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

C47H52N4O — CID 153441678

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

9-(4-tert-butyl-2-pyridinyl)-2-[3-(3,5-diethyl-4-phenylpyrazol-1-yl)phenoxy]-6-(5-methylhexyl)carbazole (PubChem CID 153441678) has the molecular formula C47H52N4O and a molecular weight of 688.96 g/mol. Its IUPAC name is 9-(4-tert-butyl-2-pyridinyl)-2-[3-(3,5-diethyl-4-phenylpyrazol-1-yl)phenoxy]-6-(5-methylhexyl)carbazole.

Molecular Properties

• Compound Name: 9-(4-tert-butyl-2-pyridinyl)-2-[3-(3,5-diethyl-4-phenylpyrazol-1-yl)phenoxy]-6-(5-methylhexyl)carbazole
• PubChem CID: 153441678
• Molecular Formula: C47H52N4O
• Molecular Weight: 688.96 g/mol
• Exact Mass: 688.41
• IUPAC Name: 9-(4-tert-butyl-2-pyridinyl)-2-[3-(3,5-diethyl-4-phenylpyrazol-1-yl)phenoxy]-6-(5-methylhexyl)carbazole
• SMILES: CCc1nn(-c2cccc(Oc3ccc4c5cc(CCCCC(C)C)ccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)c2)c(CC)c1-c1ccccc1
• InChI: InChI=1S/C47H52N4O/c1-8-41-46(34-18-11-10-12-19-34)42(9-2)51(49-41)36-20-15-21-37(30-36)52-38-23-24-39-40-28-33(17-14-13-16-32(3)4)22-25-43(40)50(44(39)31-38)45-29-35(26-27-48-45)47(5,6)7/h10-12,15,18-32H,8-9,13-14,16-17H2,1-7H3
• InChIKey: XWVZLOFJFMXTAK-UHFFFAOYSA-N
• XLogP: 12.61
• TPSA: 44.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.96
LogP ≤ 5	12.61
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-tert-butyl-2-pyridinyl)-2-[3-(3,5-diethyl-4-phenylpyrazol-1-yl)phenoxy]-6-(5-methylhexyl)carbazole?

The IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-2-[3-(3,5-diethyl-4-phenylpyrazol-1-yl)phenoxy]-6-(5-methylhexyl)carbazole (CID 153441678) is 9-(4-tert-butyl-2-pyridinyl)-2-[3-(3,5-diethyl-4-phenylpyrazol-1-yl)phenoxy]-6-(5-methylhexyl)carbazole.

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

The canonical SMILES for 9-(4-tert-butyl-2-pyridinyl)-2-[3-(3,5-diethyl-4-phenylpyrazol-1-yl)phenoxy]-6-(5-methylhexyl)carbazole is CCc1nn(-c2cccc(Oc3ccc4c5cc(CCCCC(C)C)ccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)c2)c(CC)c1-c1ccccc1.

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

The InChIKey is XWVZLOFJFMXTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H52N4O/c1-8-41-46(34-18-11-10-12-19-34)42(9-2)51(49-41)36-20-15-21-37(30-36)52-38-23-24-39-40-28-33(17-14-13-16-32(3)4)22-25-43(40)50(44(39)31-38)45-29-35(26-27-48-45)47(5,6)7/h10-12,15,18-32H,8-9,13-14,16-17H2,1-7H3.

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

9-(4-tert-butyl-2-pyridinyl)-2-[3-(3,5-diethyl-4-phenylpyrazol-1-yl)phenoxy]-6-(5-methylhexyl)carbazole has a molecular weight of 688.96 g/mol, XLogP of 12.61, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-tert-butyl-2-pyridinyl)-2-[3-(3,5-diethyl-4-phenylpyrazol-1-yl)phenoxy]-6-(5-methylhexyl)carbazole is sourced from PubChem (CID 153441678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).