[2-[3-(2-tert-butyl-7-methylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]-[(2S,4R)-4-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-6-ethyl-4-fluorophenyl]oxoniopentan-2-yl]oxidanium;carbanide;zirconium

C86H110F2N2O4Zr — CID 159393537

IUPAC[2-[3-(2-tert-butyl-7-methylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]-[(2S,4R)-4-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-6-ethyl-4-fluorophenyl]oxoniopentan-2-yl]oxidanium;carbanide;zirconium
SMILESCCc1cc(F)cc(-c2cc(C(C)(C)CC(C)(C)C)cc(-n3c4cc(C(C)(C)C)ccc4c4ccc(C(C)(C)C)cc43)c2O)c1[OH+][C@H](C)C[C@H](C)[OH+]c1ccc(F)cc1-c1cc(C(C)(C)CC(C)(C)C)cc(-n2c3cc(C)ccc3c3ccc(C(C)(C)C)cc32)c1O.[CH3-].[CH3-].[Zr]
InChIInChI=1S/C84H102F2N2O4.2CH3.Zr/c1-24-52-37-59(86)46-67(66-39-57(84(22,23)48-79(8,9)10)44-73(76(66)90)88-70-41-54(81(14,15)16)27-32-62(70)63-33-28-55(42-71(63)88)82(17,18)19)77(52)92-51(4)36-50(3)91-74-34-29-58(85)45-64(74)65-38-56(83(20,21)47-78(5,6)7)43-72(75(65)89)87-68-35-49(2)25-30-60(68)61-31-26-53(40-69(61)87)80(11,12)13;;;/h25-35,37-46,50-51,89-90H,24,36,47-48H2,1-23H3;2*1H3;/q;2*-1;/p+2/t50-,51+;;;/m0.../s1
InChIKeyQKJAIURSYNFNOQ-OXJCTGODSA-P
MW1365.06 g/mol
LogP24.34
Rot. Bonds15

About [2-[3-(2-tert-butyl-7-methylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]-[(2S,4R)-4-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-6-ethyl-4-fluorophenyl]oxoniopentan-2-yl]oxidanium;carbanide;zirconium

[2-[3-(2-tert-butyl-7-methylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]-[(2S,4R)-4-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-6-ethyl-4-fluorophenyl]oxoniopentan-2-yl]oxidanium;carbanide;zirconium (PubChem CID 159393537) has the molecular formula C86H110F2N2O4Zr and a molecular weight of 1365.06 g/mol. Its IUPAC name is [2-[3-(2-tert-butyl-7-methylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]-[(2S,4R)-4-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-6-ethyl-4-fluorophenyl]oxoniopentan-2-yl]oxidanium;carbanide;zirconium.

