CID 173027702

C45H48Cl2SiZr — CID 173027702

IUPAC—
SMILESCC(C)c1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.C[Si]C.Cc1cc2c(-c3ccc4ccccc4c3)ccc(C)c2[cH-]1.Cl[Zr+2]Cl
InChIInChI=1S/C22H25.C21H17.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;1-14-11-20-15(2)7-10-19(21(20)12-14)18-9-8-16-5-3-4-6-17(16)13-18;1-3-2;;;/h6-15H,1-5H3;3-13H,1-2H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyHQZYWINDDMMYAL-UHFFFAOYSA-L
MW779.10 g/mol
LogP14.81
Rot. Bonds3

About CID 173027702

CID 173027702 (PubChem CID 173027702) has the molecular formula C45H48Cl2SiZr and a molecular weight of 779.10 g/mol.

Molecular Properties

Compound NameCID 173027702
PubChem CID173027702
Molecular FormulaC45H48Cl2SiZr
Molecular Weight779.10 g/mol
Exact Mass776.19
IUPAC Name—
SMILESCC(C)c1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.C[Si]C.Cc1cc2c(-c3ccc4ccccc4c3)ccc(C)c2[cH-]1.Cl[Zr+2]Cl
InChIInChI=1S/C22H25.C21H17.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;1-14-11-20-15(2)7-10-19(21(20)12-14)18-9-8-16-5-3-4-6-17(16)13-18;1-3-2;;;/h6-15H,1-5H3;3-13H,1-2H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyHQZYWINDDMMYAL-UHFFFAOYSA-L
XLogP14.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.10
LogP ≤ 514.81
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 173103967
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 173027504
CID 173027504
CID 173027319
CID 173027319
CID 87188978
CID 87188978
CID 87188856
CID 87188856
CID 173124123
CID 173124123
CID 173027545
CID 173027545
CID 173027515
CID 173027515
CID 173027346
CID 173027346

Frequently Asked Questions

What is the IUPAC name of CID 173027702?
The IUPAC name of CID 173027702 (CID 173027702) is not available.
What is the SMILES notation for CID 173027702?
The canonical SMILES for CID 173027702 is CC(C)c1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.C[Si]C.Cc1cc2c(-c3ccc4ccccc4c3)ccc(C)c2[cH-]1.Cl[Zr+2]Cl.
What is the InChIKey of CID 173027702?
The InChIKey is HQZYWINDDMMYAL-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H25.C21H17.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;1-14-11-20-15(2)7-10-19(21(20)12-14)18-9-8-16-5-3-4-6-17(16)13-18;1-3-2;;;/h6-15H,1-5H3;3-13H,1-2H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173027702?
CID 173027702 has a molecular weight of 779.10 g/mol, XLogP of 14.81, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173027702 is sourced from PubChem (CID 173027702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).