CID 173027253

C43H50Cl2SiZr — CID 173027253

IUPAC—
SMILESCC(C)c1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.C[Si]C.Cc1ccc(-c2ccc(C)c3[cH-]c(C)cc23)c(C)c1.Cl[Zr+2]Cl
InChIInChI=1S/C22H25.C19H19.C2H6Si.2ClH.Zr/c1-15(2)18-13-17-7-6-8-20(21(17)14-18)16-9-11-19(12-10-16)22(3,4)5;1-12-5-7-16(15(4)9-12)17-8-6-14(3)18-10-13(2)11-19(17)18;1-3-2;;;/h6-15H,1-5H3;5-11H,1-4H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyLQRRJZIWECGAOS-UHFFFAOYSA-L
MW757.09 g/mol
LogP14.27
Rot. Bonds3

About CID 173027253

CID 173027253 (PubChem CID 173027253) has the molecular formula C43H50Cl2SiZr and a molecular weight of 757.09 g/mol.

Molecular Properties

Compound NameCID 173027253
PubChem CID173027253
Molecular FormulaC43H50Cl2SiZr
Molecular Weight757.09 g/mol
Exact Mass754.21
IUPAC Name—
SMILESCC(C)c1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.C[Si]C.Cc1ccc(-c2ccc(C)c3[cH-]c(C)cc23)c(C)c1.Cl[Zr+2]Cl
InChIInChI=1S/C22H25.C19H19.C2H6Si.2ClH.Zr/c1-15(2)18-13-17-7-6-8-20(21(17)14-18)16-9-11-19(12-10-16)22(3,4)5;1-12-5-7-16(15(4)9-12)17-8-6-14(3)18-10-13(2)11-19(17)18;1-3-2;;;/h6-15H,1-5H3;5-11H,1-4H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyLQRRJZIWECGAOS-UHFFFAOYSA-L
XLogP14.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.09
LogP ≤ 514.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

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CID 173198730
CID 173027702
CID 173027702
CID 173027504
CID 173027504
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CID 173124123
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 173027319
CID 173027319
CID 173103967
CID 173103967
CID 87188856
CID 87188856
CID 87188978
CID 87188978
CID 173027515
CID 173027515
CID 173027346
CID 173027346
CID 87188626
CID 87188626

Frequently Asked Questions

What is the IUPAC name of CID 173027253?
The IUPAC name of CID 173027253 (CID 173027253) is not available.
What is the SMILES notation for CID 173027253?
The canonical SMILES for CID 173027253 is CC(C)c1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.C[Si]C.Cc1ccc(-c2ccc(C)c3[cH-]c(C)cc23)c(C)c1.Cl[Zr+2]Cl.
What is the InChIKey of CID 173027253?
The InChIKey is LQRRJZIWECGAOS-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H25.C19H19.C2H6Si.2ClH.Zr/c1-15(2)18-13-17-7-6-8-20(21(17)14-18)16-9-11-19(12-10-16)22(3,4)5;1-12-5-7-16(15(4)9-12)17-8-6-14(3)18-10-13(2)11-19(17)18;1-3-2;;;/h6-15H,1-5H3;5-11H,1-4H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173027253?
CID 173027253 has a molecular weight of 757.09 g/mol, XLogP of 14.27, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173027253 is sourced from PubChem (CID 173027253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).