2-(2,7-ditert-butylcarbazol-9-yl)-6-[2-[3-[2-[5-(2,7-ditert-butylcarbazol-9-yl)-3-fluoro-6-hydroxy-3-(2,4,4-trimethylpentan-2-yl)cyclohexa-1,5-dien-1-yl]-6-fluorophenoxy]propoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol

C83H101F3N2O4 — CID 121282952

IUPAC2-(2,7-ditert-butylcarbazol-9-yl)-6-[2-[3-[2-[5-(2,7-ditert-butylcarbazol-9-yl)-3-fluoro-6-hydroxy-3-(2,4,4-trimethylpentan-2-yl)cyclohexa-1,5-dien-1-yl]-6-fluorophenoxy]propoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCC(C)(C)CC(C)(C)c1cc(-c2cc(F)ccc2OCCCOc2c(F)cccc2C2=CC(F)(C(C)(C)CC(C)(C)C)CC(n3c4cc(C(C)(C)C)ccc4c4ccc(C(C)(C)C)cc43)=C2O)c(O)c(-n2c3cc(C(C)(C)C)ccc3c3ccc(C(C)(C)C)cc32)c1
InChIInChI=1S/C83H101F3N2O4/c1-75(2,3)48-81(19,20)54-39-62(72(89)69(44-54)87-65-40-50(77(7,8)9)27-32-56(65)57-33-28-51(41-66(57)87)78(10,11)12)61-45-55(84)31-36-71(61)91-37-24-38-92-74-60(25-23-26-64(74)85)63-46-83(86,82(21,22)49-76(4,5)6)47-70(73(63)90)88-67-42-52(79(13,14)15)29-34-58(67)59-35-30-53(43-68(59)88)80(16,17)18/h23,25-36,39-46,89-90H,24,37-38,47-49H2,1-22H3
InChIKeyYIFVGVQOPSHLRQ-UHFFFAOYSA-N
MW1247.72 g/mol
LogP23.68
Rot. Bonds14

About 2-(2,7-ditert-butylcarbazol-9-yl)-6-[2-[3-[2-[5-(2,7-ditert-butylcarbazol-9-yl)-3-fluoro-6-hydroxy-3-(2,4,4-trimethylpentan-2-yl)cyclohexa-1,5-dien-1-yl]-6-fluorophenoxy]propoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol

2-(2,7-ditert-butylcarbazol-9-yl)-6-[2-[3-[2-[5-(2,7-ditert-butylcarbazol-9-yl)-3-fluoro-6-hydroxy-3-(2,4,4-trimethylpentan-2-yl)cyclohexa-1,5-dien-1-yl]-6-fluorophenoxy]propoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol (PubChem CID 121282952) has the molecular formula C83H101F3N2O4 and a molecular weight of 1247.72 g/mol. Its IUPAC name is 2-(2,7-ditert-butylcarbazol-9-yl)-6-[2-[3-[2-[5-(2,7-ditert-butylcarbazol-9-yl)-3-fluoro-6-hydroxy-3-(2,4,4-trimethylpentan-2-yl)cyclohexa-1,5-dien-1-yl]-6-fluorophenoxy]propoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol.

