CID 160826048

C46H43Cl2F3Zr-2 — CID 160826048

IUPAC—
SMILESCC1=[C-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)C=C2C.Cc1cc(-c2ccccc2)c(C)[cH-]1.FC(F)(F)c1ccc(C=[Zr+2])cc1.[Cl-].[Cl-]
InChIInChI=1S/C25H25.C13H13.C8H5F3.2ClH.Zr/c1-14-12-24(3,4)22-8-16-7-17-9-23-19(15(2)13-25(23,5)6)11-21(17)20(16)10-18(14)22;1-10-8-11(2)13(9-10)12-6-4-3-5-7-12;1-6-2-4-7(5-3-6)8(9,10)11;;;/h8-12H,7H2,1-6H3;3-9H,1-2H3;1-5H;2*1H;/q2*-1;;;;+2/p-2
InChIKeyGZAUAQMYNRTGKX-UHFFFAOYSA-L
MW814.97 g/mol
LogP6.55
Rot. Bonds2

About CID 160826048

CID 160826048 (PubChem CID 160826048) has the molecular formula C46H43Cl2F3Zr-2 and a molecular weight of 814.97 g/mol.

Molecular Properties

Compound NameCID 160826048
PubChem CID160826048
Molecular FormulaC46H43Cl2F3Zr-2
Molecular Weight814.97 g/mol
Exact Mass812.18
IUPAC Name—
SMILESCC1=[C-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)C=C2C.Cc1cc(-c2ccccc2)c(C)[cH-]1.FC(F)(F)c1ccc(C=[Zr+2])cc1.[Cl-].[Cl-]
InChIInChI=1S/C25H25.C13H13.C8H5F3.2ClH.Zr/c1-14-12-24(3,4)22-8-16-7-17-9-23-19(15(2)13-25(23,5)6)11-21(17)20(16)10-18(14)22;1-10-8-11(2)13(9-10)12-6-4-3-5-7-12;1-6-2-4-7(5-3-6)8(9,10)11;;;/h8-12H,7H2,1-6H3;3-9H,1-2H3;1-5H;2*1H;/q2*-1;;;;+2/p-2
InChIKeyGZAUAQMYNRTGKX-UHFFFAOYSA-L
XLogP6.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.97
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 160826048?
The IUPAC name of CID 160826048 (CID 160826048) is not available.
What is the SMILES notation for CID 160826048?
The canonical SMILES for CID 160826048 is CC1=[C-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)C=C2C.Cc1cc(-c2ccccc2)c(C)[cH-]1.FC(F)(F)c1ccc(C=[Zr+2])cc1.[Cl-].[Cl-].
What is the InChIKey of CID 160826048?
The InChIKey is GZAUAQMYNRTGKX-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H25.C13H13.C8H5F3.2ClH.Zr/c1-14-12-24(3,4)22-8-16-7-17-9-23-19(15(2)13-25(23,5)6)11-21(17)20(16)10-18(14)22;1-10-8-11(2)13(9-10)12-6-4-3-5-7-12;1-6-2-4-7(5-3-6)8(9,10)11;;;/h8-12H,7H2,1-6H3;3-9H,1-2H3;1-5H;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of CID 160826048?
CID 160826048 has a molecular weight of 814.97 g/mol, XLogP of 6.55, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160826048 is sourced from PubChem (CID 160826048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).