2-[3-tert-butyl-5-[3-methyl-5-(2-methylpropyl)-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-propyl-2-pyridinyl)carbazole

C47H52N4O — CID 153417022

About 2-[3-tert-butyl-5-[3-methyl-5-(2-methylpropyl)-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-propyl-2-pyridinyl)carbazole

2-[3-tert-butyl-5-[3-methyl-5-(2-methylpropyl)-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-propyl-2-pyridinyl)carbazole (PubChem CID 153417022) has the molecular formula C47H52N4O and a molecular weight of 688.96 g/mol. Its IUPAC name is 2-[3-tert-butyl-5-[3-methyl-5-(2-methylpropyl)-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-propyl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-tert-butyl-5-[3-methyl-5-(2-methylpropyl)-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-propyl-2-pyridinyl)carbazole
• PubChem CID: 153417022
• Molecular Formula: C47H52N4O
• Molecular Weight: 688.96 g/mol
• Exact Mass: 688.41
• IUPAC Name: 2-[3-tert-butyl-5-[3-methyl-5-(2-methylpropyl)-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-propyl-2-pyridinyl)carbazole
• SMILES: CCCc1ccnc(-n2c3ccccc3c3ccc(Oc4cc(-n5nc(C)c(-c6c(C)cc(C)cc6C)c5CC(C)C)cc(C(C)(C)C)c4)cc32)c1
• InChI: InChI=1S/C47H52N4O/c1-11-14-34-19-20-48-44(24-34)50-41-16-13-12-15-39(41)40-18-17-37(28-42(40)50)52-38-26-35(47(8,9)10)25-36(27-38)51-43(21-29(2)3)46(33(7)49-51)45-31(5)22-30(4)23-32(45)6/h12-13,15-20,22-29H,11,14,21H2,1-10H3
• InChIKey: CFSAJSRCSXMHSP-UHFFFAOYSA-N
• XLogP: 12.51
• 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	12.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[3-tert-butyl-5-[3-methyl-5-(2-methylpropyl)-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-propyl-2-pyridinyl)carbazole (CID 153417022) is 2-[3-tert-butyl-5-[3-methyl-5-(2-methylpropyl)-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-propyl-2-pyridinyl)carbazole.

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

The canonical SMILES for 2-[3-tert-butyl-5-[3-methyl-5-(2-methylpropyl)-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-propyl-2-pyridinyl)carbazole is CCCc1ccnc(-n2c3ccccc3c3ccc(Oc4cc(-n5nc(C)c(-c6c(C)cc(C)cc6C)c5CC(C)C)cc(C(C)(C)C)c4)cc32)c1.

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

The InChIKey is CFSAJSRCSXMHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H52N4O/c1-11-14-34-19-20-48-44(24-34)50-41-16-13-12-15-39(41)40-18-17-37(28-42(40)50)52-38-26-35(47(8,9)10)25-36(27-38)51-43(21-29(2)3)46(33(7)49-51)45-31(5)22-30(4)23-32(45)6/h12-13,15-20,22-29H,11,14,21H2,1-10H3.

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

2-[3-tert-butyl-5-[3-methyl-5-(2-methylpropyl)-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-propyl-2-pyridinyl)carbazole has a molecular weight of 688.96 g/mol, XLogP of 12.51, 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-[3-methyl-5-(2-methylpropyl)-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-propyl-2-pyridinyl)carbazole is sourced from PubChem (CID 153417022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).