CID 140645324

C29H35ClSiZr-4 — CID 140645324

IUPAC—
SMILESCC1=[C-]C(C)C(C)=C1C.CCCc1[cH-]c2c(Cl)cccc2c1-c1ccccc1.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/C18H16Cl.C9H13.2CH3.Si.Zr/c1-2-7-14-12-16-15(10-6-11-17(16)19)18(14)13-8-4-3-5-9-13;1-6-5-7(2)9(4)8(6)3;;;;/h3-6,8-12H,2,7H2,1H3;6H,1-4H3;2*1H3;;/q4*-1;;
InChIKeyAYFJVFPQUISSSH-UHFFFAOYSA-N
MW538.36 g/mol
LogP9.07
Rot. Bonds3

About CID 140645324

CID 140645324 (PubChem CID 140645324) has the molecular formula C29H35ClSiZr-4 and a molecular weight of 538.36 g/mol.

Molecular Properties

Compound NameCID 140645324
PubChem CID140645324
Molecular FormulaC29H35ClSiZr-4
Molecular Weight538.36 g/mol
Exact Mass536.13
IUPAC Name—
SMILESCC1=[C-]C(C)C(C)=C1C.CCCc1[cH-]c2c(Cl)cccc2c1-c1ccccc1.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/C18H16Cl.C9H13.2CH3.Si.Zr/c1-2-7-14-12-16-15(10-6-11-17(16)19)18(14)13-8-4-3-5-9-13;1-6-5-7(2)9(4)8(6)3;;;;/h3-6,8-12H,2,7H2,1H3;6H,1-4H3;2*1H3;;/q4*-1;;
InChIKeyAYFJVFPQUISSSH-UHFFFAOYSA-N
XLogP9.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.36
LogP ≤ 59.07
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

CID 90234349
CID 90234349
CID 140645351
CID 140645351
CID 90235034
CID 90235034
CID 140645368
CID 140645368
CID 140645388
CID 140645388
CID 90234571
CID 90234571
CID 140645357
CID 140645357
CID 90234287
CID 90234287
CID 90234884
CID 90234884
CID 173269297
CID 173269297
dimethylsilylidenezirconium(2+);3-phenyl-2-propan-2-yl-1H-inden-1-ide;1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride
CID 90234619
2,4-dimethyl-3-phenyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride
CID 90234561

Frequently Asked Questions

What is the IUPAC name of CID 140645324?
The IUPAC name of CID 140645324 (CID 140645324) is not available.
What is the SMILES notation for CID 140645324?
The canonical SMILES for CID 140645324 is CC1=[C-]C(C)C(C)=C1C.CCCc1[cH-]c2c(Cl)cccc2c1-c1ccccc1.[CH3-].[CH3-].[Si]=[Zr].
What is the InChIKey of CID 140645324?
The InChIKey is AYFJVFPQUISSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl.C9H13.2CH3.Si.Zr/c1-2-7-14-12-16-15(10-6-11-17(16)19)18(14)13-8-4-3-5-9-13;1-6-5-7(2)9(4)8(6)3;;;;/h3-6,8-12H,2,7H2,1H3;6H,1-4H3;2*1H3;;/q4*-1;;.
What are the key properties of CID 140645324?
CID 140645324 has a molecular weight of 538.36 g/mol, XLogP of 9.07, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140645324 is sourced from PubChem (CID 140645324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).