAC name of 2-[3-tert-butyl-5-(3,5-diethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(5,5-dimethylhexyl)carbazole (CID 153442270) is 2-[3-tert-butyl-5-(3,5-diethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(5,5-dimethylhexyl)carbazole.

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

The canonical SMILES for 2-[3-tert-butyl-5-(3,5-diethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(5,5-dimethylhexyl)carbazole is CCc1nn(-c2cc(Oc3ccc4c5cc(CCCCC(C)(C)C)ccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)cc(C(C)(C)C)c2)c(CC)c1-c1ccccc1.

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

The InChIKey is CLFYYLUFSXUPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H62N4O/c1-12-44-49(36-20-15-14-16-21-36)45(13-2)56(54-44)39-30-38(52(9,10)11)31-41(33-39)57-40-23-24-42-43-29-35(19-17-18-27-50(3,4)5)22-25-46(43)55(47(42)34-40)48-32-37(26-28-53-48)51(6,7)8/h14-16,20-26,28-34H,12-13,17-19,27H2,1-11H3.

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

2-[3-tert-butyl-5-(3,5-diethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(5,5-dimethylhexyl)carbazole has a molecular weight of 759.09 g/mol, XLogP of 14.30, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-tert-butyl-5-(3,5-diethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(5,5-dimethylhexyl)carbazole is sourced from PubChem (CID 153442270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).