CID 173088057

C50H48Cl2F12SiZr — CID 173088057

IUPAC—
SMILESCCC[Si]C.Cl[Zr+2]Cl.FC(F)(F)c1cc(-c2cccc3[cH-]c(CC4CCCC4)cc23)cc(C(F)(F)F)c1.FC(F)(F)c1cc(-c2cccc3[cH-]c(CC4CCCC4)cc23)cc(C(F)(F)F)c1
InChIInChI=1S/2C23H19F6.C4H10Si.2ClH.Zr/c2*24-22(25,26)18-11-17(12-19(13-18)23(27,28)29)20-7-3-6-16-9-15(10-21(16)20)8-14-4-1-2-5-14;1-3-4-5-2;;;/h2*3,6-7,9-14H,1-2,4-5,8H2;3-4H2,1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyGDDWBBWTPRQUTD-UHFFFAOYSA-L
MW1067.13 g/mol
LogP18.94
Rot. Bonds8

About CID 173088057

CID 173088057 (PubChem CID 173088057) has the molecular formula C50H48Cl2F12SiZr and a molecular weight of 1067.13 g/mol.

Molecular Properties

Compound NameCID 173088057
PubChem CID173088057
Molecular FormulaC50H48Cl2F12SiZr
Molecular Weight1067.13 g/mol
Exact Mass1064.18
IUPAC Name—
SMILESCCC[Si]C.Cl[Zr+2]Cl.FC(F)(F)c1cc(-c2cccc3[cH-]c(CC4CCCC4)cc23)cc(C(F)(F)F)c1.FC(F)(F)c1cc(-c2cccc3[cH-]c(CC4CCCC4)cc23)cc(C(F)(F)F)c1
InChIInChI=1S/2C23H19F6.C4H10Si.2ClH.Zr/c2*24-22(25,26)18-11-17(12-19(13-18)23(27,28)29)20-7-3-6-16-9-15(10-21(16)20)8-14-4-1-2-5-14;1-3-4-5-2;;;/h2*3,6-7,9-14H,1-2,4-5,8H2;3-4H2,1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyGDDWBBWTPRQUTD-UHFFFAOYSA-L
XLogP18.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001067.13
LogP ≤ 518.94
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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Frequently Asked Questions

What is the IUPAC name of CID 173088057?
The IUPAC name of CID 173088057 (CID 173088057) is not available.
What is the SMILES notation for CID 173088057?
The canonical SMILES for CID 173088057 is CCC[Si]C.Cl[Zr+2]Cl.FC(F)(F)c1cc(-c2cccc3[cH-]c(CC4CCCC4)cc23)cc(C(F)(F)F)c1.FC(F)(F)c1cc(-c2cccc3[cH-]c(CC4CCCC4)cc23)cc(C(F)(F)F)c1.
What is the InChIKey of CID 173088057?
The InChIKey is GDDWBBWTPRQUTD-UHFFFAOYSA-L. The full InChI is InChI=1S/2C23H19F6.C4H10Si.2ClH.Zr/c2*24-22(25,26)18-11-17(12-19(13-18)23(27,28)29)20-7-3-6-16-9-15(10-21(16)20)8-14-4-1-2-5-14;1-3-4-5-2;;;/h2*3,6-7,9-14H,1-2,4-5,8H2;3-4H2,1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173088057?
CID 173088057 has a molecular weight of 1067.13 g/mol, XLogP of 18.94, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173088057 is sourced from PubChem (CID 173088057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).