2-[3-tert-butyl-5-[3,5-dimethyl-4-[(4S,6R)-2,4,6-tri(propan-2-yl)cyclohex-2-en-1-yl]pyrazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole

C51H64N4O — CID 153416766

About 2-[3-tert-butyl-5-[3,5-dimethyl-4-[(4S,6R)-2,4,6-tri(propan-2-yl)cyclohex-2-en-1-yl]pyrazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole

2-[3-tert-butyl-5-[3,5-dimethyl-4-[(4S,6R)-2,4,6-tri(propan-2-yl)cyclohex-2-en-1-yl]pyrazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (PubChem CID 153416766) has the molecular formula C51H64N4O and a molecular weight of 749.10 g/mol. Its IUPAC name is 2-[3-tert-butyl-5-[3,5-dimethyl-4-[(4S,6R)-2,4,6-tri(propan-2-yl)cyclohex-2-en-1-yl]pyrazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-tert-butyl-5-[3,5-dimethyl-4-[(4S,6R)-2,4,6-tri(propan-2-yl)cyclohex-2-en-1-yl]pyrazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
• PubChem CID: 153416766
• Molecular Formula: C51H64N4O
• Molecular Weight: 749.10 g/mol
• Exact Mass: 748.51
• IUPAC Name: 2-[3-tert-butyl-5-[3,5-dimethyl-4-[(4S,6R)-2,4,6-tri(propan-2-yl)cyclohex-2-en-1-yl]pyrazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
• SMILES: Cc1nn(-c2cc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)cc(C(C)(C)C)c2)c(C)c1C1C(C(C)C)=C[C@H](C(C)C)C[C@@H]1C(C)C
• InChI: InChI=1S/C51H64N4O/c1-30(2)35-23-43(31(3)4)49(44(24-35)32(5)6)48-33(7)53-55(34(48)8)38-25-37(51(12,13)14)26-40(28-38)56-39-19-20-42-41-17-15-16-18-45(41)54(46(42)29-39)47-27-36(21-22-52-47)50(9,10)11/h15-23,25-32,35,44,49H,24H2,1-14H3/t35-,44+,49?/m0/s1
• InChIKey: RMOORZPAVTUTEH-YRQBJZJFSA-N
• XLogP: 13.98
• TPSA: 44.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.10
LogP ≤ 5	13.98
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-[3,5-dimethyl-4-[(4S,6R)-2,4,6-tri(propan-2-yl)cyclohex-2-en-1-yl]pyrazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The IUPAC name of 2-[3-tert-butyl-5-[3,5-dimethyl-4-[(4S,6R)-2,4,6-tri(propan-2-yl)cyclohex-2-en-1-yl]pyrazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (CID 153416766) is 2-[3-tert-butyl-5-[3,5-dimethyl-4-[(4S,6R)-2,4,6-tri(propan-2-yl)cyclohex-2-en-1-yl]pyrazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.

What is the SMILES notation for 2-[3-tert-butyl-5-[3,5-dimethyl-4-[(4S,6R)-2,4,6-tri(propan-2-yl)cyclohex-2-en-1-yl]pyrazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The canonical SMILES for 2-[3-tert-butyl-5-[3,5-dimethyl-4-[(4S,6R)-2,4,6-tri(propan-2-yl)cyclohex-2-en-1-yl]pyrazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is Cc1nn(-c2cc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)cc(C(C)(C)C)c2)c(C)c1C1C(C(C)C)=C[C@H](C(C)C)C[C@@H]1C(C)C.

What is the InChIKey of 2-[3-tert-butyl-5-[3,5-dimethyl-4-[(4S,6R)-2,4,6-tri(propan-2-yl)cyclohex-2-en-1-yl]pyrazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The InChIKey is RMOORZPAVTUTEH-YRQBJZJFSA-N. The full InChI is InChI=1S/C51H64N4O/c1-30(2)35-23-43(31(3)4)49(44(24-35)32(5)6)48-33(7)53-55(34(48)8)38-25-37(51(12,13)14)26-40(28-38)56-39-19-20-42-41-17-15-16-18-45(41)54(46(42)29-39)47-27-36(21-22-52-47)50(9,10)11/h15-23,25-32,35,44,49H,24H2,1-14H3/t35-,44+,49?/m0/s1.

What are the key properties of 2-[3-tert-butyl-5-[3,5-dimethyl-4-[(4S,6R)-2,4,6-tri(propan-2-yl)cyclohex-2-en-1-yl]pyrazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

2-[3-tert-butyl-5-[3,5-dimethyl-4-[(4S,6R)-2,4,6-tri(propan-2-yl)cyclohex-2-en-1-yl]pyrazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole has a molecular weight of 749.10 g/mol, XLogP of 13.98, 8 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-[3,5-dimethyl-4-[(4S,6R)-2,4,6-tri(propan-2-yl)cyclohex-2-en-1-yl]pyrazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is sourced from PubChem (CID 153416766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).