2-[3-[4-[(1R)-2,6-diethylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole

C44H50N4O — CID 162129136

About 2-[3-[4-[(1R)-2,6-diethylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole

2-[3-[4-[(1R)-2,6-diethylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole (PubChem CID 162129136) has the molecular formula C44H50N4O and a molecular weight of 650.91 g/mol. Its IUPAC name is 2-[3-[4-[(1R)-2,6-diethylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-[4-[(1R)-2,6-diethylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole
• PubChem CID: 162129136
• Molecular Formula: C44H50N4O
• Molecular Weight: 650.91 g/mol
• Exact Mass: 650.40
• IUPAC Name: 2-[3-[4-[(1R)-2,6-diethylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole
• SMILES: CCC1=CCCC(CC)[C@H]1c1c(C)nn(-c2cc(Oc3ccc4c5ccccc5n(-c5cc(C(C)C)ccn5)c4c3)cc(C(C)C)c2)c1C
• InChI: InChI=1S/C44H50N4O/c1-9-31-14-13-15-32(10-2)44(31)43-29(7)46-48(30(43)8)35-22-34(28(5)6)23-37(25-35)49-36-18-19-39-38-16-11-12-17-40(38)47(41(39)26-36)42-24-33(27(3)4)20-21-45-42/h11-12,14,16-28,32,44H,9-10,13,15H2,1-8H3/t32?,44-/m0/s1
• InChIKey: WTYXDARXXURZAN-SUESPNGSSA-N
• XLogP: 12.26
• TPSA: 44.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.91
LogP ≤ 5	12.26
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-[4-[(1R)-2,6-diethylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole?

The IUPAC name of 2-[3-[4-[(1R)-2,6-diethylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole (CID 162129136) is 2-[3-[4-[(1R)-2,6-diethylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole.

What is the SMILES notation for 2-[3-[4-[(1R)-2,6-diethylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole?

The canonical SMILES for 2-[3-[4-[(1R)-2,6-diethylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole is CCC1=CCCC(CC)[C@H]1c1c(C)nn(-c2cc(Oc3ccc4c5ccccc5n(-c5cc(C(C)C)ccn5)c4c3)cc(C(C)C)c2)c1C.

What is the InChIKey of 2-[3-[4-[(1R)-2,6-diethylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole?

The InChIKey is WTYXDARXXURZAN-SUESPNGSSA-N. The full InChI is InChI=1S/C44H50N4O/c1-9-31-14-13-15-32(10-2)44(31)43-29(7)46-48(30(43)8)35-22-34(28(5)6)23-37(25-35)49-36-18-19-39-38-16-11-12-17-40(38)47(41(39)26-36)42-24-33(27(3)4)20-21-45-42/h11-12,14,16-28,32,44H,9-10,13,15H2,1-8H3/t32?,44-/m0/s1.

What are the key properties of 2-[3-[4-[(1R)-2,6-diethylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole?

2-[3-[4-[(1R)-2,6-diethylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole has a molecular weight of 650.91 g/mol, XLogP of 12.26, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[(1R)-2,6-diethylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole is sourced from PubChem (CID 162129136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).