CID 158229121

C27H33Cl2SiZr — CID 158229121

IUPAC—
SMILESCCC(C)c1c[cH-]c2cc3c(cc12)CCC3.C[SiH]C.[Cl-].[Cl-].[Zr+4].c1ccc2[cH-]ccc2c1
InChIInChI=1S/C16H19.C9H7.C2H7Si.2ClH.Zr/c1-3-11(2)15-8-7-14-9-12-5-4-6-13(12)10-16(14)15;1-2-5-9-7-3-6-8(9)4-1;1-3-2;;;/h7-11H,3-6H2,1-2H3;1-7H;3H,1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyNFCDXWPTMHDTJW-UHFFFAOYSA-L
MW547.78 g/mol
LogP1.64
Rot. Bonds2

About CID 158229121

CID 158229121 (PubChem CID 158229121) has the molecular formula C27H33Cl2SiZr and a molecular weight of 547.78 g/mol.

Molecular Properties

Compound NameCID 158229121
PubChem CID158229121
Molecular FormulaC27H33Cl2SiZr
Molecular Weight547.78 g/mol
Exact Mass545.08
IUPAC Name—
SMILESCCC(C)c1c[cH-]c2cc3c(cc12)CCC3.C[SiH]C.[Cl-].[Cl-].[Zr+4].c1ccc2[cH-]ccc2c1
InChIInChI=1S/C16H19.C9H7.C2H7Si.2ClH.Zr/c1-3-11(2)15-8-7-14-9-12-5-4-6-13(12)10-16(14)15;1-2-5-9-7-3-6-8(9)4-1;1-3-2;;;/h7-11H,3-6H2,1-2H3;1-7H;3H,1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyNFCDXWPTMHDTJW-UHFFFAOYSA-L
XLogP1.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.78
LogP ≤ 51.64
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 158229121?
The IUPAC name of CID 158229121 (CID 158229121) is not available.
What is the SMILES notation for CID 158229121?
The canonical SMILES for CID 158229121 is CCC(C)c1c[cH-]c2cc3c(cc12)CCC3.C[SiH]C.[Cl-].[Cl-].[Zr+4].c1ccc2[cH-]ccc2c1.
What is the InChIKey of CID 158229121?
The InChIKey is NFCDXWPTMHDTJW-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H19.C9H7.C2H7Si.2ClH.Zr/c1-3-11(2)15-8-7-14-9-12-5-4-6-13(12)10-16(14)15;1-2-5-9-7-3-6-8(9)4-1;1-3-2;;;/h7-11H,3-6H2,1-2H3;1-7H;3H,1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 158229121?
CID 158229121 has a molecular weight of 547.78 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158229121 is sourced from PubChem (CID 158229121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).