CID 87522491

C41H36Cl2F12SiZr-4 — CID 87522491

IUPAC—
SMILESCCc1cc2c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc(C)cc2[cH-]1.Cc1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C)[cH-]c2c1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/C20H15F6.C19H13F6.2CH3.2ClH.Si.Zr/c1-3-12-6-13-4-11(2)5-17(18(13)7-12)14-8-15(19(21,22)23)10-16(9-14)20(24,25)26;1-10-3-12-4-11(2)6-17(16(12)5-10)13-7-14(18(20,21)22)9-15(8-13)19(23,24)25;;;;;;/h4-10H,3H2,1-2H3;3-9H,1-2H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyDDHXGGOZVKSSIH-UHFFFAOYSA-N
MW946.93 g/mol
LogP15.38
Rot. Bonds3

About CID 87522491

CID 87522491 (PubChem CID 87522491) has the molecular formula C41H36Cl2F12SiZr-4 and a molecular weight of 946.93 g/mol.

Molecular Properties

Compound NameCID 87522491
PubChem CID87522491
Molecular FormulaC41H36Cl2F12SiZr-4
Molecular Weight946.93 g/mol
Exact Mass944.08
IUPAC Name—
SMILESCCc1cc2c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc(C)cc2[cH-]1.Cc1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C)[cH-]c2c1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/C20H15F6.C19H13F6.2CH3.2ClH.Si.Zr/c1-3-12-6-13-4-11(2)5-17(18(13)7-12)14-8-15(19(21,22)23)10-16(9-14)20(24,25)26;1-10-3-12-4-11(2)6-17(16(12)5-10)13-7-14(18(20,21)22)9-15(8-13)19(23,24)25;;;;;;/h4-10H,3H2,1-2H3;3-9H,1-2H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyDDHXGGOZVKSSIH-UHFFFAOYSA-N
XLogP15.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500946.93
LogP ≤ 515.38
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 87522491?
The IUPAC name of CID 87522491 (CID 87522491) is not available.
What is the SMILES notation for CID 87522491?
The canonical SMILES for CID 87522491 is CCc1cc2c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc(C)cc2[cH-]1.Cc1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C)[cH-]c2c1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr].
What is the InChIKey of CID 87522491?
The InChIKey is DDHXGGOZVKSSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F6.C19H13F6.2CH3.2ClH.Si.Zr/c1-3-12-6-13-4-11(2)5-17(18(13)7-12)14-8-15(19(21,22)23)10-16(9-14)20(24,25)26;1-10-3-12-4-11(2)6-17(16(12)5-10)13-7-14(18(20,21)22)9-15(8-13)19(23,24)25;;;;;;/h4-10H,3H2,1-2H3;3-9H,1-2H3;2*1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87522491?
CID 87522491 has a molecular weight of 946.93 g/mol, XLogP of 15.38, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87522491 is sourced from PubChem (CID 87522491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).