CID 87447531

C28H32Cl2SiZr-2 — CID 87447531

IUPAC—
SMILESC1=CC2[CH-]C3C4C=CC=CC4C4C=CC=CC4C3C2C=C1.C[Si](C)=[Zr+2].[C-]1=CC=CC1.[Cl-].[Cl-]
InChIInChI=1S/C21H21.C5H5.C2H6Si.2ClH.Zr/c1-2-8-15-14(7-1)13-20-18-11-4-3-9-16(18)17-10-5-6-12-19(17)21(15)20;1-2-4-5-3-1;1-3-2;;;/h1-21H;1-3H,4H2;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyKNJVNZAVZOCQIB-UHFFFAOYSA-L
MW558.78 g/mol
LogP0.62
Rot. Bonds

About CID 87447531

CID 87447531 (PubChem CID 87447531) has the molecular formula C28H32Cl2SiZr-2 and a molecular weight of 558.78 g/mol.

Molecular Properties

Compound NameCID 87447531
PubChem CID87447531
Molecular FormulaC28H32Cl2SiZr-2
Molecular Weight558.78 g/mol
Exact Mass556.07
IUPAC Name—
SMILESC1=CC2[CH-]C3C4C=CC=CC4C4C=CC=CC4C3C2C=C1.C[Si](C)=[Zr+2].[C-]1=CC=CC1.[Cl-].[Cl-]
InChIInChI=1S/C21H21.C5H5.C2H6Si.2ClH.Zr/c1-2-8-15-14(7-1)13-20-18-11-4-3-9-16(18)17-10-5-6-12-19(17)21(15)20;1-2-4-5-3-1;1-3-2;;;/h1-21H;1-3H,4H2;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyKNJVNZAVZOCQIB-UHFFFAOYSA-L
XLogP0.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.78
LogP ≤ 50.62
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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Frequently Asked Questions

What is the IUPAC name of CID 87447531?
The IUPAC name of CID 87447531 (CID 87447531) is not available.
What is the SMILES notation for CID 87447531?
The canonical SMILES for CID 87447531 is C1=CC2[CH-]C3C4C=CC=CC4C4C=CC=CC4C3C2C=C1.C[Si](C)=[Zr+2].[C-]1=CC=CC1.[Cl-].[Cl-].
What is the InChIKey of CID 87447531?
The InChIKey is KNJVNZAVZOCQIB-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H21.C5H5.C2H6Si.2ClH.Zr/c1-2-8-15-14(7-1)13-20-18-11-4-3-9-16(18)17-10-5-6-12-19(17)21(15)20;1-2-4-5-3-1;1-3-2;;;/h1-21H;1-3H,4H2;1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of CID 87447531?
CID 87447531 has a molecular weight of 558.78 g/mol, XLogP of 0.62, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87447531 is sourced from PubChem (CID 87447531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).