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]-2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol

C89H112FN3O4 — CID 140883475

IUPAC2-(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]-2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCc1cc(-c2cc(C(C)(C)CC(C)(C)C)cc(-n3c4cc(C(C)(C)C)ccc4c4ccc(C(C)(C)C)cc43)c2O)c(OCCCOc2c(C)cc(F)cc2-c2cc(C(C)(C)CC(C)(C)C)cc(-n3c4cc(C(C)(C)C)ccc4c4ccc(C(C)(C)C)cc43)c2O)c2c1CCN(C)C2
InChIInChI=1S/C89H112FN3O4/c1-53-40-69(67-41-59(88(21,22)51-82(3,4)5)47-76(78(67)94)92-72-43-55(84(9,10)11)27-31-63(72)64-32-28-56(44-73(64)92)85(12,13)14)81(71-50-91(25)36-35-62(53)71)97-38-26-37-96-80-54(2)39-61(90)49-70(80)68-42-60(89(23,24)52-83(6,7)8)48-77(79(68)95)93-74-45-57(86(15,16)17)29-33-65(74)66-34-30-58(46-75(66)93)87(18,19)20/h27-34,39-49,94-95H,26,35-38,50-52H2,1-25H3
InChIKeyACQYACXHFVNNOU-UHFFFAOYSA-N
MW1306.89 g/mol
LogP23.84
Rot. Bonds14

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]-2,5-dimethyl-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]-2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol (PubChem CID 140883475) has the molecular formula C89H112FN3O4 and a molecular weight of 1306.89 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]-2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol.

Molecular Properties

Compound Name2-(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]-2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol
PubChem CID140883475
Molecular FormulaC89H112FN3O4
Molecular Weight1306.89 g/mol
Exact Mass1305.86
IUPAC Name2-(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]-2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCc1cc(-c2cc(C(C)(C)CC(C)(C)C)cc(-n3c4cc(C(C)(C)C)ccc4c4ccc(C(C)(C)C)cc43)c2O)c(OCCCOc2c(C)cc(F)cc2-c2cc(C(C)(C)CC(C)(C)C)cc(-n3c4cc(C(C)(C)C)ccc4c4ccc(C(C)(C)C)cc43)c2O)c2c1CCN(C)C2
InChIInChI=1S/C89H112FN3O4/c1-53-40-69(67-41-59(88(21,22)51-82(3,4)5)47-76(78(67)94)92-72-43-55(84(9,10)11)27-31-63(72)64-32-28-56(44-73(64)92)85(12,13)14)81(71-50-91(25)36-35-62(53)71)97-38-26-37-96-80-54(2)39-61(90)49-70(80)68-42-60(89(23,24)52-83(6,7)8)48-77(79(68)95)93-74-45-57(86(15,16)17)29-33-65(74)66-34-30-58(46-75(66)93)87(18,19)20/h27-34,39-49,94-95H,26,35-38,50-52H2,1-25H3
InChIKeyACQYACXHFVNNOU-UHFFFAOYSA-N
XLogP23.84
TPSA72.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001306.89
LogP ≤ 523.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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]-2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(6-Methoxyindol-1-yl)methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol
CID 145977585
5-[(5-Methoxy-2-methylindol-1-yl)methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol
CID 145977618
rel-2a(2),2a(2)a(2)a(2)-[(1R,2R)-1,2-Cyclohexanediylbis(methyleneoxy)]bis[3-(9H-carbazol-9-yl)-5-methyl[1,1a(2)-biphenyl]-2-ol
CID 58219174
9-(4-(4-(10-(4-(4-(3,6-Dimethoxy-9H-carbazol-9-yl)butoxy)phenyl)-9-anthryl)phenoxy)butyl)-3,6-dimethoxy-9H-carbazole
CID 374568
4-[3-(4-Carbazol-9-ylphenyl)-3-[2-fluoro-4-(trifluoromethyl)phenyl]-8-methoxybenzo[f]chromen-6-yl]morpholine
CID 15509213
2-Carbazol-9-yl-6-[2-[3-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenoxy]propoxy]-5-fluorophenyl]-4-methylphenol
CID 20749780
2-[2-[3-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenoxy]propoxy]-5-fluorophenyl]-6-(9H-fluoren-9-yl)-4-methylphenol
CID 21026631
2-(3,6-Ditert-butylcarbazol-9-yl)-6-[2-[3-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4,6-difluorophenoxy]propoxy]-3,5-difluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 58516562
2-[5-Chloro-2-[3-[4-chloro-2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-6-fluorophenoxy]propoxy]-3-fluorophenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 58516576
9-[3-[2-[[2-[[2-[3-Carbazol-9-yl-5-(1-fluoroethyl)-2-methylphenyl]phenoxy]methyl]cyclohexyl]methoxy]phenyl]-2-methylphenyl]carbazole
CID 71155956
9-[3-[2-[[6-[[2-(3-Carbazol-9-yl-2,5-dimethylphenyl)phenoxy]methyl]cyclohex-3-en-1-yl]methoxy]phenyl]-5-(1-fluoroethyl)-2-methylphenyl]carbazole
CID 71155957
2-(3,6-Ditert-butylcarbazol-9-yl)-3-[3-[2-(3,6-ditert-butylcarbazol-9-yl)-4-(3-fluorophenyl)-3-hydroxy-6-(2,4,4-trimethylpentan-2-yl)phenoxy]butoxy]-6-(3-fluorophenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 87148181

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]-2,5-dimethyl-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]-2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol (CID 140883475) 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]-2,5-dimethyl-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]-2,5-dimethyl-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]-2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol is Cc1cc(-c2cc(C(C)(C)CC(C)(C)C)cc(-n3c4cc(C(C)(C)C)ccc4c4ccc(C(C)(C)C)cc43)c2O)c(OCCCOc2c(C)cc(F)cc2-c2cc(C(C)(C)CC(C)(C)C)cc(-n3c4cc(C(C)(C)C)ccc4c4ccc(C(C)(C)C)cc43)c2O)c2c1CCN(C)C2.
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]-2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol?
The InChIKey is ACQYACXHFVNNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C89H112FN3O4/c1-53-40-69(67-41-59(88(21,22)51-82(3,4)5)47-76(78(67)94)92-72-43-55(84(9,10)11)27-31-63(72)64-32-28-56(44-73(64)92)85(12,13)14)81(71-50-91(25)36-35-62(53)71)97-38-26-37-96-80-54(2)39-61(90)49-70(80)68-42-60(89(23,24)52-83(6,7)8)48-77(79(68)95)93-74-45-57(86(15,16)17)29-33-65(74)66-34-30-58(46-75(66)93)87(18,19)20/h27-34,39-49,94-95H,26,35-38,50-52H2,1-25H3.
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]-2,5-dimethyl-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]-2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol has a molecular weight of 1306.89 g/mol, XLogP of 23.84, 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]-2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol is sourced from PubChem (CID 140883475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).