2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[2-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]ethoxy]-5-fluoro-3-methylphenyl]-4-(2-methylbutan-2-yl)phenol

C81H96F2N2O4 — CID 157203006

About 2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[2-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]ethoxy]-5-fluoro-3-methylphenyl]-4-(2-methylbutan-2-yl)phenol

2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[2-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]ethoxy]-5-fluoro-3-methylphenyl]-4-(2-methylbutan-2-yl)phenol (PubChem CID 157203006) has the molecular formula C81H96F2N2O4 and a molecular weight of 1199.66 g/mol. Its IUPAC name is 2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[2-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]ethoxy]-5-fluoro-3-methylphenyl]-4-(2-methylbutan-2-yl)phenol.

Molecular Properties

• Compound Name: 2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[2-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]ethoxy]-5-fluoro-3-methylphenyl]-4-(2-methylbutan-2-yl)phenol
• PubChem CID: 157203006
• Molecular Formula: C81H96F2N2O4
• Molecular Weight: 1199.66 g/mol
• Exact Mass: 1198.73
• IUPAC Name: 2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[2-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]ethoxy]-5-fluoro-3-methylphenyl]-4-(2-methylbutan-2-yl)phenol
• SMILES: CCC(C)(C)c1cc(-c2cc(F)cc(C)c2OCCOc2c(C)cc(F)cc2-c2cc(C(C)(C)CC(C)(C)C)cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c2O)c(O)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1
• InChI: InChI=1S/C81H96F2N2O4/c1-23-80(19,20)53-40-61(71(86)69(42-53)84-65-28-24-49(76(7,8)9)36-57(65)58-37-50(77(10,11)12)25-29-66(58)84)63-44-55(82)34-47(2)73(63)88-32-33-89-74-48(3)35-56(83)45-64(74)62-41-54(81(21,22)46-75(4,5)6)43-70(72(62)87)85-67-30-26-51(78(13,14)15)38-59(67)60-39-52(79(16,17)18)27-31-68(60)85/h24-31,34-45,86-87H,23,32-33,46H2,1-22H3
• InChIKey: FZIIVTDNGFCLFD-UHFFFAOYSA-N
• XLogP: 22.57
• TPSA: 68.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1199.66
LogP ≤ 5	22.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[2-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]ethoxy]-5-fluoro-3-methylphenyl]-4-(2-methylbutan-2-yl)phenol?

The IUPAC name of 2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[2-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]ethoxy]-5-fluoro-3-methylphenyl]-4-(2-methylbutan-2-yl)phenol (CID 157203006) is 2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[2-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]ethoxy]-5-fluoro-3-methylphenyl]-4-(2-methylbutan-2-yl)phenol.

What is the SMILES notation for 2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[2-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]ethoxy]-5-fluoro-3-methylphenyl]-4-(2-methylbutan-2-yl)phenol?

The canonical SMILES for 2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[2-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]ethoxy]-5-fluoro-3-methylphenyl]-4-(2-methylbutan-2-yl)phenol is CCC(C)(C)c1cc(-c2cc(F)cc(C)c2OCCOc2c(C)cc(F)cc2-c2cc(C(C)(C)CC(C)(C)C)cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c2O)c(O)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1.

What is the InChIKey of 2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[2-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]ethoxy]-5-fluoro-3-methylphenyl]-4-(2-methylbutan-2-yl)phenol?

The InChIKey is FZIIVTDNGFCLFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H96F2N2O4/c1-23-80(19,20)53-40-61(71(86)69(42-53)84-65-28-24-49(76(7,8)9)36-57(65)58-37-50(77(10,11)12)25-29-66(58)84)63-44-55(82)34-47(2)73(63)88-32-33-89-74-48(3)35-56(83)45-64(74)62-41-54(81(21,22)46-75(4,5)6)43-70(72(62)87)85-67-30-26-51(78(13,14)15)38-59(67)60-39-52(79(16,17)18)27-31-68(60)85/h24-31,34-45,86-87H,23,32-33,46H2,1-22H3.

What are the key properties of 2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[2-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]ethoxy]-5-fluoro-3-methylphenyl]-4-(2-methylbutan-2-yl)phenol?

2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[2-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]ethoxy]-5-fluoro-3-methylphenyl]-4-(2-methylbutan-2-yl)phenol has a molecular weight of 1199.66 g/mol, XLogP of 22.57, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[2-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]ethoxy]-5-fluoro-3-methylphenyl]-4-(2-methylbutan-2-yl)phenol is sourced from PubChem (CID 157203006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).