2-[6-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-2-pyridinyl]-4,6-ditert-butylphenol;ethylbenzene;zirconium(3+)

C43H44F6NOZr — CID 135984584

IUPAC2-[6-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-2-pyridinyl]-4,6-ditert-butylphenol;ethylbenzene;zirconium(3+)
SMILESCC(C)(C)c1cc(-c2cccc(-c3[c-]c(C(F)(F)F)cc(C(F)(F)F)c3)n2)c(O)c(C(C)(C)C)c1.C[CH-]c1ccccc1.C[CH-]c1ccccc1.[Zr+3]
InChIInChI=1S/C27H26F6NO.2C8H9.Zr/c1-24(2,3)16-13-19(23(35)20(14-16)25(4,5)6)22-9-7-8-21(34-22)15-10-17(26(28,29)30)12-18(11-15)27(31,32)33;2*1-2-8-6-4-3-5-7-8;/h7-10,12-14,35H,1-6H3;2*2-7H,1H3;/q3*-1;+3
InChIKeyVKBIVYPHURULSV-UHFFFAOYSA-N
MW796.04 g/mol
LogP13.07
Rot. Bonds4

About 2-[6-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-2-pyridinyl]-4,6-ditert-butylphenol;ethylbenzene;zirconium(3+)

2-[6-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-2-pyridinyl]-4,6-ditert-butylphenol;ethylbenzene;zirconium(3+) (PubChem CID 135984584) has the molecular formula C43H44F6NOZr and a molecular weight of 796.04 g/mol. Its IUPAC name is 2-[6-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-2-pyridinyl]-4,6-ditert-butylphenol;ethylbenzene;zirconium(3+).

Molecular Properties

Compound Name2-[6-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-2-pyridinyl]-4,6-ditert-butylphenol;ethylbenzene;zirconium(3+)
PubChem CID135984584
Molecular FormulaC43H44F6NOZr
Molecular Weight796.04 g/mol
Exact Mass794.24
IUPAC Name2-[6-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-2-pyridinyl]-4,6-ditert-butylphenol;ethylbenzene;zirconium(3+)
SMILESCC(C)(C)c1cc(-c2cccc(-c3[c-]c(C(F)(F)F)cc(C(F)(F)F)c3)n2)c(O)c(C(C)(C)C)c1.C[CH-]c1ccccc1.C[CH-]c1ccccc1.[Zr+3]
InChIInChI=1S/C27H26F6NO.2C8H9.Zr/c1-24(2,3)16-13-19(23(35)20(14-16)25(4,5)6)22-9-7-8-21(34-22)15-10-17(26(28,29)30)12-18(11-15)27(31,32)33;2*1-2-8-6-4-3-5-7-8;/h7-10,12-14,35H,1-6H3;2*2-7H,1H3;/q3*-1;+3
InChIKeyVKBIVYPHURULSV-UHFFFAOYSA-N
XLogP13.07
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.04
LogP ≤ 513.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-2-pyridinyl]-4,6-ditert-butylphenol;ethylbenzene;zirconium(3+)?
The IUPAC name of 2-[6-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-2-pyridinyl]-4,6-ditert-butylphenol;ethylbenzene;zirconium(3+) (CID 135984584) is 2-[6-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-2-pyridinyl]-4,6-ditert-butylphenol;ethylbenzene;zirconium(3+).
What is the SMILES notation for 2-[6-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-2-pyridinyl]-4,6-ditert-butylphenol;ethylbenzene;zirconium(3+)?
The canonical SMILES for 2-[6-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-2-pyridinyl]-4,6-ditert-butylphenol;ethylbenzene;zirconium(3+) is CC(C)(C)c1cc(-c2cccc(-c3[c-]c(C(F)(F)F)cc(C(F)(F)F)c3)n2)c(O)c(C(C)(C)C)c1.C[CH-]c1ccccc1.C[CH-]c1ccccc1.[Zr+3].
What is the InChIKey of 2-[6-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-2-pyridinyl]-4,6-ditert-butylphenol;ethylbenzene;zirconium(3+)?
The InChIKey is VKBIVYPHURULSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F6NO.2C8H9.Zr/c1-24(2,3)16-13-19(23(35)20(14-16)25(4,5)6)22-9-7-8-21(34-22)15-10-17(26(28,29)30)12-18(11-15)27(31,32)33;2*1-2-8-6-4-3-5-7-8;/h7-10,12-14,35H,1-6H3;2*2-7H,1H3;/q3*-1;+3.
What are the key properties of 2-[6-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-2-pyridinyl]-4,6-ditert-butylphenol;ethylbenzene;zirconium(3+)?
2-[6-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-2-pyridinyl]-4,6-ditert-butylphenol;ethylbenzene;zirconium(3+) has a molecular weight of 796.04 g/mol, XLogP of 13.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-2-pyridinyl]-4,6-ditert-butylphenol;ethylbenzene;zirconium(3+) is sourced from PubChem (CID 135984584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).