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

C83H100F2N2O4 — CID 121282959

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-fluorophenoxy]propoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCC(C)(C)CC(C)(C)c1cc(-c2cc(F)ccc2OCCCOc2ccc(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/C83H100F2N2O4/c1-76(2,3)48-82(19,20)54-38-64(74(88)70(44-54)86-66-40-50(78(7,8)9)24-30-58(66)59-31-25-51(41-67(59)86)79(10,11)12)62-46-56(84)28-34-72(62)90-36-23-37-91-73-35-29-57(85)47-63(73)65-39-55(83(21,22)49-77(4,5)6)45-71(75(65)89)87-68-42-52(80(13,14)15)26-32-60(68)61-33-27-53(43-69(61)87)81(16,17)18/h24-35,38-47,88-89H,23,36-37,48-49H2,1-22H3
InChIKeyBVANVWAHMWVVCE-UHFFFAOYSA-N
MW1227.72 g/mol
LogP23.37
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-fluorophenoxy]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-fluorophenoxy]propoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol (PubChem CID 121282959) has the molecular formula C83H100F2N2O4 and a molecular weight of 1227.72 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-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-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenoxy]propoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
PubChem CID121282959
Molecular FormulaC83H100F2N2O4
Molecular Weight1227.72 g/mol
Exact Mass1226.77
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-fluorophenoxy]propoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCC(C)(C)CC(C)(C)c1cc(-c2cc(F)ccc2OCCCOc2ccc(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/C83H100F2N2O4/c1-76(2,3)48-82(19,20)54-38-64(74(88)70(44-54)86-66-40-50(78(7,8)9)24-30-58(66)59-31-25-51(41-67(59)86)79(10,11)12)62-46-56(84)28-34-72(62)90-36-23-37-91-73-35-29-57(85)47-63(73)65-39-55(83(21,22)49-77(4,5)6)45-71(75(65)89)87-68-42-52(80(13,14)15)26-32-60(68)61-33-27-53(43-69(61)87)81(16,17)18/h24-35,38-47,88-89H,23,36-37,48-49H2,1-22H3
InChIKeyBVANVWAHMWVVCE-UHFFFAOYSA-N
XLogP23.37
TPSA68.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001227.72
LogP ≤ 523.37
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-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-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-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-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenoxy]propoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol (CID 121282959) 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-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-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-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-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenoxy]propoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol is CC(C)(C)CC(C)(C)c1cc(-c2cc(F)ccc2OCCCOc2ccc(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-fluorophenoxy]propoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol?
The InChIKey is BVANVWAHMWVVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H100F2N2O4/c1-76(2,3)48-82(19,20)54-38-64(74(88)70(44-54)86-66-40-50(78(7,8)9)24-30-58(66)59-31-25-51(41-67(59)86)79(10,11)12)62-46-56(84)28-34-72(62)90-36-23-37-91-73-35-29-57(85)47-63(73)65-39-55(83(21,22)49-77(4,5)6)45-71(75(65)89)87-68-42-52(80(13,14)15)26-32-60(68)61-33-27-53(43-69(61)87)81(16,17)18/h24-35,38-47,88-89H,23,36-37,48-49H2,1-22H3.
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-fluorophenoxy]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-fluorophenoxy]propoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol has a molecular weight of 1227.72 g/mol, XLogP of 23.37, 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-fluorophenoxy]propoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol is sourced from PubChem (CID 121282959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).