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]-4,6-difluorophenoxy]propoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol

C83H99F3N2O4 — CID 121290065

IUPAC2-(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]-4,6-difluorophenoxy]propoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCC(C)(C)CC(C)(C)c1cc(-c2cc(F)ccc2OCCCOc2c(F)cc(F)cc2-c2cc(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/C83H99F3N2O4/c1-76(2,3)47-82(19,20)53-36-62(73(89)70(42-53)87-66-38-49(78(7,8)9)24-29-57(66)58-30-25-50(39-67(58)87)79(10,11)12)61-44-55(84)28-33-72(61)91-34-23-35-92-75-64(45-56(85)46-65(75)86)63-37-54(83(21,22)48-77(4,5)6)43-71(74(63)90)88-68-40-51(80(13,14)15)26-31-59(68)60-32-27-52(41-69(60)88)81(16,17)18/h24-33,36-46,89-90H,23,34-35,47-48H2,1-22H3
InChIKeyOESVITCPKJAQHY-UHFFFAOYSA-N
MW1245.71 g/mol
LogP23.51
Rot. Bonds14

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]-4,6-difluorophenoxy]propoxy]-5-fluorophenyl]-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]-4,6-difluorophenoxy]propoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol (PubChem CID 121290065) has the molecular formula C83H99F3N2O4 and a molecular weight of 1245.71 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]-4,6-difluorophenoxy]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-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4,6-difluorophenoxy]propoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
PubChem CID121290065
Molecular FormulaC83H99F3N2O4
Molecular Weight1245.71 g/mol
Exact Mass1244.76
IUPAC Name2-(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]-4,6-difluorophenoxy]propoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCC(C)(C)CC(C)(C)c1cc(-c2cc(F)ccc2OCCCOc2c(F)cc(F)cc2-c2cc(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/C83H99F3N2O4/c1-76(2,3)47-82(19,20)53-36-62(73(89)70(42-53)87-66-38-49(78(7,8)9)24-29-57(66)58-30-25-50(39-67(58)87)79(10,11)12)61-44-55(84)28-33-72(61)91-34-23-35-92-75-64(45-56(85)46-65(75)86)63-37-54(83(21,22)48-77(4,5)6)43-71(74(63)90)88-68-40-51(80(13,14)15)26-31-59(68)60-32-27-52(41-69(60)88)81(16,17)18/h24-33,36-46,89-90H,23,34-35,47-48H2,1-22H3
InChIKeyOESVITCPKJAQHY-UHFFFAOYSA-N
XLogP23.51
TPSA68.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001245.71
LogP ≤ 523.51
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-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4,6-difluorophenoxy]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-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4,6-difluorophenoxy]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-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4,6-difluorophenoxy]propoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol (CID 121290065) 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]-4,6-difluorophenoxy]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-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4,6-difluorophenoxy]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-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4,6-difluorophenoxy]propoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol is CC(C)(C)CC(C)(C)c1cc(-c2cc(F)ccc2OCCCOc2c(F)cc(F)cc2-c2cc(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-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4,6-difluorophenoxy]propoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol?
The InChIKey is OESVITCPKJAQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H99F3N2O4/c1-76(2,3)47-82(19,20)53-36-62(73(89)70(42-53)87-66-38-49(78(7,8)9)24-29-57(66)58-30-25-50(39-67(58)87)79(10,11)12)61-44-55(84)28-33-72(61)91-34-23-35-92-75-64(45-56(85)46-65(75)86)63-37-54(83(21,22)48-77(4,5)6)43-71(74(63)90)88-68-40-51(80(13,14)15)26-31-59(68)60-32-27-52(41-69(60)88)81(16,17)18/h24-33,36-46,89-90H,23,34-35,47-48H2,1-22H3.
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]-4,6-difluorophenoxy]propoxy]-5-fluorophenyl]-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]-4,6-difluorophenoxy]propoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol has a molecular weight of 1245.71 g/mol, XLogP of 23.51, 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]-4,6-difluorophenoxy]propoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol is sourced from PubChem (CID 121290065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).