CID 87866279

C34H26Cl2F6SiZr — CID 87866279

IUPAC—
SMILESCCc1ccc2[cH-]c(C(C)C)cc2c1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl[Zr+2]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/C22H19F6.C12H7Si.2ClH.Zr/c1-4-13-5-6-14-7-15(12(2)3)10-19(14)20(13)16-8-17(21(23,24)25)11-18(9-16)22(26,27)28;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h5-12H,4H2,1-3H3;1-7H;2*1H;/q2*-1;;;+4/p-2
InChIKeyOMFFZFCFFWHKAG-UHFFFAOYSA-L
MW738.79 g/mol
LogP10.45
Rot. Bonds3

About CID 87866279

CID 87866279 (PubChem CID 87866279) has the molecular formula C34H26Cl2F6SiZr and a molecular weight of 738.79 g/mol.

Molecular Properties

Compound NameCID 87866279
PubChem CID87866279
Molecular FormulaC34H26Cl2F6SiZr
Molecular Weight738.79 g/mol
Exact Mass736.01
IUPAC Name—
SMILESCCc1ccc2[cH-]c(C(C)C)cc2c1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl[Zr+2]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/C22H19F6.C12H7Si.2ClH.Zr/c1-4-13-5-6-14-7-15(12(2)3)10-19(14)20(13)16-8-17(21(23,24)25)11-18(9-16)22(26,27)28;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h5-12H,4H2,1-3H3;1-7H;2*1H;/q2*-1;;;+4/p-2
InChIKeyOMFFZFCFFWHKAG-UHFFFAOYSA-L
XLogP10.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.79
LogP ≤ 510.45
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 87866279?
The IUPAC name of CID 87866279 (CID 87866279) is not available.
What is the SMILES notation for CID 87866279?
The canonical SMILES for CID 87866279 is CCc1ccc2[cH-]c(C(C)C)cc2c1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl[Zr+2]Cl.[c-]1cccc2c1[Si]c1ccccc1-2.
What is the InChIKey of CID 87866279?
The InChIKey is OMFFZFCFFWHKAG-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H19F6.C12H7Si.2ClH.Zr/c1-4-13-5-6-14-7-15(12(2)3)10-19(14)20(13)16-8-17(21(23,24)25)11-18(9-16)22(26,27)28;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h5-12H,4H2,1-3H3;1-7H;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of CID 87866279?
CID 87866279 has a molecular weight of 738.79 g/mol, XLogP of 10.45, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87866279 is sourced from PubChem (CID 87866279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).