2-(2,7-ditert-butylcarbazol-9-yl)-6-[2-[3-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-4-(2,4-dimethylpentan-2-yl)phenol

C84H102F2N2O4 — CID 168744976

About 2-(2,7-ditert-butylcarbazol-9-yl)-6-[2-[3-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-4-(2,4-dimethylpentan-2-yl)phenol

2-(2,7-ditert-butylcarbazol-9-yl)-6-[2-[3-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-4-(2,4-dimethylpentan-2-yl)phenol (PubChem CID 168744976) has the molecular formula C84H102F2N2O4 and a molecular weight of 1241.75 g/mol. Its IUPAC name is 2-(2,7-ditert-butylcarbazol-9-yl)-6-[2-[3-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-4-(2,4-dimethylpentan-2-yl)phenol.

Molecular Properties

• Compound Name: 2-(2,7-ditert-butylcarbazol-9-yl)-6-[2-[3-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-4-(2,4-dimethylpentan-2-yl)phenol
• PubChem CID: 168744976
• Molecular Formula: C84H102F2N2O4
• Molecular Weight: 1241.75 g/mol
• Exact Mass: 1240.78
• IUPAC Name: 2-(2,7-ditert-butylcarbazol-9-yl)-6-[2-[3-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-4-(2,4-dimethylpentan-2-yl)phenol
• SMILES: Cc1cc(F)cc(-c2cc(C(C)(C)CC(C)C)cc(-n3c4cc(C(C)(C)C)ccc4c4ccc(C(C)(C)C)cc43)c2O)c1OCCCOc1c(C)cc(F)cc1-c1cc(C(C)(C)CC(C)(C)C)cc(-n2c3cc(C(C)(C)C)ccc3c3ccc(C(C)(C)C)cc32)c1O
• InChI: InChI=1S/C84H102F2N2O4/c1-49(2)47-83(20,21)56-37-64(74(89)72(43-56)87-68-39-52(79(8,9)10)25-29-60(68)61-30-26-53(40-69(61)87)80(11,12)13)66-45-58(85)35-50(3)76(66)91-33-24-34-92-77-51(4)36-59(86)46-67(77)65-38-57(84(22,23)48-78(5,6)7)44-73(75(65)90)88-70-41-54(81(14,15)16)27-31-62(70)63-32-28-55(42-71(63)88)82(17,18)19/h25-32,35-46,49,89-90H,24,33-34,47-48H2,1-23H3
• InChIKey: YYEOZWUNBABIFT-UHFFFAOYSA-N
• XLogP: 23.60
• TPSA: 68.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1241.75
LogP ≤ 5	23.60
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-(2,7-ditert-butylcarbazol-9-yl)-6-[2-[3-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-4-(2,4-dimethylpentan-2-yl)phenol?

The IUPAC name of 2-(2,7-ditert-butylcarbazol-9-yl)-6-[2-[3-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-4-(2,4-dimethylpentan-2-yl)phenol (CID 168744976) is 2-(2,7-ditert-butylcarbazol-9-yl)-6-[2-[3-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-4-(2,4-dimethylpentan-2-yl)phenol.

What is the SMILES notation for 2-(2,7-ditert-butylcarbazol-9-yl)-6-[2-[3-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-4-(2,4-dimethylpentan-2-yl)phenol?

The canonical SMILES for 2-(2,7-ditert-butylcarbazol-9-yl)-6-[2-[3-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-4-(2,4-dimethylpentan-2-yl)phenol is Cc1cc(F)cc(-c2cc(C(C)(C)CC(C)C)cc(-n3c4cc(C(C)(C)C)ccc4c4ccc(C(C)(C)C)cc43)c2O)c1OCCCOc1c(C)cc(F)cc1-c1cc(C(C)(C)CC(C)(C)C)cc(-n2c3cc(C(C)(C)C)ccc3c3ccc(C(C)(C)C)cc32)c1O.

What is the InChIKey of 2-(2,7-ditert-butylcarbazol-9-yl)-6-[2-[3-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-4-(2,4-dimethylpentan-2-yl)phenol?

The InChIKey is YYEOZWUNBABIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H102F2N2O4/c1-49(2)47-83(20,21)56-37-64(74(89)72(43-56)87-68-39-52(79(8,9)10)25-29-60(68)61-30-26-53(40-69(61)87)80(11,12)13)66-45-58(85)35-50(3)76(66)91-33-24-34-92-77-51(4)36-59(86)46-67(77)65-38-57(84(22,23)48-78(5,6)7)44-73(75(65)90)88-70-41-54(81(14,15)16)27-31-62(70)63-32-28-55(42-71(63)88)82(17,18)19/h25-32,35-46,49,89-90H,24,33-34,47-48H2,1-23H3.

What are the key properties of 2-(2,7-ditert-butylcarbazol-9-yl)-6-[2-[3-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-4-(2,4-dimethylpentan-2-yl)phenol?

2-(2,7-ditert-butylcarbazol-9-yl)-6-[2-[3-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-4-(2,4-dimethylpentan-2-yl)phenol has a molecular weight of 1241.75 g/mol, XLogP of 23.60, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,7-ditert-butylcarbazol-9-yl)-6-[2-[3-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-4-(2,4-dimethylpentan-2-yl)phenol is sourced from PubChem (CID 168744976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).