CID 87866800

C31H20Cl2F6SiZr — CID 87866800

IUPAC—
SMILESCc1cc2c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(C)ccc2[cH-]1.Cl[Zr+2]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/C19H13F6.C12H7Si.2ClH.Zr/c1-10-5-12-4-3-11(2)17(16(12)6-10)13-7-14(18(20,21)22)9-15(8-13)19(23,24)25;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h3-9H,1-2H3;1-7H;2*1H;/q2*-1;;;+4/p-2
InChIKeyVMVRZOBWZIRVLP-UHFFFAOYSA-L
MW696.71 g/mol
LogP9.38
Rot. Bonds1

About CID 87866800

CID 87866800 (PubChem CID 87866800) has the molecular formula C31H20Cl2F6SiZr and a molecular weight of 696.71 g/mol.

Molecular Properties

Compound NameCID 87866800
PubChem CID87866800
Molecular FormulaC31H20Cl2F6SiZr
Molecular Weight696.71 g/mol
Exact Mass693.97
IUPAC Name—
SMILESCc1cc2c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(C)ccc2[cH-]1.Cl[Zr+2]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/C19H13F6.C12H7Si.2ClH.Zr/c1-10-5-12-4-3-11(2)17(16(12)6-10)13-7-14(18(20,21)22)9-15(8-13)19(23,24)25;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h3-9H,1-2H3;1-7H;2*1H;/q2*-1;;;+4/p-2
InChIKeyVMVRZOBWZIRVLP-UHFFFAOYSA-L
XLogP9.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.71
LogP ≤ 59.38
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 87866800?
The IUPAC name of CID 87866800 (CID 87866800) is not available.
What is the SMILES notation for CID 87866800?
The canonical SMILES for CID 87866800 is Cc1cc2c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(C)ccc2[cH-]1.Cl[Zr+2]Cl.[c-]1cccc2c1[Si]c1ccccc1-2.
What is the InChIKey of CID 87866800?
The InChIKey is VMVRZOBWZIRVLP-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H13F6.C12H7Si.2ClH.Zr/c1-10-5-12-4-3-11(2)17(16(12)6-10)13-7-14(18(20,21)22)9-15(8-13)19(23,24)25;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h3-9H,1-2H3;1-7H;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of CID 87866800?
CID 87866800 has a molecular weight of 696.71 g/mol, XLogP of 9.38, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87866800 is sourced from PubChem (CID 87866800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).