bis(3,5-ditert-butylphenolate);2-methyl-1,3-dihydrocyclopenta[a]naphthalen-1-ide;zirconium(3+)

C42H53O2Zr — CID 160899247

IUPACbis(3,5-ditert-butylphenolate);2-methyl-1,3-dihydrocyclopenta[a]naphthalen-1-ide;zirconium(3+)
SMILESCC(C)(C)c1cc([O-])cc(C(C)(C)C)c1.CC(C)(C)c1cc([O-])cc(C(C)(C)C)c1.CC1=[C-]c2c(ccc3ccccc23)C1.[Zr+3]
InChIInChI=1S/2C14H22O.C14H11.Zr/c2*1-13(2,3)10-7-11(14(4,5)6)9-12(15)8-10;1-10-8-12-7-6-11-4-2-3-5-13(11)14(12)9-10;/h2*7-9,15H,1-6H3;2-7H,8H2,1H3;/q;;-1;+3/p-2
InChIKeyHSHKLXKTSUBTFR-UHFFFAOYSA-L
MW681.11 g/mol
LogP10.20
Rot. Bonds

About bis(3,5-ditert-butylphenolate);2-methyl-1,3-dihydrocyclopenta[a]naphthalen-1-ide;zirconium(3+)

bis(3,5-ditert-butylphenolate);2-methyl-1,3-dihydrocyclopenta[a]naphthalen-1-ide;zirconium(3+) (PubChem CID 160899247) has the molecular formula C42H53O2Zr and a molecular weight of 681.11 g/mol. Its IUPAC name is bis(3,5-ditert-butylphenolate);2-methyl-1,3-dihydrocyclopenta[a]naphthalen-1-ide;zirconium(3+).

Molecular Properties

Compound Namebis(3,5-ditert-butylphenolate);2-methyl-1,3-dihydrocyclopenta[a]naphthalen-1-ide;zirconium(3+)
PubChem CID160899247
Molecular FormulaC42H53O2Zr
Molecular Weight681.11 g/mol
Exact Mass679.31
IUPAC Namebis(3,5-ditert-butylphenolate);2-methyl-1,3-dihydrocyclopenta[a]naphthalen-1-ide;zirconium(3+)
SMILESCC(C)(C)c1cc([O-])cc(C(C)(C)C)c1.CC(C)(C)c1cc([O-])cc(C(C)(C)C)c1.CC1=[C-]c2c(ccc3ccccc23)C1.[Zr+3]
InChIInChI=1S/2C14H22O.C14H11.Zr/c2*1-13(2,3)10-7-11(14(4,5)6)9-12(15)8-10;1-10-8-12-7-6-11-4-2-3-5-13(11)14(12)9-10;/h2*7-9,15H,1-6H3;2-7H,8H2,1H3;/q;;-1;+3/p-2
InChIKeyHSHKLXKTSUBTFR-UHFFFAOYSA-L
XLogP10.20
TPSA46.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.11
LogP ≤ 510.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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1-(2,4-ditert-butyl-6-hydroxyphenyl)naphthalene-2-carbaldehyde
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CID 170263067
3,6-ditert-butyl-1-(2-methyl-3H-cyclopenta[a]naphthalen-3-yl)-9H-fluorene
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3,6-ditert-butyl-2,7-dinaphthalen-1-yl-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride
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heptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4,6,8,10,16,21(30),22,24,26,28-tridecaene
CID 11954527
14,29-ditert-butylpentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(31),2,4,6,8,10,12(32),13,15,17,19,21,23,25,27,29-hexadecaene
CID 639923

Frequently Asked Questions

What is the IUPAC name of bis(3,5-ditert-butylphenolate);2-methyl-1,3-dihydrocyclopenta[a]naphthalen-1-ide;zirconium(3+)?
The IUPAC name of bis(3,5-ditert-butylphenolate);2-methyl-1,3-dihydrocyclopenta[a]naphthalen-1-ide;zirconium(3+) (CID 160899247) is bis(3,5-ditert-butylphenolate);2-methyl-1,3-dihydrocyclopenta[a]naphthalen-1-ide;zirconium(3+).
What is the SMILES notation for bis(3,5-ditert-butylphenolate);2-methyl-1,3-dihydrocyclopenta[a]naphthalen-1-ide;zirconium(3+)?
The canonical SMILES for bis(3,5-ditert-butylphenolate);2-methyl-1,3-dihydrocyclopenta[a]naphthalen-1-ide;zirconium(3+) is CC(C)(C)c1cc([O-])cc(C(C)(C)C)c1.CC(C)(C)c1cc([O-])cc(C(C)(C)C)c1.CC1=[C-]c2c(ccc3ccccc23)C1.[Zr+3].
What is the InChIKey of bis(3,5-ditert-butylphenolate);2-methyl-1,3-dihydrocyclopenta[a]naphthalen-1-ide;zirconium(3+)?
The InChIKey is HSHKLXKTSUBTFR-UHFFFAOYSA-L. The full InChI is InChI=1S/2C14H22O.C14H11.Zr/c2*1-13(2,3)10-7-11(14(4,5)6)9-12(15)8-10;1-10-8-12-7-6-11-4-2-3-5-13(11)14(12)9-10;/h2*7-9,15H,1-6H3;2-7H,8H2,1H3;/q;;-1;+3/p-2.
What are the key properties of bis(3,5-ditert-butylphenolate);2-methyl-1,3-dihydrocyclopenta[a]naphthalen-1-ide;zirconium(3+)?
bis(3,5-ditert-butylphenolate);2-methyl-1,3-dihydrocyclopenta[a]naphthalen-1-ide;zirconium(3+) has a molecular weight of 681.11 g/mol, XLogP of 10.20, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,5-ditert-butylphenolate);2-methyl-1,3-dihydrocyclopenta[a]naphthalen-1-ide;zirconium(3+) is sourced from PubChem (CID 160899247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).