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

C48H50N4O — CID 153417736

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

2-[3-tert-butyl-5-[3-methyl-5-phenyl-4-[(4R,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]phenoxy]-9-(4-ethyl-2-pyridinyl)carbazole (PubChem CID 153417736) has the molecular formula C48H50N4O and a molecular weight of 698.96 g/mol. Its IUPAC name is 2-[3-tert-butyl-5-[3-methyl-5-phenyl-4-[(4R,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]phenoxy]-9-(4-ethyl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-tert-butyl-5-[3-methyl-5-phenyl-4-[(4R,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]phenoxy]-9-(4-ethyl-2-pyridinyl)carbazole
• PubChem CID: 153417736
• Molecular Formula: C48H50N4O
• Molecular Weight: 698.96 g/mol
• Exact Mass: 698.40
• IUPAC Name: 2-[3-tert-butyl-5-[3-methyl-5-phenyl-4-[(4R,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]phenoxy]-9-(4-ethyl-2-pyridinyl)carbazole
• SMILES: CCc1ccnc(-n2c3ccccc3c3ccc(Oc4cc(-n5nc(C)c(C6C(C)=C[C@H](C)C[C@@H]6C)c5-c5ccccc5)cc(C(C)(C)C)c4)cc32)c1
• InChI: InChI=1S/C48H50N4O/c1-9-34-21-22-49-44(25-34)51-42-18-14-13-17-40(42)41-20-19-38(29-43(41)51)53-39-27-36(48(6,7)8)26-37(28-39)52-47(35-15-11-10-12-16-35)46(33(5)50-52)45-31(3)23-30(2)24-32(45)4/h10-23,25-30,32,45H,9,24H2,1-8H3/t30-,32-,45?/m0/s1
• InChIKey: GARUQSOBNHYBEU-KGYYTDRPSA-N
• XLogP: 12.70
• TPSA: 44.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.96
LogP ≤ 5	12.70
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-[3-methyl-5-phenyl-4-[(4R,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]phenoxy]-9-(4-ethyl-2-pyridinyl)carbazole?

The IUPAC name of 2-[3-tert-butyl-5-[3-methyl-5-phenyl-4-[(4R,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]phenoxy]-9-(4-ethyl-2-pyridinyl)carbazole (CID 153417736) is 2-[3-tert-butyl-5-[3-methyl-5-phenyl-4-[(4R,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]phenoxy]-9-(4-ethyl-2-pyridinyl)carbazole.

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

The canonical SMILES for 2-[3-tert-butyl-5-[3-methyl-5-phenyl-4-[(4R,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]phenoxy]-9-(4-ethyl-2-pyridinyl)carbazole is CCc1ccnc(-n2c3ccccc3c3ccc(Oc4cc(-n5nc(C)c(C6C(C)=C[C@H](C)C[C@@H]6C)c5-c5ccccc5)cc(C(C)(C)C)c4)cc32)c1.

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

The InChIKey is GARUQSOBNHYBEU-KGYYTDRPSA-N. The full InChI is InChI=1S/C48H50N4O/c1-9-34-21-22-49-44(25-34)51-42-18-14-13-17-40(42)41-20-19-38(29-43(41)51)53-39-27-36(48(6,7)8)26-37(28-39)52-47(35-15-11-10-12-16-35)46(33(5)50-52)45-31(3)23-30(2)24-32(45)4/h10-23,25-30,32,45H,9,24H2,1-8H3/t30-,32-,45?/m0/s1.

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

2-[3-tert-butyl-5-[3-methyl-5-phenyl-4-[(4R,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]phenoxy]-9-(4-ethyl-2-pyridinyl)carbazole has a molecular weight of 698.96 g/mol, XLogP of 12.70, 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-[3-methyl-5-phenyl-4-[(4R,6S)-2,4,6-trimethylcyclohex-2-en-1-yl]pyrazol-1-yl]phenoxy]-9-(4-ethyl-2-pyridinyl)carbazole is sourced from PubChem (CID 153417736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).