2-[3-tert-butyl-5-[5-tert-butyl-4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3-methylpyrazol-1-yl]phenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole

C47H56N4O — CID 153416225

About 2-[3-tert-butyl-5-[5-tert-butyl-4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3-methylpyrazol-1-yl]phenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole

2-[3-tert-butyl-5-[5-tert-butyl-4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3-methylpyrazol-1-yl]phenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole (PubChem CID 153416225) has the molecular formula C47H56N4O and a molecular weight of 692.99 g/mol. Its IUPAC name is 2-[3-tert-butyl-5-[5-tert-butyl-4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3-methylpyrazol-1-yl]phenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole.

Molecular Properties

• Compound Name: 2-[3-tert-butyl-5-[5-tert-butyl-4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3-methylpyrazol-1-yl]phenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole
• PubChem CID: 153416225
• Molecular Formula: C47H56N4O
• Molecular Weight: 692.99 g/mol
• Exact Mass: 692.45
• IUPAC Name: 2-[3-tert-butyl-5-[5-tert-butyl-4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3-methylpyrazol-1-yl]phenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole
• SMILES: CC1=CCC[C@H](C)C1c1c(C)nn(-c2cc(Oc3ccc4c5ccccc5n(-c5cc(CC(C)C)ccn5)c4c3)cc(C(C)(C)C)c2)c1C(C)(C)C
• InChI: InChI=1S/C47H56N4O/c1-29(2)23-33-21-22-48-42(24-33)50-40-18-13-12-17-38(40)39-20-19-36(28-41(39)50)52-37-26-34(46(6,7)8)25-35(27-37)51-45(47(9,10)11)44(32(5)49-51)43-30(3)15-14-16-31(43)4/h12-13,15,17-22,24-29,31,43H,14,16,23H2,1-11H3/t31-,43?/m0/s1
• InChIKey: HYSSHZXLXASBFT-OAKQUNKWSA-N
• XLogP: 12.72
• TPSA: 44.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.99
LogP ≤ 5	12.72
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-tert-butyl-5-[5-tert-butyl-4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3-methylpyrazol-1-yl]phenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole?

The IUPAC name of 2-[3-tert-butyl-5-[5-tert-butyl-4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3-methylpyrazol-1-yl]phenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole (CID 153416225) is 2-[3-tert-butyl-5-[5-tert-butyl-4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3-methylpyrazol-1-yl]phenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole.

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

The canonical SMILES for 2-[3-tert-butyl-5-[5-tert-butyl-4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3-methylpyrazol-1-yl]phenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole is CC1=CCC[C@H](C)C1c1c(C)nn(-c2cc(Oc3ccc4c5ccccc5n(-c5cc(CC(C)C)ccn5)c4c3)cc(C(C)(C)C)c2)c1C(C)(C)C.

What is the InChIKey of 2-[3-tert-butyl-5-[5-tert-butyl-4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3-methylpyrazol-1-yl]phenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole?

The InChIKey is HYSSHZXLXASBFT-OAKQUNKWSA-N. The full InChI is InChI=1S/C47H56N4O/c1-29(2)23-33-21-22-48-42(24-33)50-40-18-13-12-17-38(40)39-20-19-36(28-41(39)50)52-37-26-34(46(6,7)8)25-35(27-37)51-45(47(9,10)11)44(32(5)49-51)43-30(3)15-14-16-31(43)4/h12-13,15,17-22,24-29,31,43H,14,16,23H2,1-11H3/t31-,43?/m0/s1.

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

2-[3-tert-butyl-5-[5-tert-butyl-4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3-methylpyrazol-1-yl]phenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole has a molecular weight of 692.99 g/mol, XLogP of 12.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-tert-butyl-5-[5-tert-butyl-4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3-methylpyrazol-1-yl]phenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole is sourced from PubChem (CID 153416225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).