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

C49H52N4O — CID 162257831

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

9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-methyl-5-phenyl-4-[(1R,4R)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-propan-2-ylphenoxy]carbazole (PubChem CID 162257831) has the molecular formula C49H52N4O and a molecular weight of 712.98 g/mol. Its IUPAC name is 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-methyl-5-phenyl-4-[(1R,4R)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-propan-2-ylphenoxy]carbazole.

Molecular Properties

• Compound Name: 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-methyl-5-phenyl-4-[(1R,4R)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-propan-2-ylphenoxy]carbazole
• PubChem CID: 162257831
• Molecular Formula: C49H52N4O
• Molecular Weight: 712.98 g/mol
• Exact Mass: 712.41
• IUPAC Name: 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-methyl-5-phenyl-4-[(1R,4R)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-propan-2-ylphenoxy]carbazole
• SMILES: CC1=C[C@H](C)CC(C)[C@H]1c1c(C)nn(-c2cc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)cc(C(C)C)c2)c1-c1ccccc1
• InChI: InChI=1S/C49H52N4O/c1-30(2)36-25-38(53-48(35-15-11-10-12-16-35)47(34(6)51-53)46-32(4)23-31(3)24-33(46)5)28-40(26-36)54-39-19-20-42-41-17-13-14-18-43(41)52(44(42)29-39)45-27-37(21-22-50-45)49(7,8)9/h10-23,25-31,33,46H,24H2,1-9H3/t31-,33?,46-/m0/s1
• InChIKey: DVOMDSBCRLMEJX-VLHFWYJOSA-N
• XLogP: 13.26
• TPSA: 44.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.98
LogP ≤ 5	13.26
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 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-methyl-5-phenyl-4-[(1R,4R)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-propan-2-ylphenoxy]carbazole?

The IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-methyl-5-phenyl-4-[(1R,4R)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-propan-2-ylphenoxy]carbazole (CID 162257831) is 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-methyl-5-phenyl-4-[(1R,4R)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-propan-2-ylphenoxy]carbazole.

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

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

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

The InChIKey is DVOMDSBCRLMEJX-VLHFWYJOSA-N. The full InChI is InChI=1S/C49H52N4O/c1-30(2)36-25-38(53-48(35-15-11-10-12-16-35)47(34(6)51-53)46-32(4)23-31(3)24-33(46)5)28-40(26-36)54-39-19-20-42-41-17-13-14-18-43(41)52(44(42)29-39)45-27-37(21-22-50-45)49(7,8)9/h10-23,25-31,33,46H,24H2,1-9H3/t31-,33?,46-/m0/s1.

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

9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-methyl-5-phenyl-4-[(1R,4R)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-propan-2-ylphenoxy]carbazole has a molecular weight of 712.98 g/mol, XLogP of 13.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-methyl-5-phenyl-4-[(1R,4R)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]-5-propan-2-ylphenoxy]carbazole is sourced from PubChem (CID 162257831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).