carbanide;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[5-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenoxy]-3-methylpentoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;zirconium

C88H110F2N2O4Zr — CID 176623246

IUPACcarbanide;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[5-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenoxy]-3-methylpentoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;zirconium
SMILESCC(C[CH+]Oc1ccc(F)cc1-c1cc(C(C)(C)CC(C)(C)C)cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1O)C[CH+]Oc1ccc(F)cc1-c1cc(C(C)(C)CC(C)(C)C)cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1O.[CH3-].[CH3-].[Zr]
InChIInChI=1S/C86H102F2N2O4.2CH3.Zr/c1-52(36-38-93-75-34-28-59(87)48-65(75)67-44-57(85(20,21)50-79(2,3)4)46-73(77(67)91)89-69-30-24-53(81(8,9)10)40-61(69)62-41-54(82(11,12)13)25-31-70(62)89)37-39-94-76-35-29-60(88)49-66(76)68-45-58(86(22,23)51-80(5,6)7)47-74(78(68)92)90-71-32-26-55(83(14,15)16)42-63(71)64-43-56(84(17,18)19)27-33-72(64)90;;;/h24-35,38-49,52H,36-37,50-51H2,1-23H3;2*1H3;/q;2*-1;/p+2
InChIKeyXVFLXVJHFCBBET-UHFFFAOYSA-P
MW1389.08 g/mol
LogP25.62
Rot. Bonds16

About carbanide;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[5-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenoxy]-3-methylpentoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;zirconium

carbanide;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[5-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenoxy]-3-methylpentoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;zirconium (PubChem CID 176623246) has the molecular formula C88H110F2N2O4Zr and a molecular weight of 1389.08 g/mol. Its IUPAC name is carbanide;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[5-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenoxy]-3-methylpentoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;zirconium.

Molecular Properties

Compound Namecarbanide;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[5-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenoxy]-3-methylpentoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;zirconium
PubChem CID176623246
Molecular FormulaC88H110F2N2O4Zr
Molecular Weight1389.08 g/mol
Exact Mass1386.75
IUPAC Namecarbanide;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[5-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenoxy]-3-methylpentoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;zirconium
SMILESCC(C[CH+]Oc1ccc(F)cc1-c1cc(C(C)(C)CC(C)(C)C)cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1O)C[CH+]Oc1ccc(F)cc1-c1cc(C(C)(C)CC(C)(C)C)cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1O.[CH3-].[CH3-].[Zr]
InChIInChI=1S/C86H102F2N2O4.2CH3.Zr/c1-52(36-38-93-75-34-28-59(87)48-65(75)67-44-57(85(20,21)50-79(2,3)4)46-73(77(67)91)89-69-30-24-53(81(8,9)10)40-61(69)62-41-54(82(11,12)13)25-31-70(62)89)37-39-94-76-35-29-60(88)49-66(76)68-45-58(86(22,23)51-80(5,6)7)47-74(78(68)92)90-71-32-26-55(83(14,15)16)42-63(71)64-43-56(84(17,18)19)27-33-72(64)90;;;/h24-35,38-49,52H,36-37,50-51H2,1-23H3;2*1H3;/q;2*-1;/p+2
InChIKeyXVFLXVJHFCBBET-UHFFFAOYSA-P
XLogP25.62
TPSA68.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001389.08
LogP ≤ 525.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze carbanide;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[5-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenoxy]-3-methylpentoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;zirconium with MolForge

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Frequently Asked Questions

What is the IUPAC name of carbanide;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[5-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenoxy]-3-methylpentoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;zirconium?
The IUPAC name of carbanide;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[5-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenoxy]-3-methylpentoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;zirconium (CID 176623246) is carbanide;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[5-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenoxy]-3-methylpentoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;zirconium.
What is the SMILES notation for carbanide;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[5-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenoxy]-3-methylpentoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;zirconium?
The canonical SMILES for carbanide;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[5-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenoxy]-3-methylpentoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;zirconium is CC(C[CH+]Oc1ccc(F)cc1-c1cc(C(C)(C)CC(C)(C)C)cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1O)C[CH+]Oc1ccc(F)cc1-c1cc(C(C)(C)CC(C)(C)C)cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1O.[CH3-].[CH3-].[Zr].
What is the InChIKey of carbanide;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[5-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenoxy]-3-methylpentoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;zirconium?
The InChIKey is XVFLXVJHFCBBET-UHFFFAOYSA-P. The full InChI is InChI=1S/C86H102F2N2O4.2CH3.Zr/c1-52(36-38-93-75-34-28-59(87)48-65(75)67-44-57(85(20,21)50-79(2,3)4)46-73(77(67)91)89-69-30-24-53(81(8,9)10)40-61(69)62-41-54(82(11,12)13)25-31-70(62)89)37-39-94-76-35-29-60(88)49-66(76)68-45-58(86(22,23)51-80(5,6)7)47-74(78(68)92)90-71-32-26-55(83(14,15)16)42-63(71)64-43-56(84(17,18)19)27-33-72(64)90;;;/h24-35,38-49,52H,36-37,50-51H2,1-23H3;2*1H3;/q;2*-1;/p+2.
What are the key properties of carbanide;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[5-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenoxy]-3-methylpentoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;zirconium?
carbanide;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[5-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenoxy]-3-methylpentoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;zirconium has a molecular weight of 1389.08 g/mol, XLogP of 25.62, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[5-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenoxy]-3-methylpentoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;zirconium is sourced from PubChem (CID 176623246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).