2-[3-tert-butyl-5-[4-[(4R,6S)-2,6-ditert-butyl-4-methylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole

C51H64N4O — CID 153416207

About 2-[3-tert-butyl-5-[4-[(4R,6S)-2,6-ditert-butyl-4-methylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole

2-[3-tert-butyl-5-[4-[(4R,6S)-2,6-ditert-butyl-4-methylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole (PubChem CID 153416207) has the molecular formula C51H64N4O and a molecular weight of 749.10 g/mol. Its IUPAC name is 2-[3-tert-butyl-5-[4-[(4R,6S)-2,6-ditert-butyl-4-methylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole.

Molecular Properties

• Compound Name: 2-[3-tert-butyl-5-[4-[(4R,6S)-2,6-ditert-butyl-4-methylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole
• PubChem CID: 153416207
• Molecular Formula: C51H64N4O
• Molecular Weight: 749.10 g/mol
• Exact Mass: 748.51
• IUPAC Name: 2-[3-tert-butyl-5-[4-[(4R,6S)-2,6-ditert-butyl-4-methylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole
• SMILES: Cc1nn(-c2cc(Oc3ccc4c5ccccc5n(-c5cc(CC(C)C)ccn5)c4c3)cc(C(C)(C)C)c2)c(C)c1C1C(C(C)(C)C)=C[C@H](C)C[C@@H]1C(C)(C)C
• InChI: InChI=1S/C51H64N4O/c1-31(2)23-35-21-22-52-46(26-35)54-44-18-16-15-17-40(44)41-20-19-38(30-45(41)54)56-39-28-36(49(6,7)8)27-37(29-39)55-34(5)47(33(4)53-55)48-42(50(9,10)11)24-32(3)25-43(48)51(12,13)14/h15-22,24,26-32,43,48H,23,25H2,1-14H3/t32-,43-,48?/m0/s1
• InChIKey: ZRSKACDABBAZAA-DFXSSDKESA-N
• XLogP: 14.03
• TPSA: 44.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.10
LogP ≤ 5	14.03
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-[(4R,6S)-2,6-ditert-butyl-4-methylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole?

The IUPAC name of 2-[3-tert-butyl-5-[4-[(4R,6S)-2,6-ditert-butyl-4-methylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole (CID 153416207) is 2-[3-tert-butyl-5-[4-[(4R,6S)-2,6-ditert-butyl-4-methylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole.

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

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

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

The InChIKey is ZRSKACDABBAZAA-DFXSSDKESA-N. The full InChI is InChI=1S/C51H64N4O/c1-31(2)23-35-21-22-52-46(26-35)54-44-18-16-15-17-40(44)41-20-19-38(30-45(41)54)56-39-28-36(49(6,7)8)27-37(29-39)55-34(5)47(33(4)53-55)48-42(50(9,10)11)24-32(3)25-43(48)51(12,13)14/h15-22,24,26-32,43,48H,23,25H2,1-14H3/t32-,43-,48?/m0/s1.

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

2-[3-tert-butyl-5-[4-[(4R,6S)-2,6-ditert-butyl-4-methylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole has a molecular weight of 749.10 g/mol, XLogP of 14.03, 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-[4-[(4R,6S)-2,6-ditert-butyl-4-methylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-[4-(2-methylpropyl)-2-pyridinyl]carbazole is sourced from PubChem (CID 153416207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).