2-[3-tert-butyl-5-[4-(2,6-dimethylphenyl)-3-methyl-5-(3-methylbutyl)pyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole

C47H52N4O — CID 153417361

About 2-[3-tert-butyl-5-[4-(2,6-dimethylphenyl)-3-methyl-5-(3-methylbutyl)pyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole

2-[3-tert-butyl-5-[4-(2,6-dimethylphenyl)-3-methyl-5-(3-methylbutyl)pyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole (PubChem CID 153417361) has the molecular formula C47H52N4O and a molecular weight of 688.96 g/mol. Its IUPAC name is 2-[3-tert-butyl-5-[4-(2,6-dimethylphenyl)-3-methyl-5-(3-methylbutyl)pyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-tert-butyl-5-[4-(2,6-dimethylphenyl)-3-methyl-5-(3-methylbutyl)pyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole
• PubChem CID: 153417361
• Molecular Formula: C47H52N4O
• Molecular Weight: 688.96 g/mol
• Exact Mass: 688.41
• IUPAC Name: 2-[3-tert-butyl-5-[4-(2,6-dimethylphenyl)-3-methyl-5-(3-methylbutyl)pyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole
• SMILES: Cc1cccc(C)c1-c1c(C)nn(-c2cc(Oc3ccc4c5ccccc5n(-c5cc(C(C)C)ccn5)c4c3)cc(C(C)(C)C)c2)c1CCC(C)C
• InChI: InChI=1S/C47H52N4O/c1-29(2)18-21-42-46(45-31(5)14-13-15-32(45)6)33(7)49-51(42)36-25-35(47(8,9)10)26-38(27-36)52-37-19-20-40-39-16-11-12-17-41(39)50(43(40)28-37)44-24-34(30(3)4)22-23-48-44/h11-17,19-20,22-30H,18,21H2,1-10H3
• InChIKey: CWGHSAIYDSCLOZ-UHFFFAOYSA-N
• XLogP: 12.76
• TPSA: 44.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.96
LogP ≤ 5	12.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-tert-butyl-5-[4-(2,6-dimethylphenyl)-3-methyl-5-(3-methylbutyl)pyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole?

The IUPAC name of 2-[3-tert-butyl-5-[4-(2,6-dimethylphenyl)-3-methyl-5-(3-methylbutyl)pyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole (CID 153417361) is 2-[3-tert-butyl-5-[4-(2,6-dimethylphenyl)-3-methyl-5-(3-methylbutyl)pyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole.

What is the SMILES notation for 2-[3-tert-butyl-5-[4-(2,6-dimethylphenyl)-3-methyl-5-(3-methylbutyl)pyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole?

The canonical SMILES for 2-[3-tert-butyl-5-[4-(2,6-dimethylphenyl)-3-methyl-5-(3-methylbutyl)pyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole is Cc1cccc(C)c1-c1c(C)nn(-c2cc(Oc3ccc4c5ccccc5n(-c5cc(C(C)C)ccn5)c4c3)cc(C(C)(C)C)c2)c1CCC(C)C.

What is the InChIKey of 2-[3-tert-butyl-5-[4-(2,6-dimethylphenyl)-3-methyl-5-(3-methylbutyl)pyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole?

The InChIKey is CWGHSAIYDSCLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H52N4O/c1-29(2)18-21-42-46(45-31(5)14-13-15-32(45)6)33(7)49-51(42)36-25-35(47(8,9)10)26-38(27-36)52-37-19-20-40-39-16-11-12-17-41(39)50(43(40)28-37)44-24-34(30(3)4)22-23-48-44/h11-17,19-20,22-30H,18,21H2,1-10H3.

What are the key properties of 2-[3-tert-butyl-5-[4-(2,6-dimethylphenyl)-3-methyl-5-(3-methylbutyl)pyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole?

2-[3-tert-butyl-5-[4-(2,6-dimethylphenyl)-3-methyl-5-(3-methylbutyl)pyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole has a molecular weight of 688.96 g/mol, XLogP of 12.76, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-tert-butyl-5-[4-(2,6-dimethylphenyl)-3-methyl-5-(3-methylbutyl)pyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole is sourced from PubChem (CID 153417361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).