2-[3-[3,5-ditert-butyl-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole

C47H52N4O — CID 153442729

About 2-[3-[3,5-ditert-butyl-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole

2-[3-[3,5-ditert-butyl-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole (PubChem CID 153442729) has the molecular formula C47H52N4O and a molecular weight of 688.96 g/mol. Its IUPAC name is 2-[3-[3,5-ditert-butyl-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-[3,5-ditert-butyl-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole
• PubChem CID: 153442729
• Molecular Formula: C47H52N4O
• Molecular Weight: 688.96 g/mol
• Exact Mass: 688.41
• IUPAC Name: 2-[3-[3,5-ditert-butyl-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole
• SMILES: Cc1ccnc(-n2c3ccccc3c3ccc(Oc4cc(C(C)C)cc(-n5nc(C(C)(C)C)c(-c6c(C)cc(C)cc6C)c5C(C)(C)C)c4)cc32)c1
• InChI: InChI=1S/C47H52N4O/c1-28(2)33-24-34(51-45(47(10,11)12)43(44(49-51)46(7,8)9)42-31(5)21-30(4)22-32(42)6)26-36(25-33)52-35-17-18-38-37-15-13-14-16-39(37)50(40(38)27-35)41-23-29(3)19-20-48-41/h13-28H,1-12H3
• InChIKey: HEPGBUNJFSFDGL-UHFFFAOYSA-N
• XLogP: 12.78
• TPSA: 44.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.96
LogP ≤ 5	12.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3,5-ditert-butyl-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole?

The IUPAC name of 2-[3-[3,5-ditert-butyl-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole (CID 153442729) is 2-[3-[3,5-ditert-butyl-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole.

What is the SMILES notation for 2-[3-[3,5-ditert-butyl-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole?

The canonical SMILES for 2-[3-[3,5-ditert-butyl-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole is Cc1ccnc(-n2c3ccccc3c3ccc(Oc4cc(C(C)C)cc(-n5nc(C(C)(C)C)c(-c6c(C)cc(C)cc6C)c5C(C)(C)C)c4)cc32)c1.

What is the InChIKey of 2-[3-[3,5-ditert-butyl-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole?

The InChIKey is HEPGBUNJFSFDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H52N4O/c1-28(2)33-24-34(51-45(47(10,11)12)43(44(49-51)46(7,8)9)42-31(5)21-30(4)22-32(42)6)26-36(25-33)52-35-17-18-38-37-15-13-14-16-39(37)50(40(38)27-35)41-23-29(3)19-20-48-41/h13-28H,1-12H3.

What are the key properties of 2-[3-[3,5-ditert-butyl-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole?

2-[3-[3,5-ditert-butyl-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole has a molecular weight of 688.96 g/mol, XLogP of 12.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3,5-ditert-butyl-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole is sourced from PubChem (CID 153442729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).