2-(2,7-ditert-butylcarbazol-9-yl)-6-[8-[3-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol

C88H110FN3O4 — CID 153465535

About 2-(2,7-ditert-butylcarbazol-9-yl)-6-[8-[3-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol

2-(2,7-ditert-butylcarbazol-9-yl)-6-[8-[3-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol (PubChem CID 153465535) has the molecular formula C88H110FN3O4 and a molecular weight of 1292.86 g/mol. Its IUPAC name is 2-(2,7-ditert-butylcarbazol-9-yl)-6-[8-[3-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol.

Molecular Properties

• Compound Name: 2-(2,7-ditert-butylcarbazol-9-yl)-6-[8-[3-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol
• PubChem CID: 153465535
• Molecular Formula: C88H110FN3O4
• Molecular Weight: 1292.86 g/mol
• Exact Mass: 1291.85
• IUPAC Name: 2-(2,7-ditert-butylcarbazol-9-yl)-6-[8-[3-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-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(-c2cc(C(C)(C)CC(C)(C)C)cc(-n3c4cc(C(C)(C)C)ccc4c4ccc(C(C)(C)C)cc43)c2O)ccc2c1CN(C)CC2
• InChI: InChI=1S/C88H110FN3O4/c1-53-40-61(89)49-69(68-42-60(88(22,23)52-82(5,6)7)48-76(78(68)94)92-73-45-57(85(14,15)16)29-34-64(73)65-35-30-58(46-74(65)92)86(17,18)19)79(53)95-38-25-39-96-80-66(31-26-54-36-37-90(24)50-70(54)80)67-41-59(87(20,21)51-81(2,3)4)47-75(77(67)93)91-71-43-55(83(8,9)10)27-32-62(71)63-33-28-56(44-72(63)91)84(11,12)13/h26-35,40-49,93-94H,25,36-39,50-52H2,1-24H3
• InChIKey: FZWDSGAMZBQTHS-UHFFFAOYSA-N
• XLogP: 23.53
• TPSA: 72.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1292.86
LogP ≤ 5	23.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[8-[3-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol?

The IUPAC name of 2-(2,7-ditert-butylcarbazol-9-yl)-6-[8-[3-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol (CID 153465535) is 2-(2,7-ditert-butylcarbazol-9-yl)-6-[8-[3-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol.

What is the SMILES notation for 2-(2,7-ditert-butylcarbazol-9-yl)-6-[8-[3-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol?

The canonical SMILES for 2-(2,7-ditert-butylcarbazol-9-yl)-6-[8-[3-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-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(-c2cc(C(C)(C)CC(C)(C)C)cc(-n3c4cc(C(C)(C)C)ccc4c4ccc(C(C)(C)C)cc43)c2O)ccc2c1CN(C)CC2.

What is the InChIKey of 2-(2,7-ditert-butylcarbazol-9-yl)-6-[8-[3-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol?

The InChIKey is FZWDSGAMZBQTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H110FN3O4/c1-53-40-61(89)49-69(68-42-60(88(22,23)52-82(5,6)7)48-76(78(68)94)92-73-45-57(85(14,15)16)29-34-64(73)65-35-30-58(46-74(65)92)86(17,18)19)79(53)95-38-25-39-96-80-66(31-26-54-36-37-90(24)50-70(54)80)67-41-59(87(20,21)51-81(2,3)4)47-75(77(67)93)91-71-43-55(83(8,9)10)27-32-62(71)63-33-28-56(44-72(63)91)84(11,12)13/h26-35,40-49,93-94H,25,36-39,50-52H2,1-24H3.

What are the key properties of 2-(2,7-ditert-butylcarbazol-9-yl)-6-[8-[3-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol?

2-(2,7-ditert-butylcarbazol-9-yl)-6-[8-[3-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol has a molecular weight of 1292.86 g/mol, XLogP of 23.53, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,7-ditert-butylcarbazol-9-yl)-6-[8-[3-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol is sourced from PubChem (CID 153465535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).