Molecular Properties

Compound Name[2-[3-(2-tert-butyl-7-methylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]-[(2S,4R)-4-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-6-ethyl-4-fluorophenyl]oxoniopentan-2-yl]oxidanium;carbanide;zirconium
PubChem CID159393537
Molecular FormulaC86H110F2N2O4Zr
Molecular Weight1365.06 g/mol
Exact Mass1362.75
IUPAC Name[2-[3-(2-tert-butyl-7-methylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]-[(2S,4R)-4-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-6-ethyl-4-fluorophenyl]oxoniopentan-2-yl]oxidanium;carbanide;zirconium
SMILESCCc1cc(F)cc(-c2cc(C(C)(C)CC(C)(C)C)cc(-n3c4cc(C(C)(C)C)ccc4c4ccc(C(C)(C)C)cc43)c2O)c1[OH+][C@H](C)C[C@H](C)[OH+]c1ccc(F)cc1-c1cc(C(C)(C)CC(C)(C)C)cc(-n2c3cc(C)ccc3c3ccc(C(C)(C)C)cc32)c1O.[CH3-].[CH3-].[Zr]
InChIInChI=1S/C84H102F2N2O4.2CH3.Zr/c1-24-52-37-59(86)46-67(66-39-57(84(22,23)48-79(8,9)10)44-73(76(66)90)88-70-41-54(81(14,15)16)27-32-62(70)63-33-28-55(42-71(63)88)82(17,18)19)77(52)92-51(4)36-50(3)91-74-34-29-58(85)45-64(74)65-38-56(83(20,21)47-78(5,6)7)43-72(75(65)89)87-68-35-49(2)25-30-60(68)61-31-26-53(40-69(61)87)80(11,12)13;;;/h25-35,37-46,50-51,89-90H,24,36,47-48H2,1-23H3;2*1H3;/q;2*-1;/p+2/t50-,51+;;;/m0.../s1
InChIKeyQKJAIURSYNFNOQ-OXJCTGODSA-P
XLogP24.34
TPSA75.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001365.06
LogP ≤ 524.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-[3-(2-tert-butyl-7-methylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]-[(2S,4R)-4-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-6-ethyl-4-fluorophenyl]oxoniopentan-2-yl]oxidanium;carbanide;zirconium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[3-(2-tert-butyl-7-methylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]-[(2S,4R)-4-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-6-ethyl-4-fluorophenyl]oxoniopentan-2-yl]oxidanium;carbanide;zirconium?
The IUPAC name of [2-[3-(2-tert-butyl-7-methylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]-[(2S,4R)-4-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-6-ethyl-4-fluorophenyl]oxoniopentan-2-yl]oxidanium;carbanide;zirconium (CID 159393537) is [2-[3-(2-tert-butyl-7-methylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]-[(2S,4R)-4-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-6-ethyl-4-fluorophenyl]oxoniopentan-2-yl]oxidanium;carbanide;zirconium.
What is the SMILES notation for [2-[3-(2-tert-butyl-7-methylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]-[(2S,4R)-4-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-6-ethyl-4-fluorophenyl]oxoniopentan-2-yl]oxidanium;carbanide;zirconium?
The canonical SMILES for [2-[3-(2-tert-butyl-7-methylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]-[(2S,4R)-4-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-6-ethyl-4-fluorophenyl]oxoniopentan-2-yl]oxidanium;carbanide;zirconium is CCc1cc(F)cc(-c2cc(C(C)(C)CC(C)(C)C)cc(-n3c4cc(C(C)(C)C)ccc4c4ccc(C(C)(C)C)cc43)c2O)c1[OH+][C@H](C)C[C@H](C)[OH+]c1ccc(F)cc1-c1cc(C(C)(C)CC(C)(C)C)cc(-n2c3cc(C)ccc3c3ccc(C(C)(C)C)cc32)c1O.[CH3-].[CH3-].[Zr].
What is the InChIKey of [2-[3-(2-tert-butyl-7-methylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]-[(2S,4R)-4-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-6-ethyl-4-fluorophenyl]oxoniopentan-2-yl]oxidanium;carbanide;zirconium?
The InChIKey is QKJAIURSYNFNOQ-OXJCTGODSA-P. The full InChI is InChI=1S/C84H102F2N2O4.2CH3.Zr/c1-24-52-37-59(86)46-67(66-39-57(84(22,23)48-79(8,9)10)44-73(76(66)90)88-70-41-54(81(14,15)16)27-32-62(70)63-33-28-55(42-71(63)88)82(17,18)19)77(52)92-51(4)36-50(3)91-74-34-29-58(85)45-64(74)65-38-56(83(20,21)47-78(5,6)7)43-72(75(65)89)87-68-35-49(2)25-30-60(68)61-31-26-53(40-69(61)87)80(11,12)13;;;/h25-35,37-46,50-51,89-90H,24,36,47-48H2,1-23H3;2*1H3;/q;2*-1;/p+2/t50-,51+;;;/m0.../s1.
What are the key properties of [2-[3-(2-tert-butyl-7-methylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]-[(2S,4R)-4-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-6-ethyl-4-fluorophenyl]oxoniopentan-2-yl]oxidanium;carbanide;zirconium?
[2-[3-(2-tert-butyl-7-methylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]-[(2S,4R)-4-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-6-ethyl-4-fluorophenyl]oxoniopentan-2-yl]oxidanium;carbanide;zirconium has a molecular weight of 1365.06 g/mol, XLogP of 24.34, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(2-tert-butyl-7-methylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]-[(2S,4R)-4-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-6-ethyl-4-fluorophenyl]oxoniopentan-2-yl]oxidanium;carbanide;zirconium is sourced from PubChem (CID 159393537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).