carbanide;2-[3,6-ditert-butyl-10-(3,5-ditert-butylphenyl)anthracen-9-yl]-6-[2-[3-[2-[3-[3,6-ditert-butyl-10-(3,5-ditert-butylphenyl)anthracen-9-yl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;zirconium(2+)

C119H152F2O4Zr — CID 176590255

IUPACcarbanide;2-[3,6-ditert-butyl-10-(3,5-ditert-butylphenyl)anthracen-9-yl]-6-[2-[3-[2-[3-[3,6-ditert-butyl-10-(3,5-ditert-butylphenyl)anthracen-9-yl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;zirconium(2+)
SMILESCc1cc(F)cc(-c2cc(C(C)(C)CC(C)(C)C)cc(-c3c4ccc(C(C)(C)C)cc4c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc(C(C)(C)C)ccc34)c2O)c1OCCCOc1c(C)cc(F)cc1-c1cc(C(C)(C)CC(C)(C)C)cc(-c2c3ccc(C(C)(C)C)cc3c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3cc(C(C)(C)C)ccc23)c1O.[CH3-].[CH3-].[Zr+2]
InChIInChI=1S/C117H146F2O4.2CH3.Zr/c1-68-48-82(118)64-94(92-60-80(116(33,34)66-106(3,4)5)62-96(102(92)120)100-84-42-38-72(108(9,10)11)56-88(84)98(89-57-73(109(12,13)14)39-43-85(89)100)70-50-76(112(21,22)23)54-77(51-70)113(24,25)26)104(68)122-46-37-47-123-105-69(2)49-83(119)65-95(105)93-61-81(117(35,36)67-107(6,7)8)63-97(103(93)121)101-86-44-40-74(110(15,16)17)58-90(86)99(91-59-75(111(18,19)20)41-45-87(91)101)71-52-78(114(27,28)29)55-79(53-71)115(30,31)32;;;/h38-45,48-65,120-121H,37,46-47,66-67H2,1-36H3;2*1H3;/q;2*-1;+2
InChIKeyJLPLORHZYFPZJI-UHFFFAOYSA-N
MW1775.74 g/mol
LogP35.16
Rot. Bonds16

About carbanide;2-[3,6-ditert-butyl-10-(3,5-ditert-butylphenyl)anthracen-9-yl]-6-[2-[3-[2-[3-[3,6-ditert-butyl-10-(3,5-ditert-butylphenyl)anthracen-9-yl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;zirconium(2+)

carbanide;2-[3,6-ditert-butyl-10-(3,5-ditert-butylphenyl)anthracen-9-yl]-6-[2-[3-[2-[3-[3,6-ditert-butyl-10-(3,5-ditert-butylphenyl)anthracen-9-yl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;zirconium(2+) (PubChem CID 176590255) has the molecular formula C119H152F2O4Zr and a molecular weight of 1775.74 g/mol. Its IUPAC name is carbanide;2-[3,6-ditert-butyl-10-(3,5-ditert-butylphenyl)anthracen-9-yl]-6-[2-[3-[2-[3-[3,6-ditert-butyl-10-(3,5-ditert-butylphenyl)anthracen-9-yl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;zirconium(2+).

Molecular Properties

Compound Namecarbanide;2-[3,6-ditert-butyl-10-(3,5-ditert-butylphenyl)anthracen-9-yl]-6-[2-[3-[2-[3-[3,6-ditert-butyl-10-(3,5-ditert-butylphenyl)anthracen-9-yl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;zirconium(2+)
PubChem CID176590255
Molecular FormulaC119H152F2O4Zr
Molecular Weight1775.74 g/mol
Exact Mass1773.07
IUPAC Namecarbanide;2-[3,6-ditert-butyl-10-(3,5-ditert-butylphenyl)anthracen-9-yl]-6-[2-[3-[2-[3-[3,6-ditert-butyl-10-(3,5-ditert-butylphenyl)anthracen-9-yl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;zirconium(2+)
SMILESCc1cc(F)cc(-c2cc(C(C)(C)CC(C)(C)C)cc(-c3c4ccc(C(C)(C)C)cc4c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc(C(C)(C)C)ccc34)c2O)c1OCCCOc1c(C)cc(F)cc1-c1cc(C(C)(C)CC(C)(C)C)cc(-c2c3ccc(C(C)(C)C)cc3c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3cc(C(C)(C)C)ccc23)c1O.[CH3-].[CH3-].[Zr+2]
InChIInChI=1S/C117H146F2O4.2CH3.Zr/c1-68-48-82(118)64-94(92-60-80(116(33,34)66-106(3,4)5)62-96(102(92)120)100-84-42-38-72(108(9,10)11)56-88(84)98(89-57-73(109(12,13)14)39-43-85(89)100)70-50-76(112(21,22)23)54-77(51-70)113(24,25)26)104(68)122-46-37-47-123-105-69(2)49-83(119)65-95(105)93-61-81(117(35,36)67-107(6,7)8)63-97(103(93)121)101-86-44-40-74(110(15,16)17)58-90(86)99(91-59-75(111(18,19)20)41-45-87(91)101)71-52-78(114(27,28)29)55-79(53-71)115(30,31)32;;;/h38-45,48-65,120-121H,37,46-47,66-67H2,1-36H3;2*1H3;/q;2*-1;+2
InChIKeyJLPLORHZYFPZJI-UHFFFAOYSA-N
XLogP35.16
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms126
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001775.74
LogP ≤ 535.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze carbanide;2-[3,6-ditert-butyl-10-(3,5-ditert-butylphenyl)anthracen-9-yl]-6-[2-[3-[2-[3-[3,6-ditert-butyl-10-(3,5-ditert-butylphenyl)anthracen-9-yl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;zirconium(2+) with MolForge

