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

C50H58N4O — CID 153441036

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

9-(4-tert-butyl-2-pyridinyl)-6-(5,5-dimethylhexyl)-2-[3-(4-phenyl-3,5-dipropylpyrazol-1-yl)phenoxy]carbazole (PubChem CID 153441036) has the molecular formula C50H58N4O and a molecular weight of 731.04 g/mol. Its IUPAC name is 9-(4-tert-butyl-2-pyridinyl)-6-(5,5-dimethylhexyl)-2-[3-(4-phenyl-3,5-dipropylpyrazol-1-yl)phenoxy]carbazole.

Molecular Properties

• Compound Name: 9-(4-tert-butyl-2-pyridinyl)-6-(5,5-dimethylhexyl)-2-[3-(4-phenyl-3,5-dipropylpyrazol-1-yl)phenoxy]carbazole
• PubChem CID: 153441036
• Molecular Formula: C50H58N4O
• Molecular Weight: 731.04 g/mol
• Exact Mass: 730.46
• IUPAC Name: 9-(4-tert-butyl-2-pyridinyl)-6-(5,5-dimethylhexyl)-2-[3-(4-phenyl-3,5-dipropylpyrazol-1-yl)phenoxy]carbazole
• SMILES: CCCc1nn(-c2cccc(Oc3ccc4c5cc(CCCCC(C)(C)C)ccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)c2)c(CCC)c1-c1ccccc1
• InChI: InChI=1S/C50H58N4O/c1-9-17-43-48(36-20-12-11-13-21-36)45(18-10-2)54(52-43)38-22-16-23-39(33-38)55-40-25-26-41-42-31-35(19-14-15-29-49(3,4)5)24-27-44(42)53(46(41)34-40)47-32-37(28-30-51-47)50(6,7)8/h11-13,16,20-28,30-34H,9-10,14-15,17-19,29H2,1-8H3
• InChIKey: WTLLOOXHHWVNIV-UHFFFAOYSA-N
• XLogP: 13.79
• TPSA: 44.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.04
LogP ≤ 5	13.79
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)-6-(5,5-dimethylhexyl)-2-[3-(4-phenyl-3,5-dipropylpyrazol-1-yl)phenoxy]carbazole?

The IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-6-(5,5-dimethylhexyl)-2-[3-(4-phenyl-3,5-dipropylpyrazol-1-yl)phenoxy]carbazole (CID 153441036) is 9-(4-tert-butyl-2-pyridinyl)-6-(5,5-dimethylhexyl)-2-[3-(4-phenyl-3,5-dipropylpyrazol-1-yl)phenoxy]carbazole.

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

The canonical SMILES for 9-(4-tert-butyl-2-pyridinyl)-6-(5,5-dimethylhexyl)-2-[3-(4-phenyl-3,5-dipropylpyrazol-1-yl)phenoxy]carbazole is CCCc1nn(-c2cccc(Oc3ccc4c5cc(CCCCC(C)(C)C)ccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)c2)c(CCC)c1-c1ccccc1.

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

The InChIKey is WTLLOOXHHWVNIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H58N4O/c1-9-17-43-48(36-20-12-11-13-21-36)45(18-10-2)54(52-43)38-22-16-23-39(33-38)55-40-25-26-41-42-31-35(19-14-15-29-49(3,4)5)24-27-44(42)53(46(41)34-40)47-32-37(28-30-51-47)50(6,7)8/h11-13,16,20-28,30-34H,9-10,14-15,17-19,29H2,1-8H3.

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

9-(4-tert-butyl-2-pyridinyl)-6-(5,5-dimethylhexyl)-2-[3-(4-phenyl-3,5-dipropylpyrazol-1-yl)phenoxy]carbazole has a molecular weight of 731.04 g/mol, XLogP of 13.79, 13 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)-6-(5,5-dimethylhexyl)-2-[3-(4-phenyl-3,5-dipropylpyrazol-1-yl)phenoxy]carbazole is sourced from PubChem (CID 153441036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).