Molecular Properties

Compound Name2-(2,7-ditert-butylcarbazol-9-yl)-6-[2-[3-[2-[5-(2,7-ditert-butylcarbazol-9-yl)-3-fluoro-6-hydroxy-3-(2,4,4-trimethylpentan-2-yl)cyclohexa-1,5-dien-1-yl]-6-fluorophenoxy]propoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
PubChem CID121282952
Molecular FormulaC83H101F3N2O4
Molecular Weight1247.72 g/mol
Exact Mass1246.77
IUPAC Name2-(2,7-ditert-butylcarbazol-9-yl)-6-[2-[3-[2-[5-(2,7-ditert-butylcarbazol-9-yl)-3-fluoro-6-hydroxy-3-(2,4,4-trimethylpentan-2-yl)cyclohexa-1,5-dien-1-yl]-6-fluorophenoxy]propoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCC(C)(C)CC(C)(C)c1cc(-c2cc(F)ccc2OCCCOc2c(F)cccc2C2=CC(F)(C(C)(C)CC(C)(C)C)CC(n3c4cc(C(C)(C)C)ccc4c4ccc(C(C)(C)C)cc43)=C2O)c(O)c(-n2c3cc(C(C)(C)C)ccc3c3ccc(C(C)(C)C)cc32)c1
InChIInChI=1S/C83H101F3N2O4/c1-75(2,3)48-81(19,20)54-39-62(72(89)69(44-54)87-65-40-50(77(7,8)9)27-32-56(65)57-33-28-51(41-66(57)87)78(10,11)12)61-45-55(84)31-36-71(61)91-37-24-38-92-74-60(25-23-26-64(74)85)63-46-83(86,82(21,22)49-76(4,5)6)47-70(73(63)90)88-67-42-52(79(13,14)15)29-34-58(67)59-35-30-53(43-68(59)88)80(16,17)18/h23,25-36,39-46,89-90H,24,37-38,47-49H2,1-22H3
InChIKeyYIFVGVQOPSHLRQ-UHFFFAOYSA-N
XLogP23.68
TPSA68.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001247.72
LogP ≤ 523.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(2,7-ditert-butylcarbazol-9-yl)-6-[2-[3-[2-[5-(2,7-ditert-butylcarbazol-9-yl)-3-fluoro-6-hydroxy-3-(2,4,4-trimethylpentan-2-yl)cyclohexa-1,5-dien-1-yl]-6-fluorophenoxy]propoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,7-ditert-butylcarbazol-9-yl)-6-[2-[3-[2-[5-(2,7-ditert-butylcarbazol-9-yl)-3-fluoro-6-hydroxy-3-(2,4,4-trimethylpentan-2-yl)cyclohexa-1,5-dien-1-yl]-6-fluorophenoxy]propoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol?
The IUPAC name of 2-(2,7-ditert-butylcarbazol-9-yl)-6-[2-[3-[2-[5-(2,7-ditert-butylcarbazol-9-yl)-3-fluoro-6-hydroxy-3-(2,4,4-trimethylpentan-2-yl)cyclohexa-1,5-dien-1-yl]-6-fluorophenoxy]propoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol (CID 121282952) is 2-(2,7-ditert-butylcarbazol-9-yl)-6-[2-[3-[2-[5-(2,7-ditert-butylcarbazol-9-yl)-3-fluoro-6-hydroxy-3-(2,4,4-trimethylpentan-2-yl)cyclohexa-1,5-dien-1-yl]-6-fluorophenoxy]propoxy]-5-fluorophenyl]-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-[5-(2,7-ditert-butylcarbazol-9-yl)-3-fluoro-6-hydroxy-3-(2,4,4-trimethylpentan-2-yl)cyclohexa-1,5-dien-1-yl]-6-fluorophenoxy]propoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol?
The canonical SMILES for 2-(2,7-ditert-butylcarbazol-9-yl)-6-[2-[3-[2-[5-(2,7-ditert-butylcarbazol-9-yl)-3-fluoro-6-hydroxy-3-(2,4,4-trimethylpentan-2-yl)cyclohexa-1,5-dien-1-yl]-6-fluorophenoxy]propoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol is CC(C)(C)CC(C)(C)c1cc(-c2cc(F)ccc2OCCCOc2c(F)cccc2C2=CC(F)(C(C)(C)CC(C)(C)C)CC(n3c4cc(C(C)(C)C)ccc4c4ccc(C(C)(C)C)cc43)=C2O)c(O)c(-n2c3cc(C(C)(C)C)ccc3c3ccc(C(C)(C)C)cc32)c1.
What is the InChIKey of 2-(2,7-ditert-butylcarbazol-9-yl)-6-[2-[3-[2-[5-(2,7-ditert-butylcarbazol-9-yl)-3-fluoro-6-hydroxy-3-(2,4,4-trimethylpentan-2-yl)cyclohexa-1,5-dien-1-yl]-6-fluorophenoxy]propoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol?
The InChIKey is YIFVGVQOPSHLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H101F3N2O4/c1-75(2,3)48-81(19,20)54-39-62(72(89)69(44-54)87-65-40-50(77(7,8)9)27-32-56(65)57-33-28-51(41-66(57)87)78(10,11)12)61-45-55(84)31-36-71(61)91-37-24-38-92-74-60(25-23-26-64(74)85)63-46-83(86,82(21,22)49-76(4,5)6)47-70(73(63)90)88-67-42-52(79(13,14)15)29-34-58(67)59-35-30-53(43-68(59)88)80(16,17)18/h23,25-36,39-46,89-90H,24,37-38,47-49H2,1-22H3.
What are the key properties of 2-(2,7-ditert-butylcarbazol-9-yl)-6-[2-[3-[2-[5-(2,7-ditert-butylcarbazol-9-yl)-3-fluoro-6-hydroxy-3-(2,4,4-trimethylpentan-2-yl)cyclohexa-1,5-dien-1-yl]-6-fluorophenoxy]propoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol?
2-(2,7-ditert-butylcarbazol-9-yl)-6-[2-[3-[2-[5-(2,7-ditert-butylcarbazol-9-yl)-3-fluoro-6-hydroxy-3-(2,4,4-trimethylpentan-2-yl)cyclohexa-1,5-dien-1-yl]-6-fluorophenoxy]propoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol has a molecular weight of 1247.72 g/mol, XLogP of 23.68, 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-[5-(2,7-ditert-butylcarbazol-9-yl)-3-fluoro-6-hydroxy-3-(2,4,4-trimethylpentan-2-yl)cyclohexa-1,5-dien-1-yl]-6-fluorophenoxy]propoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol is sourced from PubChem (CID 121282952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).