CID 173240118

C30H30Cl2SiZr — CID 173240118

IUPAC—
SMILESCc1cc2ccc3ccccc3c2[cH-]1.Cc1cc2ccc3ccccc3c2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si].[Zr+4]
InChIInChI=1S/2C14H11.2CH3.2ClH.Si.Zr/c2*1-10-8-12-7-6-11-4-2-3-5-13(11)14(12)9-10;;;;;;/h2*2-9H,1H3;2*1H3;2*1H;;/q4*-1;;;;+4
InChIKeyJYGSYFLZKJJRBJ-UHFFFAOYSA-N
MW580.79 g/mol
LogP9.40
Rot. Bonds

About CID 173240118

CID 173240118 (PubChem CID 173240118) has the molecular formula C30H30Cl2SiZr and a molecular weight of 580.79 g/mol.

Molecular Properties

Compound NameCID 173240118
PubChem CID173240118
Molecular FormulaC30H30Cl2SiZr
Molecular Weight580.79 g/mol
Exact Mass578.05
IUPAC Name—
SMILESCc1cc2ccc3ccccc3c2[cH-]1.Cc1cc2ccc3ccccc3c2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si].[Zr+4]
InChIInChI=1S/2C14H11.2CH3.2ClH.Si.Zr/c2*1-10-8-12-7-6-11-4-2-3-5-13(11)14(12)9-10;;;;;;/h2*2-9H,1H3;2*1H3;2*1H;;/q4*-1;;;;+4
InChIKeyJYGSYFLZKJJRBJ-UHFFFAOYSA-N
XLogP9.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.79
LogP ≤ 59.40
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

5-ethyl-1,2,3,4-tetramethylcyclopenta-1,3-diene;2-methyl-1H-cyclopenta[a]naphthalen-1-ide;zirconium(4+);dibromide
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difluorozirconium(2+);5-ethyl-1,2,3,4-tetramethylcyclopenta-1,3-diene;2-methyl-1H-cyclopenta[a]naphthalen-1-ide
CID 154603988
bis(2-methyl-3H-cyclopenta[a]naphthalen-3-ide);zirconium(4+);dichloride
CID 22645737
tris(dimethylsilylidenezirconium(2+));bis(1H-inden-1-ide);bis(1-(1H-inden-1-id-4-yl)naphthalene);bis(2-methyl-1H-cyclopenta[a]naphthalen-1-ide);hexahydrochloride
CID 172797352
CID 173161432
CID 173161432
dichlorozirconium(2+);1-methyl-3-[(2-methyl-3H-inden-3-id-4-yl)methyl]inden-3-ide
CID 59608935
CID 157447863
CID 157447863
CID 87865812
CID 87865812
chromium(2+);bis(2-methyl-1H-inden-1-ide)
CID 139887885
2-methyl-1H-inden-1-ide;praseodymium
CID 150206996
ethane;2-methyl-1H-inden-1-ide;zirconium(4+);dichloride
CID 157150414
CID 87847348
CID 87847348

Frequently Asked Questions

What is the IUPAC name of CID 173240118?
The IUPAC name of CID 173240118 (CID 173240118) is not available.
What is the SMILES notation for CID 173240118?
The canonical SMILES for CID 173240118 is Cc1cc2ccc3ccccc3c2[cH-]1.Cc1cc2ccc3ccccc3c2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si].[Zr+4].
What is the InChIKey of CID 173240118?
The InChIKey is JYGSYFLZKJJRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H11.2CH3.2ClH.Si.Zr/c2*1-10-8-12-7-6-11-4-2-3-5-13(11)14(12)9-10;;;;;;/h2*2-9H,1H3;2*1H3;2*1H;;/q4*-1;;;;+4.
What are the key properties of CID 173240118?
CID 173240118 has a molecular weight of 580.79 g/mol, XLogP of 9.40, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173240118 is sourced from PubChem (CID 173240118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).