CID 87079726

C30H22Cl2SiZr — CID 87079726

IUPAC—
SMILESC1=CCC(c2c([Si](c3ccccc3)c3ccccc3)ccc3c2[cH-]c2ccccc23)=C1.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C30H22Si.2ClH.Zr/c1-3-14-24(15-4-1)31(25-16-5-2-6-17-25)29-20-19-27-26-18-10-9-13-23(26)21-28(27)30(29)22-11-7-8-12-22;;;/h1-11,13-21H,12H2;2*1H;/q-1;;;+3/p-2
InChIKeyZAOZRYMAZYUHHC-UHFFFAOYSA-L
MW572.72 g/mol
LogP-0.42
Rot. Bonds4

About CID 87079726

CID 87079726 (PubChem CID 87079726) has the molecular formula C30H22Cl2SiZr and a molecular weight of 572.72 g/mol.

Molecular Properties

Compound NameCID 87079726
PubChem CID87079726
Molecular FormulaC30H22Cl2SiZr
Molecular Weight572.72 g/mol
Exact Mass569.99
IUPAC Name—
SMILESC1=CCC(c2c([Si](c3ccccc3)c3ccccc3)ccc3c2[cH-]c2ccccc23)=C1.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C30H22Si.2ClH.Zr/c1-3-14-24(15-4-1)31(25-16-5-2-6-17-25)29-20-19-27-26-18-10-9-13-23(26)21-28(27)30(29)22-11-7-8-12-22;;;/h1-11,13-21H,12H2;2*1H;/q-1;;;+3/p-2
InChIKeyZAOZRYMAZYUHHC-UHFFFAOYSA-L
XLogP-0.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.72
LogP ≤ 5-0.42
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'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 87079726?
The IUPAC name of CID 87079726 (CID 87079726) is not available.
What is the SMILES notation for CID 87079726?
The canonical SMILES for CID 87079726 is C1=CCC(c2c([Si](c3ccccc3)c3ccccc3)ccc3c2[cH-]c2ccccc23)=C1.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of CID 87079726?
The InChIKey is ZAOZRYMAZYUHHC-UHFFFAOYSA-L. The full InChI is InChI=1S/C30H22Si.2ClH.Zr/c1-3-14-24(15-4-1)31(25-16-5-2-6-17-25)29-20-19-27-26-18-10-9-13-23(26)21-28(27)30(29)22-11-7-8-12-22;;;/h1-11,13-21H,12H2;2*1H;/q-1;;;+3/p-2.
What are the key properties of CID 87079726?
CID 87079726 has a molecular weight of 572.72 g/mol, XLogP of -0.42, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87079726 is sourced from PubChem (CID 87079726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).