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

C49H60N4O — CID 159193312

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

9-(4-tert-butyl-2-pyridinyl)-2-[3-[4-[(1R)-2,6-ditert-butylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]carbazole (PubChem CID 159193312) has the molecular formula C49H60N4O and a molecular weight of 721.05 g/mol. Its IUPAC name is 9-(4-tert-butyl-2-pyridinyl)-2-[3-[4-[(1R)-2,6-ditert-butylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]carbazole.

Molecular Properties

• Compound Name: 9-(4-tert-butyl-2-pyridinyl)-2-[3-[4-[(1R)-2,6-ditert-butylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]carbazole
• PubChem CID: 159193312
• Molecular Formula: C49H60N4O
• Molecular Weight: 721.05 g/mol
• Exact Mass: 720.48
• IUPAC Name: 9-(4-tert-butyl-2-pyridinyl)-2-[3-[4-[(1R)-2,6-ditert-butylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]carbazole
• SMILES: Cc1nn(-c2cc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)cc(C(C)C)c2)c(C)c1[C@H]1C(C(C)(C)C)=CCCC1C(C)(C)C
• InChI: InChI=1S/C49H60N4O/c1-30(2)33-25-35(53-32(4)45(31(3)51-53)46-40(48(8,9)10)18-16-19-41(46)49(11,12)13)28-37(26-33)54-36-21-22-39-38-17-14-15-20-42(38)52(43(39)29-36)44-27-34(23-24-50-44)47(5,6)7/h14-15,17-18,20-30,41,46H,16,19H2,1-13H3/t41?,46-/m0/s1
• InChIKey: TVJNAFXOVQHHTG-WNGVSSDPSA-N
• XLogP: 13.71
• TPSA: 44.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.05
LogP ≤ 5	13.71
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-[4-[(1R)-2,6-ditert-butylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]carbazole?

The IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[4-[(1R)-2,6-ditert-butylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]carbazole (CID 159193312) is 9-(4-tert-butyl-2-pyridinyl)-2-[3-[4-[(1R)-2,6-ditert-butylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]carbazole.

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

The canonical SMILES for 9-(4-tert-butyl-2-pyridinyl)-2-[3-[4-[(1R)-2,6-ditert-butylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]carbazole is Cc1nn(-c2cc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)cc(C(C)C)c2)c(C)c1[C@H]1C(C(C)(C)C)=CCCC1C(C)(C)C.

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

The InChIKey is TVJNAFXOVQHHTG-WNGVSSDPSA-N. The full InChI is InChI=1S/C49H60N4O/c1-30(2)33-25-35(53-32(4)45(31(3)51-53)46-40(48(8,9)10)18-16-19-41(46)49(11,12)13)28-37(26-33)54-36-21-22-39-38-17-14-15-20-42(38)52(43(39)29-36)44-27-34(23-24-50-44)47(5,6)7/h14-15,17-18,20-30,41,46H,16,19H2,1-13H3/t41?,46-/m0/s1.

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

9-(4-tert-butyl-2-pyridinyl)-2-[3-[4-[(1R)-2,6-ditert-butylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]carbazole has a molecular weight of 721.05 g/mol, XLogP of 13.71, 6 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-[4-[(1R)-2,6-ditert-butylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]carbazole is sourced from PubChem (CID 159193312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).