CID 173098447

C41H34Cl2F12SiZr — CID 173098447

IUPAC—
SMILESCCc1cc2c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc(C)c2[cH-]1.C[Si]C.Cc1cc2c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc(C)c2[cH-]1.Cl[Zr+2]Cl
InChIInChI=1S/C20H15F6.C19H13F6.C2H6Si.2ClH.Zr/c1-3-12-6-17-11(2)4-5-16(18(17)7-12)13-8-14(19(21,22)23)10-15(9-13)20(24,25)26;1-10-5-16-11(2)3-4-15(17(16)6-10)12-7-13(18(20,21)22)9-14(8-12)19(23,24)25;1-3-2;;;/h4-10H,3H2,1-2H3;3-9H,1-2H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyXYPASILTSYIGBG-UHFFFAOYSA-L
MW944.91 g/mol
LogP16.18
Rot. Bonds3

About CID 173098447

CID 173098447 (PubChem CID 173098447) has the molecular formula C41H34Cl2F12SiZr and a molecular weight of 944.91 g/mol.

Molecular Properties

Compound NameCID 173098447
PubChem CID173098447
Molecular FormulaC41H34Cl2F12SiZr
Molecular Weight944.91 g/mol
Exact Mass942.07
IUPAC Name—
SMILESCCc1cc2c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc(C)c2[cH-]1.C[Si]C.Cc1cc2c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc(C)c2[cH-]1.Cl[Zr+2]Cl
InChIInChI=1S/C20H15F6.C19H13F6.C2H6Si.2ClH.Zr/c1-3-12-6-17-11(2)4-5-16(18(17)7-12)13-8-14(19(21,22)23)10-15(9-13)20(24,25)26;1-10-5-16-11(2)3-4-15(17(16)6-10)12-7-13(18(20,21)22)9-14(8-12)19(23,24)25;1-3-2;;;/h4-10H,3H2,1-2H3;3-9H,1-2H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyXYPASILTSYIGBG-UHFFFAOYSA-L
XLogP16.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500944.91
LogP ≤ 516.18
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 173098437
CID 173098437
CID 173178913
CID 173178913
CID 173098268
CID 173098268
dimethylsilylidenezirconium(2+);2-ethyl-4-(4-ethylphenyl)-7-methyl-1H-inden-1-ide;4-(4-ethylphenyl)-2,7-dimethyl-1H-inden-1-ide;dichloride
CID 160851990
CID 173098301
CID 173098301
CID 173088262
CID 173088262
bis(4-[3,5-bis(trifluoromethyl)phenyl]-2-ethyl-1H-inden-1-ide);zirconium(4+);dichloride
CID 87917419
CID 173299646
CID 173299646
CID 173098253
CID 173098253
CID 173098186
CID 173098186
CID 87522491
CID 87522491
CID 172801081
CID 172801081

Frequently Asked Questions

What is the IUPAC name of CID 173098447?
The IUPAC name of CID 173098447 (CID 173098447) is not available.
What is the SMILES notation for CID 173098447?
The canonical SMILES for CID 173098447 is CCc1cc2c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc(C)c2[cH-]1.C[Si]C.Cc1cc2c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc(C)c2[cH-]1.Cl[Zr+2]Cl.
What is the InChIKey of CID 173098447?
The InChIKey is XYPASILTSYIGBG-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H15F6.C19H13F6.C2H6Si.2ClH.Zr/c1-3-12-6-17-11(2)4-5-16(18(17)7-12)13-8-14(19(21,22)23)10-15(9-13)20(24,25)26;1-10-5-16-11(2)3-4-15(17(16)6-10)12-7-13(18(20,21)22)9-14(8-12)19(23,24)25;1-3-2;;;/h4-10H,3H2,1-2H3;3-9H,1-2H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173098447?
CID 173098447 has a molecular weight of 944.91 g/mol, XLogP of 16.18, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173098447 is sourced from PubChem (CID 173098447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).