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-(2,4,4-trimethylpentan-2-yl)phenol

C85H104F2N2O4 — CID 90259163

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-(2,4,4-trimethylpentan-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-(2,4,4-trimethylpentan-2-yl)phenol (PubChem CID 90259163) has the molecular formula C85H104F2N2O4 and a molecular weight of 1255.77 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-(2,4,4-trimethylpentan-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-(2,4,4-trimethylpentan-2-yl)phenol
• PubChem CID: 90259163
• Molecular Formula: C85H104F2N2O4
• Molecular Weight: 1255.77 g/mol
• Exact Mass: 1254.80
• 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-(2,4,4-trimethylpentan-2-yl)phenol
• SMILES: Cc1cc(F)cc(-c2cc(C(C)(C)CC(C)(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/C85H104F2N2O4/c1-50-36-58(86)46-66(64-38-56(84(21,22)48-78(3,4)5)44-72(74(64)90)88-68-40-52(80(9,10)11)26-30-60(68)61-31-27-53(41-69(61)88)81(12,13)14)76(50)92-34-25-35-93-77-51(2)37-59(87)47-67(77)65-39-57(85(23,24)49-79(6,7)8)45-73(75(65)91)89-70-42-54(82(15,16)17)28-32-62(70)63-33-29-55(43-71(63)89)83(18,19)20/h26-33,36-47,90-91H,25,34-35,48-49H2,1-24H3
• InChIKey: YAGCMLDHMQRPLV-UHFFFAOYSA-N
• XLogP: 23.99
• TPSA: 68.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1255.77
LogP ≤ 5	23.99
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-(2,4,4-trimethylpentan-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-(2,4,4-trimethylpentan-2-yl)phenol (CID 90259163) 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-(2,4,4-trimethylpentan-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-(2,4,4-trimethylpentan-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-(2,4,4-trimethylpentan-2-yl)phenol is Cc1cc(F)cc(-c2cc(C(C)(C)CC(C)(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-(2,4,4-trimethylpentan-2-yl)phenol?

The InChIKey is YAGCMLDHMQRPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H104F2N2O4/c1-50-36-58(86)46-66(64-38-56(84(21,22)48-78(3,4)5)44-72(74(64)90)88-68-40-52(80(9,10)11)26-30-60(68)61-31-27-53(41-69(61)88)81(12,13)14)76(50)92-34-25-35-93-77-51(2)37-59(87)47-67(77)65-39-57(85(23,24)49-79(6,7)8)45-73(75(65)91)89-70-42-54(82(15,16)17)28-32-62(70)63-33-29-55(43-71(63)89)83(18,19)20/h26-33,36-47,90-91H,25,34-35,48-49H2,1-24H3.

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-(2,4,4-trimethylpentan-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-(2,4,4-trimethylpentan-2-yl)phenol has a molecular weight of 1255.77 g/mol, XLogP of 23.99, 14 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-(2,4,4-trimethylpentan-2-yl)phenol is sourced from PubChem (CID 90259163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).