2-[3-[3-methyl-5-phenyl-4-[(1R,4R)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole

C48H50N4O — CID 161451352

About 2-[3-[3-methyl-5-phenyl-4-[(1R,4R)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole

2-[3-[3-methyl-5-phenyl-4-[(1R,4R)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole (PubChem CID 161451352) has the molecular formula C48H50N4O and a molecular weight of 698.96 g/mol. Its IUPAC name is 2-[3-[3-methyl-5-phenyl-4-[(1R,4R)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-[3-methyl-5-phenyl-4-[(1R,4R)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole
• PubChem CID: 161451352
• Molecular Formula: C48H50N4O
• Molecular Weight: 698.96 g/mol
• Exact Mass: 698.40
• IUPAC Name: 2-[3-[3-methyl-5-phenyl-4-[(1R,4R)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole
• SMILES: CC1=C[C@H](C)CC(C)[C@H]1c1c(C)nn(-c2cc(Oc3ccc4c5ccccc5n(-c5cc(C(C)C)ccn5)c4c3)cc(C(C)C)c2)c1-c1ccccc1
• InChI: InChI=1S/C48H50N4O/c1-29(2)36-20-21-49-45(26-36)51-43-17-13-12-16-41(43)42-19-18-39(28-44(42)51)53-40-25-37(30(3)4)24-38(27-40)52-48(35-14-10-9-11-15-35)47(34(8)50-52)46-32(6)22-31(5)23-33(46)7/h9-22,24-31,33,46H,23H2,1-8H3/t31-,33?,46-/m0/s1
• InChIKey: PNCFSVRFBCUAFK-VLHFWYJOSA-N
• XLogP: 13.08
• TPSA: 44.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.96
LogP ≤ 5	13.08
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-[3-methyl-5-phenyl-4-[(1R,4R)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole?

The IUPAC name of 2-[3-[3-methyl-5-phenyl-4-[(1R,4R)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole (CID 161451352) is 2-[3-[3-methyl-5-phenyl-4-[(1R,4R)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole.

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

The canonical SMILES for 2-[3-[3-methyl-5-phenyl-4-[(1R,4R)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole is CC1=C[C@H](C)CC(C)[C@H]1c1c(C)nn(-c2cc(Oc3ccc4c5ccccc5n(-c5cc(C(C)C)ccn5)c4c3)cc(C(C)C)c2)c1-c1ccccc1.

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

The InChIKey is PNCFSVRFBCUAFK-VLHFWYJOSA-N. The full InChI is InChI=1S/C48H50N4O/c1-29(2)36-20-21-49-45(26-36)51-43-17-13-12-16-41(43)42-19-18-39(28-44(42)51)53-40-25-37(30(3)4)24-38(27-40)52-48(35-14-10-9-11-15-35)47(34(8)50-52)46-32(6)22-31(5)23-33(46)7/h9-22,24-31,33,46H,23H2,1-8H3/t31-,33?,46-/m0/s1.

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

2-[3-[3-methyl-5-phenyl-4-[(1R,4R)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole has a molecular weight of 698.96 g/mol, XLogP of 13.08, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-methyl-5-phenyl-4-[(1R,4R)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole is sourced from PubChem (CID 161451352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).