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Frequently Asked Questions

What is the IUPAC name of carbanide;2-[3,6-ditert-butyl-10-(3,5-ditert-butylphenyl)anthracen-9-yl]-6-[2-[3-[2-[3-[3,6-ditert-butyl-10-(3,5-ditert-butylphenyl)anthracen-9-yl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;zirconium(2+)?
The IUPAC name of carbanide;2-[3,6-ditert-butyl-10-(3,5-ditert-butylphenyl)anthracen-9-yl]-6-[2-[3-[2-[3-[3,6-ditert-butyl-10-(3,5-ditert-butylphenyl)anthracen-9-yl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;zirconium(2+) (CID 176590255) is carbanide;2-[3,6-ditert-butyl-10-(3,5-ditert-butylphenyl)anthracen-9-yl]-6-[2-[3-[2-[3-[3,6-ditert-butyl-10-(3,5-ditert-butylphenyl)anthracen-9-yl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;zirconium(2+).
What is the SMILES notation for carbanide;2-[3,6-ditert-butyl-10-(3,5-ditert-butylphenyl)anthracen-9-yl]-6-[2-[3-[2-[3-[3,6-ditert-butyl-10-(3,5-ditert-butylphenyl)anthracen-9-yl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;zirconium(2+)?
The canonical SMILES for carbanide;2-[3,6-ditert-butyl-10-(3,5-ditert-butylphenyl)anthracen-9-yl]-6-[2-[3-[2-[3-[3,6-ditert-butyl-10-(3,5-ditert-butylphenyl)anthracen-9-yl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;zirconium(2+) is Cc1cc(F)cc(-c2cc(C(C)(C)CC(C)(C)C)cc(-c3c4ccc(C(C)(C)C)cc4c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc(C(C)(C)C)ccc34)c2O)c1OCCCOc1c(C)cc(F)cc1-c1cc(C(C)(C)CC(C)(C)C)cc(-c2c3ccc(C(C)(C)C)cc3c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3cc(C(C)(C)C)ccc23)c1O.[CH3-].[CH3-].[Zr+2].
What is the InChIKey of carbanide;2-[3,6-ditert-butyl-10-(3,5-ditert-butylphenyl)anthracen-9-yl]-6-[2-[3-[2-[3-[3,6-ditert-butyl-10-(3,5-ditert-butylphenyl)anthracen-9-yl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;zirconium(2+)?
The InChIKey is JLPLORHZYFPZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C117H146F2O4.2CH3.Zr/c1-68-48-82(118)64-94(92-60-80(116(33,34)66-106(3,4)5)62-96(102(92)120)100-84-42-38-72(108(9,10)11)56-88(84)98(89-57-73(109(12,13)14)39-43-85(89)100)70-50-76(112(21,22)23)54-77(51-70)113(24,25)26)104(68)122-46-37-47-123-105-69(2)49-83(119)65-95(105)93-61-81(117(35,36)67-107(6,7)8)63-97(103(93)121)101-86-44-40-74(110(15,16)17)58-90(86)99(91-59-75(111(18,19)20)41-45-87(91)101)71-52-78(114(27,28)29)55-79(53-71)115(30,31)32;;;/h38-45,48-65,120-121H,37,46-47,66-67H2,1-36H3;2*1H3;/q;2*-1;+2.
What are the key properties of carbanide;2-[3,6-ditert-butyl-10-(3,5-ditert-butylphenyl)anthracen-9-yl]-6-[2-[3-[2-[3-[3,6-ditert-butyl-10-(3,5-ditert-butylphenyl)anthracen-9-yl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;zirconium(2+)?
carbanide;2-[3,6-ditert-butyl-10-(3,5-ditert-butylphenyl)anthracen-9-yl]-6-[2-[3-[2-[3-[3,6-ditert-butyl-10-(3,5-ditert-butylphenyl)anthracen-9-yl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;zirconium(2+) has a molecular weight of 1775.74 g/mol, XLogP of 35.16, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;2-[3,6-ditert-butyl-10-(3,5-ditert-butylphenyl)anthracen-9-yl]-6-[2-[3-[2-[3-[3,6-ditert-butyl-10-(3,5-ditert-butylphenyl)anthracen-9-yl]-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;zirconium(2+) is sourced from PubChem (CID 176590255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).