CID 87188837

C40H42Cl2SSiZr-4 — CID 87188837

IUPAC—
SMILESCC(C)C1=CC2=C(c3cccc4ccccc34)C(C)SC2=[C-]1.Cc1cc2c(-c3ccccc3)ccc(C)c2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/C21H19S.C17H15.2CH3.2ClH.Si.Zr/c1-13(2)16-11-19-20(12-16)22-14(3)21(19)18-10-6-8-15-7-4-5-9-17(15)18;1-12-10-16-13(2)8-9-15(17(16)11-12)14-6-4-3-5-7-14;;;;;;/h4-11,13-14H,1-3H3;3-11H,1-2H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyXEIJWFQPXJPBQZ-UHFFFAOYSA-N
MW745.06 g/mol
LogP12.22
Rot. Bonds3

About CID 87188837

CID 87188837 (PubChem CID 87188837) has the molecular formula C40H42Cl2SSiZr-4 and a molecular weight of 745.06 g/mol.

Molecular Properties

Compound NameCID 87188837
PubChem CID87188837
Molecular FormulaC40H42Cl2SSiZr-4
Molecular Weight745.06 g/mol
Exact Mass742.12
IUPAC Name—
SMILESCC(C)C1=CC2=C(c3cccc4ccccc34)C(C)SC2=[C-]1.Cc1cc2c(-c3ccccc3)ccc(C)c2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/C21H19S.C17H15.2CH3.2ClH.Si.Zr/c1-13(2)16-11-19-20(12-16)22-14(3)21(19)18-10-6-8-15-7-4-5-9-17(15)18;1-12-10-16-13(2)8-9-15(17(16)11-12)14-6-4-3-5-7-14;;;;;;/h4-11,13-14H,1-3H3;3-11H,1-2H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyXEIJWFQPXJPBQZ-UHFFFAOYSA-N
XLogP12.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.06
LogP ≤ 512.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 87188837?
The IUPAC name of CID 87188837 (CID 87188837) is not available.
What is the SMILES notation for CID 87188837?
The canonical SMILES for CID 87188837 is CC(C)C1=CC2=C(c3cccc4ccccc34)C(C)SC2=[C-]1.Cc1cc2c(-c3ccccc3)ccc(C)c2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr].
What is the InChIKey of CID 87188837?
The InChIKey is XEIJWFQPXJPBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19S.C17H15.2CH3.2ClH.Si.Zr/c1-13(2)16-11-19-20(12-16)22-14(3)21(19)18-10-6-8-15-7-4-5-9-17(15)18;1-12-10-16-13(2)8-9-15(17(16)11-12)14-6-4-3-5-7-14;;;;;;/h4-11,13-14H,1-3H3;3-11H,1-2H3;2*1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87188837?
CID 87188837 has a molecular weight of 745.06 g/mol, XLogP of 12.22, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87188837 is sourced from PubChem (CID 87188837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).