CID 158346014

C31H28Cl2FeSiZr-2 — CID 158346014

IUPAC—
SMILESCc1c(CCc2ccc[cH-]2)[cH-]c2ccccc12.[Cl-].[Cl-].[Fe+2].[Si]=[Zr+2].c1cc[cH-]c1.c1ccc2[cH-]ccc2c1
InChIInChI=1S/C17H16.C9H7.C5H5.2ClH.Fe.Si.Zr/c1-13-15(11-10-14-6-2-3-7-14)12-16-8-4-5-9-17(13)16;1-2-5-9-7-3-6-8(9)4-1;1-2-4-5-3-1;;;;;/h2-9,12H,10-11H2,1H3;1-7H;1-5H;2*1H;;;/q-2;2*-1;;;+2;;+2/p-2
InChIKeyDVSJXOSLTSNFKZ-UHFFFAOYSA-L
MW646.63 g/mol
LogP1.96
Rot. Bonds3

About CID 158346014

CID 158346014 (PubChem CID 158346014) has the molecular formula C31H28Cl2FeSiZr-2 and a molecular weight of 646.63 g/mol.

Molecular Properties

Compound NameCID 158346014
PubChem CID158346014
Molecular FormulaC31H28Cl2FeSiZr-2
Molecular Weight646.63 g/mol
Exact Mass643.97
IUPAC Name—
SMILESCc1c(CCc2ccc[cH-]2)[cH-]c2ccccc12.[Cl-].[Cl-].[Fe+2].[Si]=[Zr+2].c1cc[cH-]c1.c1ccc2[cH-]ccc2c1
InChIInChI=1S/C17H16.C9H7.C5H5.2ClH.Fe.Si.Zr/c1-13-15(11-10-14-6-2-3-7-14)12-16-8-4-5-9-17(13)16;1-2-5-9-7-3-6-8(9)4-1;1-2-4-5-3-1;;;;;/h2-9,12H,10-11H2,1H3;1-7H;1-5H;2*1H;;;/q-2;2*-1;;;+2;;+2/p-2
InChIKeyDVSJXOSLTSNFKZ-UHFFFAOYSA-L
XLogP1.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.63
LogP ≤ 51.96
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 158346014?
The IUPAC name of CID 158346014 (CID 158346014) is not available.
What is the SMILES notation for CID 158346014?
The canonical SMILES for CID 158346014 is Cc1c(CCc2ccc[cH-]2)[cH-]c2ccccc12.[Cl-].[Cl-].[Fe+2].[Si]=[Zr+2].c1cc[cH-]c1.c1ccc2[cH-]ccc2c1.
What is the InChIKey of CID 158346014?
The InChIKey is DVSJXOSLTSNFKZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H16.C9H7.C5H5.2ClH.Fe.Si.Zr/c1-13-15(11-10-14-6-2-3-7-14)12-16-8-4-5-9-17(13)16;1-2-5-9-7-3-6-8(9)4-1;1-2-4-5-3-1;;;;;/h2-9,12H,10-11H2,1H3;1-7H;1-5H;2*1H;;;/q-2;2*-1;;;+2;;+2/p-2.
What are the key properties of CID 158346014?
CID 158346014 has a molecular weight of 646.63 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158346014 is sourced from PubChem (CID 158346014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).