2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(2,2-dimethylpropyl)phenoxy]-9-(4-methyl-2-pyridinyl)-6-(3,4,4-trimethylpentan-2-yl)carbazole

C48H54N4O — CID 153441236

About 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(2,2-dimethylpropyl)phenoxy]-9-(4-methyl-2-pyridinyl)-6-(3,4,4-trimethylpentan-2-yl)carbazole

2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(2,2-dimethylpropyl)phenoxy]-9-(4-methyl-2-pyridinyl)-6-(3,4,4-trimethylpentan-2-yl)carbazole (PubChem CID 153441236) has the molecular formula C48H54N4O and a molecular weight of 702.99 g/mol. Its IUPAC name is 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(2,2-dimethylpropyl)phenoxy]-9-(4-methyl-2-pyridinyl)-6-(3,4,4-trimethylpentan-2-yl)carbazole.

Molecular Properties

• Compound Name: 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(2,2-dimethylpropyl)phenoxy]-9-(4-methyl-2-pyridinyl)-6-(3,4,4-trimethylpentan-2-yl)carbazole
• PubChem CID: 153441236
• Molecular Formula: C48H54N4O
• Molecular Weight: 702.99 g/mol
• Exact Mass: 702.43
• IUPAC Name: 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(2,2-dimethylpropyl)phenoxy]-9-(4-methyl-2-pyridinyl)-6-(3,4,4-trimethylpentan-2-yl)carbazole
• SMILES: Cc1ccnc(-n2c3ccc(C(C)C(C)C(C)(C)C)cc3c3ccc(Oc4cc(CC(C)(C)C)cc(-n5nc(C)c(-c6ccccc6)c5C)c4)cc32)c1
• InChI: InChI=1S/C48H54N4O/c1-30-21-22-49-45(23-30)51-43-20-17-37(31(2)32(3)48(9,10)11)26-42(43)41-19-18-39(28-44(41)51)53-40-25-35(29-47(6,7)8)24-38(27-40)52-34(5)46(33(4)50-52)36-15-13-12-14-16-36/h12-28,31-32H,29H2,1-11H3
• InChIKey: HVYJDZOJQYFUTC-UHFFFAOYSA-N
• XLogP: 13.12
• TPSA: 44.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.99
LogP ≤ 5	13.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(2,2-dimethylpropyl)phenoxy]-9-(4-methyl-2-pyridinyl)-6-(3,4,4-trimethylpentan-2-yl)carbazole?

The IUPAC name of 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(2,2-dimethylpropyl)phenoxy]-9-(4-methyl-2-pyridinyl)-6-(3,4,4-trimethylpentan-2-yl)carbazole (CID 153441236) is 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(2,2-dimethylpropyl)phenoxy]-9-(4-methyl-2-pyridinyl)-6-(3,4,4-trimethylpentan-2-yl)carbazole.

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

The canonical SMILES for 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(2,2-dimethylpropyl)phenoxy]-9-(4-methyl-2-pyridinyl)-6-(3,4,4-trimethylpentan-2-yl)carbazole is Cc1ccnc(-n2c3ccc(C(C)C(C)C(C)(C)C)cc3c3ccc(Oc4cc(CC(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-(2,2-dimethylpropyl)phenoxy]-9-(4-methyl-2-pyridinyl)-6-(3,4,4-trimethylpentan-2-yl)carbazole?

The InChIKey is HVYJDZOJQYFUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H54N4O/c1-30-21-22-49-45(23-30)51-43-20-17-37(31(2)32(3)48(9,10)11)26-42(43)41-19-18-39(28-44(41)51)53-40-25-35(29-47(6,7)8)24-38(27-40)52-34(5)46(33(4)50-52)36-15-13-12-14-16-36/h12-28,31-32H,29H2,1-11H3.

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

2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(2,2-dimethylpropyl)phenoxy]-9-(4-methyl-2-pyridinyl)-6-(3,4,4-trimethylpentan-2-yl)carbazole has a molecular weight of 702.99 g/mol, XLogP of 13.12, 8 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-(2,2-dimethylpropyl)phenoxy]-9-(4-methyl-2-pyridinyl)-6-(3,4,4-trimethylpentan-2-yl)carbazole is sourced from PubChem (CID 153441236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).