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

C47H56N4O — CID 153417533

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

2-[3-tert-butyl-5-[4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3-methyl-5-(2-methylpropyl)pyrazol-1-yl]phenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole (PubChem CID 153417533) has the molecular formula C47H56N4O and a molecular weight of 692.99 g/mol. Its IUPAC name is 2-[3-tert-butyl-5-[4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3-methyl-5-(2-methylpropyl)pyrazol-1-yl]phenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole.

Molecular Properties

• Compound Name: 2-[3-tert-butyl-5-[4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3-methyl-5-(2-methylpropyl)pyrazol-1-yl]phenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole
• PubChem CID: 153417533
• Molecular Formula: C47H56N4O
• Molecular Weight: 692.99 g/mol
• Exact Mass: 692.45
• IUPAC Name: 2-[3-tert-butyl-5-[4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3-methyl-5-(2-methylpropyl)pyrazol-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)c1CC(C)C
• InChI: InChI=1S/C47H56N4O/c1-29(2)22-34-20-21-48-44(24-34)50-41-17-12-11-16-39(41)40-19-18-37(28-42(40)50)52-38-26-35(47(8,9)10)25-36(27-38)51-43(23-30(3)4)46(33(7)49-51)45-31(5)14-13-15-32(45)6/h11-12,14,16-21,24-30,32,45H,13,15,22-23H2,1-10H3/t32-,45?/m0/s1
• InChIKey: KKYPVYRVKMZRTJ-SITLOAOOSA-N
• XLogP: 12.62
• TPSA: 44.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.99
LogP ≤ 5	12.62
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-[4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3-methyl-5-(2-methylpropyl)pyrazol-1-yl]phenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole?

The IUPAC name of 2-[3-tert-butyl-5-[4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3-methyl-5-(2-methylpropyl)pyrazol-1-yl]phenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole (CID 153417533) is 2-[3-tert-butyl-5-[4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3-methyl-5-(2-methylpropyl)pyrazol-1-yl]phenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole.

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

The canonical SMILES for 2-[3-tert-butyl-5-[4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3-methyl-5-(2-methylpropyl)pyrazol-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)c1CC(C)C.

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

The InChIKey is KKYPVYRVKMZRTJ-SITLOAOOSA-N. The full InChI is InChI=1S/C47H56N4O/c1-29(2)22-34-20-21-48-44(24-34)50-41-17-12-11-16-39(41)40-19-18-37(28-42(40)50)52-38-26-35(47(8,9)10)25-36(27-38)51-43(23-30(3)4)46(33(7)49-51)45-31(5)14-13-15-32(45)6/h11-12,14,16-21,24-30,32,45H,13,15,22-23H2,1-10H3/t32-,45?/m0/s1.

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

2-[3-tert-butyl-5-[4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3-methyl-5-(2-methylpropyl)pyrazol-1-yl]phenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole has a molecular weight of 692.99 g/mol, XLogP of 12.62, 9 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-[4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3-methyl-5-(2-methylpropyl)pyrazol-1-yl]phenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole is sourced from PubChem (CID 153417533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).