CID 87866244

C33H24Cl2F6SiZr — CID 87866244

IUPAC—
SMILESCc1cc2c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(C(C)C)ccc2[cH-]1.Cl[Zr+2]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/C21H17F6.C12H7Si.2ClH.Zr/c1-11(2)17-5-4-13-6-12(3)7-18(13)19(17)14-8-15(20(22,23)24)10-16(9-14)21(25,26)27;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h4-11H,1-3H3;1-7H;2*1H;/q2*-1;;;+4/p-2
InChIKeyBWZBKSXHXLDYQK-UHFFFAOYSA-L
MW724.76 g/mol
LogP10.19
Rot. Bonds2

About CID 87866244

CID 87866244 (PubChem CID 87866244) has the molecular formula C33H24Cl2F6SiZr and a molecular weight of 724.76 g/mol.

Molecular Properties

Compound NameCID 87866244
PubChem CID87866244
Molecular FormulaC33H24Cl2F6SiZr
Molecular Weight724.76 g/mol
Exact Mass722.00
IUPAC Name—
SMILESCc1cc2c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(C(C)C)ccc2[cH-]1.Cl[Zr+2]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/C21H17F6.C12H7Si.2ClH.Zr/c1-11(2)17-5-4-13-6-12(3)7-18(13)19(17)14-8-15(20(22,23)24)10-16(9-14)21(25,26)27;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h4-11H,1-3H3;1-7H;2*1H;/q2*-1;;;+4/p-2
InChIKeyBWZBKSXHXLDYQK-UHFFFAOYSA-L
XLogP10.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.76
LogP ≤ 510.19
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 87866244?
The IUPAC name of CID 87866244 (CID 87866244) is not available.
What is the SMILES notation for CID 87866244?
The canonical SMILES for CID 87866244 is Cc1cc2c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(C(C)C)ccc2[cH-]1.Cl[Zr+2]Cl.[c-]1cccc2c1[Si]c1ccccc1-2.
What is the InChIKey of CID 87866244?
The InChIKey is BWZBKSXHXLDYQK-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H17F6.C12H7Si.2ClH.Zr/c1-11(2)17-5-4-13-6-12(3)7-18(13)19(17)14-8-15(20(22,23)24)10-16(9-14)21(25,26)27;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h4-11H,1-3H3;1-7H;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of CID 87866244?
CID 87866244 has a molecular weight of 724.76 g/mol, XLogP of 10.19, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87866244 is sourced from PubChem (CID 87866244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).