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-propan-2-ylphenoxy]propoxy]-5-fluoro-3-propan-2-ylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol

C89H112F2N2O4 — CID 140693164

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-propan-2-ylphenoxy]propoxy]-5-fluoro-3-propan-2-ylphenyl]-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-propan-2-ylphenoxy]propoxy]-5-fluoro-3-propan-2-ylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol (PubChem CID 140693164) has the molecular formula C89H112F2N2O4 and a molecular weight of 1311.88 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-propan-2-ylphenoxy]propoxy]-5-fluoro-3-propan-2-ylphenyl]-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-propan-2-ylphenoxy]propoxy]-5-fluoro-3-propan-2-ylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
• PubChem CID: 140693164
• Molecular Formula: C89H112F2N2O4
• Molecular Weight: 1311.88 g/mol
• Exact Mass: 1310.86
• 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-propan-2-ylphenoxy]propoxy]-5-fluoro-3-propan-2-ylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
• SMILES: CC(C)c1cc(F)cc(-c2cc(C(C)(C)CC(C)(C)C)cc(-n3c4cc(C(C)(C)C)ccc4c4ccc(C(C)(C)C)cc43)c2O)c1OCCCOc1c(-c2cc(C(C)(C)CC(C)(C)C)cc(-n3c4cc(C(C)(C)C)ccc4c4ccc(C(C)(C)C)cc43)c2O)cc(F)cc1C(C)C
• InChI: InChI=1S/C89H112F2N2O4/c1-52(2)66-46-60(90)48-70(68-38-58(88(23,24)50-82(5,6)7)44-76(78(68)94)92-72-40-54(84(11,12)13)28-32-62(72)63-33-29-55(41-73(63)92)85(14,15)16)80(66)96-36-27-37-97-81-67(53(3)4)47-61(91)49-71(81)69-39-59(89(25,26)51-83(8,9)10)45-77(79(69)95)93-74-42-56(86(17,18)19)30-34-64(74)65-35-31-57(43-75(65)93)87(20,21)22/h28-35,38-49,52-53,94-95H,27,36-37,50-51H2,1-26H3
• InChIKey: GMRDGNQHZNQHEN-UHFFFAOYSA-N
• XLogP: 25.62
• TPSA: 68.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1311.88
LogP ≤ 5	25.62
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-propan-2-ylphenoxy]propoxy]-5-fluoro-3-propan-2-ylphenyl]-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-propan-2-ylphenoxy]propoxy]-5-fluoro-3-propan-2-ylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol (CID 140693164) 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-propan-2-ylphenoxy]propoxy]-5-fluoro-3-propan-2-ylphenyl]-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-propan-2-ylphenoxy]propoxy]-5-fluoro-3-propan-2-ylphenyl]-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-propan-2-ylphenoxy]propoxy]-5-fluoro-3-propan-2-ylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol is CC(C)c1cc(F)cc(-c2cc(C(C)(C)CC(C)(C)C)cc(-n3c4cc(C(C)(C)C)ccc4c4ccc(C(C)(C)C)cc43)c2O)c1OCCCOc1c(-c2cc(C(C)(C)CC(C)(C)C)cc(-n3c4cc(C(C)(C)C)ccc4c4ccc(C(C)(C)C)cc43)c2O)cc(F)cc1C(C)C.

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-propan-2-ylphenoxy]propoxy]-5-fluoro-3-propan-2-ylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol?

The InChIKey is GMRDGNQHZNQHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C89H112F2N2O4/c1-52(2)66-46-60(90)48-70(68-38-58(88(23,24)50-82(5,6)7)44-76(78(68)94)92-72-40-54(84(11,12)13)28-32-62(72)63-33-29-55(41-73(63)92)85(14,15)16)80(66)96-36-27-37-97-81-67(53(3)4)47-61(91)49-71(81)69-39-59(89(25,26)51-83(8,9)10)45-77(79(69)95)93-74-42-56(86(17,18)19)30-34-64(74)65-35-31-57(43-75(65)93)87(20,21)22/h28-35,38-49,52-53,94-95H,27,36-37,50-51H2,1-26H3.

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-propan-2-ylphenoxy]propoxy]-5-fluoro-3-propan-2-ylphenyl]-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-propan-2-ylphenoxy]propoxy]-5-fluoro-3-propan-2-ylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol has a molecular weight of 1311.88 g/mol, XLogP of 25.62, 16 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-propan-2-ylphenoxy]propoxy]-5-fluoro-3-propan-2-ylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol is sourced from PubChem (CID 140693164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).