CID 174145456

C48H62Cl2O2SiZr-4 — CID 174145456

IUPAC—
SMILESCC(C)c1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.CCCCc1c(C)[cH-]c2cccc(-c3ccc(C(C)(C)C)cc3)c12.Cl[Zr]Cl.O[Si]O.[CH3-].[CH3-]
InChIInChI=1S/C24H29.C22H25.2CH3.2ClH.H2O2Si.Zr/c1-6-7-10-21-17(2)16-19-9-8-11-22(23(19)21)18-12-14-20(15-13-18)24(3,4)5;1-15(2)18-13-17-7-6-8-20(21(17)14-18)16-9-11-19(12-10-16)22(3,4)5;;;;;1-3-2;/h8-9,11-16H,6-7,10H2,1-5H3;6-15H,1-5H3;2*1H3;2*1H;1-2H;/q4*-1;;;;+2/p-2
InChIKeyMRYQFMLHNYCOIV-UHFFFAOYSA-L
MW861.24 g/mol
LogP14.60
Rot. Bonds6

About CID 174145456

CID 174145456 (PubChem CID 174145456) has the molecular formula C48H62Cl2O2SiZr-4 and a molecular weight of 861.24 g/mol.

Molecular Properties

Compound NameCID 174145456
PubChem CID174145456
Molecular FormulaC48H62Cl2O2SiZr-4
Molecular Weight861.24 g/mol
Exact Mass858.30
IUPAC Name—
SMILESCC(C)c1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.CCCCc1c(C)[cH-]c2cccc(-c3ccc(C(C)(C)C)cc3)c12.Cl[Zr]Cl.O[Si]O.[CH3-].[CH3-]
InChIInChI=1S/C24H29.C22H25.2CH3.2ClH.H2O2Si.Zr/c1-6-7-10-21-17(2)16-19-9-8-11-22(23(19)21)18-12-14-20(15-13-18)24(3,4)5;1-15(2)18-13-17-7-6-8-20(21(17)14-18)16-9-11-19(12-10-16)22(3,4)5;;;;;1-3-2;/h8-9,11-16H,6-7,10H2,1-5H3;6-15H,1-5H3;2*1H3;2*1H;1-2H;/q4*-1;;;;+2/p-2
InChIKeyMRYQFMLHNYCOIV-UHFFFAOYSA-L
XLogP14.60
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.24
LogP ≤ 514.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-butyl-4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide;4-(4-tert-butylphenyl)-2-propan-2-yl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride
CID 159321483
CID 173103967
CID 173103967
8-(4-tert-butylphenyl)-6-methyl-7-[6-[(2-methylpropan-2-yl)oxy]hexyl]-1,2,3,5-tetrahydro-s-indacen-5-ide;4-(4-tert-butylphenyl)-2-propan-2-yl-1H-inden-1-ide;zirconium(4+);dichloride
CID 174145453
CID 173104105
CID 173104105
CID 173198730
CID 173198730
4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide;dichlorozirconium
CID 152758320
CID 87508406
CID 87508406
CID 87508781
CID 87508781
4-(4-tert-butylphenyl)-2,7-dimethyl-1H-inden-1-ide;4-(4-tert-butylphenyl)-2-propan-2-yl-1H-inden-1-ide;carbanide;methylidenezirconium;dihydrochloride
CID 87188187
CID 87633332
CID 87633332
CID 173190253
CID 173190253
CID 87188978
CID 87188978

Frequently Asked Questions

What is the IUPAC name of CID 174145456?
The IUPAC name of CID 174145456 (CID 174145456) is not available.
What is the SMILES notation for CID 174145456?
The canonical SMILES for CID 174145456 is CC(C)c1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.CCCCc1c(C)[cH-]c2cccc(-c3ccc(C(C)(C)C)cc3)c12.Cl[Zr]Cl.O[Si]O.[CH3-].[CH3-].
What is the InChIKey of CID 174145456?
The InChIKey is MRYQFMLHNYCOIV-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H29.C22H25.2CH3.2ClH.H2O2Si.Zr/c1-6-7-10-21-17(2)16-19-9-8-11-22(23(19)21)18-12-14-20(15-13-18)24(3,4)5;1-15(2)18-13-17-7-6-8-20(21(17)14-18)16-9-11-19(12-10-16)22(3,4)5;;;;;1-3-2;/h8-9,11-16H,6-7,10H2,1-5H3;6-15H,1-5H3;2*1H3;2*1H;1-2H;/q4*-1;;;;+2/p-2.
What are the key properties of CID 174145456?
CID 174145456 has a molecular weight of 861.24 g/mol, XLogP of 14.60, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174145456 is sourced from PubChem (CID 174145456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).