CID 173027504

C39H42Cl2SiZr — CID 173027504

IUPAC—
SMILESC[Si]C.Cc1cccc(-c2ccc(C)c3[cH-]c(C)cc23)c1.Cc1cccc(-c2cccc3[cH-]c(C(C)C)cc23)c1.Cl[Zr+2]Cl
InChIInChI=1S/C19H19.C18H17.C2H6Si.2ClH.Zr/c1-13(2)17-11-16-8-5-9-18(19(16)12-17)15-7-4-6-14(3)10-15;1-12-5-4-6-15(9-12)16-8-7-14(3)17-10-13(2)11-18(16)17;1-3-2;;;/h4-13H,1-3H3;4-11H,1-3H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyYCQRUMHJUBUTSE-UHFFFAOYSA-L
MW700.98 g/mol
LogP12.97
Rot. Bonds3

About CID 173027504

CID 173027504 (PubChem CID 173027504) has the molecular formula C39H42Cl2SiZr and a molecular weight of 700.98 g/mol.

Molecular Properties

Compound NameCID 173027504
PubChem CID173027504
Molecular FormulaC39H42Cl2SiZr
Molecular Weight700.98 g/mol
Exact Mass698.15
IUPAC Name—
SMILESC[Si]C.Cc1cccc(-c2ccc(C)c3[cH-]c(C)cc23)c1.Cc1cccc(-c2cccc3[cH-]c(C(C)C)cc23)c1.Cl[Zr+2]Cl
InChIInChI=1S/C19H19.C18H17.C2H6Si.2ClH.Zr/c1-13(2)17-11-16-8-5-9-18(19(16)12-17)15-7-4-6-14(3)10-15;1-12-5-4-6-15(9-12)16-8-7-14(3)17-10-13(2)11-18(16)17;1-3-2;;;/h4-13H,1-3H3;4-11H,1-3H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyYCQRUMHJUBUTSE-UHFFFAOYSA-L
XLogP12.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.98
LogP ≤ 512.97
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

CID 173027319
CID 173027319
CID 173027253
CID 173027253
CID 173027702
CID 173027702
1-(2,7-dimethyl-1H-inden-1-id-4-yl)naphthalene;dimethylsilylidenezirconium(2+);4-(3-methylphenyl)-2-propan-2-yl-1H-inden-1-ide;dichloride
CID 158823228
CID 173198730
CID 173198730
CID 173187176
CID 173187176
CID 173027351
CID 173027351
CID 87189232
CID 87189232
CID 173124092
CID 173124092
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 173124123
CID 173124123
CID 87188409
CID 87188409

Frequently Asked Questions

What is the IUPAC name of CID 173027504?
The IUPAC name of CID 173027504 (CID 173027504) is not available.
What is the SMILES notation for CID 173027504?
The canonical SMILES for CID 173027504 is C[Si]C.Cc1cccc(-c2ccc(C)c3[cH-]c(C)cc23)c1.Cc1cccc(-c2cccc3[cH-]c(C(C)C)cc23)c1.Cl[Zr+2]Cl.
What is the InChIKey of CID 173027504?
The InChIKey is YCQRUMHJUBUTSE-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H19.C18H17.C2H6Si.2ClH.Zr/c1-13(2)17-11-16-8-5-9-18(19(16)12-17)15-7-4-6-14(3)10-15;1-12-5-4-6-15(9-12)16-8-7-14(3)17-10-13(2)11-18(16)17;1-3-2;;;/h4-13H,1-3H3;4-11H,1-3H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173027504?
CID 173027504 has a molecular weight of 700.98 g/mol, XLogP of 12.97, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173027504 is sourced from PubChem (CID 173027504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).