2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-propan-2-ylphenoxy]-6-(5-methylhexyl)-9-(4-methyl-2-pyridinyl)carbazole

C45H48N4O — CID 153442032

About 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-propan-2-ylphenoxy]-6-(5-methylhexyl)-9-(4-methyl-2-pyridinyl)carbazole

2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-propan-2-ylphenoxy]-6-(5-methylhexyl)-9-(4-methyl-2-pyridinyl)carbazole (PubChem CID 153442032) has the molecular formula C45H48N4O and a molecular weight of 660.91 g/mol. Its IUPAC name is 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-propan-2-ylphenoxy]-6-(5-methylhexyl)-9-(4-methyl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-propan-2-ylphenoxy]-6-(5-methylhexyl)-9-(4-methyl-2-pyridinyl)carbazole
• PubChem CID: 153442032
• Molecular Formula: C45H48N4O
• Molecular Weight: 660.91 g/mol
• Exact Mass: 660.38
• IUPAC Name: 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-propan-2-ylphenoxy]-6-(5-methylhexyl)-9-(4-methyl-2-pyridinyl)carbazole
• SMILES: Cc1ccnc(-n2c3ccc(CCCCC(C)C)cc3c3ccc(Oc4cc(C(C)C)cc(-n5nc(C)c(-c6ccccc6)c5C)c4)cc32)c1
• InChI: InChI=1S/C45H48N4O/c1-29(2)13-11-12-14-34-17-20-42-41(24-34)40-19-18-38(28-43(40)48(42)44-23-31(5)21-22-46-44)50-39-26-36(30(3)4)25-37(27-39)49-33(7)45(32(6)47-49)35-15-9-8-10-16-35/h8-10,15-30H,11-14H2,1-7H3
• InChIKey: ZAXALLMOSHMEDM-UHFFFAOYSA-N
• XLogP: 12.24
• TPSA: 44.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.91
LogP ≤ 5	12.24
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-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-propan-2-ylphenoxy]-6-(5-methylhexyl)-9-(4-methyl-2-pyridinyl)carbazole?

The IUPAC name of 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-propan-2-ylphenoxy]-6-(5-methylhexyl)-9-(4-methyl-2-pyridinyl)carbazole (CID 153442032) is 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-propan-2-ylphenoxy]-6-(5-methylhexyl)-9-(4-methyl-2-pyridinyl)carbazole.

What is the SMILES notation for 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-propan-2-ylphenoxy]-6-(5-methylhexyl)-9-(4-methyl-2-pyridinyl)carbazole?

The canonical SMILES for 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-propan-2-ylphenoxy]-6-(5-methylhexyl)-9-(4-methyl-2-pyridinyl)carbazole is Cc1ccnc(-n2c3ccc(CCCCC(C)C)cc3c3ccc(Oc4cc(C(C)C)cc(-n5nc(C)c(-c6ccccc6)c5C)c4)cc32)c1.

What is the InChIKey of 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-propan-2-ylphenoxy]-6-(5-methylhexyl)-9-(4-methyl-2-pyridinyl)carbazole?

The InChIKey is ZAXALLMOSHMEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48N4O/c1-29(2)13-11-12-14-34-17-20-42-41(24-34)40-19-18-38(28-43(40)48(42)44-23-31(5)21-22-46-44)50-39-26-36(30(3)4)25-37(27-39)49-33(7)45(32(6)47-49)35-15-9-8-10-16-35/h8-10,15-30H,11-14H2,1-7H3.

What are the key properties of 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-propan-2-ylphenoxy]-6-(5-methylhexyl)-9-(4-methyl-2-pyridinyl)carbazole?

2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-propan-2-ylphenoxy]-6-(5-methylhexyl)-9-(4-methyl-2-pyridinyl)carbazole has a molecular weight of 660.91 g/mol, XLogP of 12.24, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-propan-2-ylphenoxy]-6-(5-methylhexyl)-9-(4-methyl-2-pyridinyl)carbazole is sourced from PubChem (CID 153442032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).