CID 173178059

C44H40Cl2F12SiZr — CID 173178059

IUPAC—
SMILESC[Si]C.Cc1ccc2[cH-]c(C(C)C)cc2c1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cc1ccc2[cH-]c(C(C)C)cc2c1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl[Zr+2]Cl
InChIInChI=1S/2C21H17F6.C2H6Si.2ClH.Zr/c2*1-11(2)14-6-13-5-4-12(3)19(18(13)9-14)15-7-16(20(22,23)24)10-17(8-15)21(25,26)27;1-3-2;;;/h2*4-11H,1-3H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyXTXXCIARWHFRHX-UHFFFAOYSA-L
MW987.00 g/mol
LogP17.55
Rot. Bonds4

About CID 173178059

CID 173178059 (PubChem CID 173178059) has the molecular formula C44H40Cl2F12SiZr and a molecular weight of 987.00 g/mol.

Molecular Properties

Compound NameCID 173178059
PubChem CID173178059
Molecular FormulaC44H40Cl2F12SiZr
Molecular Weight987.00 g/mol
Exact Mass984.11
IUPAC Name—
SMILESC[Si]C.Cc1ccc2[cH-]c(C(C)C)cc2c1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cc1ccc2[cH-]c(C(C)C)cc2c1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl[Zr+2]Cl
InChIInChI=1S/2C21H17F6.C2H6Si.2ClH.Zr/c2*1-11(2)14-6-13-5-4-12(3)19(18(13)9-14)15-7-16(20(22,23)24)10-17(8-15)21(25,26)27;1-3-2;;;/h2*4-11H,1-3H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyXTXXCIARWHFRHX-UHFFFAOYSA-L
XLogP17.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500987.00
LogP ≤ 517.55
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 173178059?
The IUPAC name of CID 173178059 (CID 173178059) is not available.
What is the SMILES notation for CID 173178059?
The canonical SMILES for CID 173178059 is C[Si]C.Cc1ccc2[cH-]c(C(C)C)cc2c1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cc1ccc2[cH-]c(C(C)C)cc2c1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl[Zr+2]Cl.
What is the InChIKey of CID 173178059?
The InChIKey is XTXXCIARWHFRHX-UHFFFAOYSA-L. The full InChI is InChI=1S/2C21H17F6.C2H6Si.2ClH.Zr/c2*1-11(2)14-6-13-5-4-12(3)19(18(13)9-14)15-7-16(20(22,23)24)10-17(8-15)21(25,26)27;1-3-2;;;/h2*4-11H,1-3H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173178059?
CID 173178059 has a molecular weight of 987.00 g/mol, XLogP of 17.55, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173178059 is sourced from PubChem (CID 173178059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).