CID 172818608

C41H44Cl2SiZr — CID 172818608

IUPAC—
SMILESCCCCc1[c-]c2c(cc1)-c1ccc(CCCC)cc1C2.Cc1ccc(C(=[Si])c2ccc(C)cc2)cc1.[Cl-].[Cl-].[Zr+4].c1cc[cH-]c1
InChIInChI=1S/C21H25.C15H14Si.C5H5.2ClH.Zr/c1-3-5-7-16-9-11-20-18(13-16)15-19-14-17(8-6-4-2)10-12-21(19)20;1-11-3-7-13(8-4-11)15(16)14-9-5-12(2)6-10-14;1-2-4-5-3-1;;;/h9-13H,3-8,15H2,1-2H3;3-10H,1-2H3;1-5H;2*1H;/q-1;;-1;;;+4/p-2
InChIKeyORHKJLWJOJGSAC-UHFFFAOYSA-L
MW727.02 g/mol
LogP4.19
Rot. Bonds8

About CID 172818608

CID 172818608 (PubChem CID 172818608) has the molecular formula C41H44Cl2SiZr and a molecular weight of 727.02 g/mol.

Molecular Properties

Compound NameCID 172818608
PubChem CID172818608
Molecular FormulaC41H44Cl2SiZr
Molecular Weight727.02 g/mol
Exact Mass724.16
IUPAC Name—
SMILESCCCCc1[c-]c2c(cc1)-c1ccc(CCCC)cc1C2.Cc1ccc(C(=[Si])c2ccc(C)cc2)cc1.[Cl-].[Cl-].[Zr+4].c1cc[cH-]c1
InChIInChI=1S/C21H25.C15H14Si.C5H5.2ClH.Zr/c1-3-5-7-16-9-11-20-18(13-16)15-19-14-17(8-6-4-2)10-12-21(19)20;1-11-3-7-13(8-4-11)15(16)14-9-5-12(2)6-10-14;1-2-4-5-3-1;;;/h9-13H,3-8,15H2,1-2H3;3-10H,1-2H3;1-5H;2*1H;/q-1;;-1;;;+4/p-2
InChIKeyORHKJLWJOJGSAC-UHFFFAOYSA-L
XLogP4.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500727.02
LogP ≤ 54.19
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 172818608?
The IUPAC name of CID 172818608 (CID 172818608) is not available.
What is the SMILES notation for CID 172818608?
The canonical SMILES for CID 172818608 is CCCCc1[c-]c2c(cc1)-c1ccc(CCCC)cc1C2.Cc1ccc(C(=[Si])c2ccc(C)cc2)cc1.[Cl-].[Cl-].[Zr+4].c1cc[cH-]c1.
What is the InChIKey of CID 172818608?
The InChIKey is ORHKJLWJOJGSAC-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H25.C15H14Si.C5H5.2ClH.Zr/c1-3-5-7-16-9-11-20-18(13-16)15-19-14-17(8-6-4-2)10-12-21(19)20;1-11-3-7-13(8-4-11)15(16)14-9-5-12(2)6-10-14;1-2-4-5-3-1;;;/h9-13H,3-8,15H2,1-2H3;3-10H,1-2H3;1-5H;2*1H;/q-1;;-1;;;+4/p-2.
What are the key properties of CID 172818608?
CID 172818608 has a molecular weight of 727.02 g/mol, XLogP of 4.19, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172818608 is sourced from PubChem (CID 172818608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).