2-[3-butyl-5-[4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3,5-di(propan-2-yl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole

C45H52N4O — CID 153417366

About 2-[3-butyl-5-[4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3,5-di(propan-2-yl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole

2-[3-butyl-5-[4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3,5-di(propan-2-yl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole (PubChem CID 153417366) has the molecular formula C45H52N4O and a molecular weight of 664.94 g/mol. Its IUPAC name is 2-[3-butyl-5-[4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3,5-di(propan-2-yl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-butyl-5-[4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3,5-di(propan-2-yl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
• PubChem CID: 153417366
• Molecular Formula: C45H52N4O
• Molecular Weight: 664.94 g/mol
• Exact Mass: 664.41
• IUPAC Name: 2-[3-butyl-5-[4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3,5-di(propan-2-yl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
• SMILES: CCCCc1cc(Oc2ccc3c4ccccc4n(-c4cc(C)ccn4)c3c2)cc(-n2nc(C(C)C)c(C3C(C)=CCC[C@@H]3C)c2C(C)C)c1
• InChI: InChI=1S/C45H52N4O/c1-9-10-16-33-24-34(49-45(29(4)5)43(44(47-49)28(2)3)42-31(7)14-13-15-32(42)8)26-36(25-33)50-35-19-20-38-37-17-11-12-18-39(37)48(40(38)27-35)41-23-30(6)21-22-46-41/h11-12,14,17-29,32,42H,9-10,13,15-16H2,1-8H3/t32-,42?/m0/s1
• InChIKey: YOUZAVNARUZYOK-MUAQNSFOSA-N
• XLogP: 12.51
• TPSA: 44.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.94
LogP ≤ 5	12.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[3-butyl-5-[4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3,5-di(propan-2-yl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole (CID 153417366) is 2-[3-butyl-5-[4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3,5-di(propan-2-yl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole.

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

The canonical SMILES for 2-[3-butyl-5-[4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3,5-di(propan-2-yl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole is CCCCc1cc(Oc2ccc3c4ccccc4n(-c4cc(C)ccn4)c3c2)cc(-n2nc(C(C)C)c(C3C(C)=CCC[C@@H]3C)c2C(C)C)c1.

What is the InChIKey of 2-[3-butyl-5-[4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3,5-di(propan-2-yl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?

The InChIKey is YOUZAVNARUZYOK-MUAQNSFOSA-N. The full InChI is InChI=1S/C45H52N4O/c1-9-10-16-33-24-34(49-45(29(4)5)43(44(47-49)28(2)3)42-31(7)14-13-15-32(42)8)26-36(25-33)50-35-19-20-38-37-17-11-12-18-39(37)48(40(38)27-35)41-23-30(6)21-22-46-41/h11-12,14,17-29,32,42H,9-10,13,15-16H2,1-8H3/t32-,42?/m0/s1.

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

2-[3-butyl-5-[4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3,5-di(propan-2-yl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole has a molecular weight of 664.94 g/mol, XLogP of 12.51, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-butyl-5-[4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3,5-di(propan-2-yl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole is sourced from PubChem (CID 153417366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).