CID 87866614

C32H28Cl2SiZr — CID 87866614

IUPAC—
SMILESCCc1cc2c(-c3ccccc3CC)c(C)ccc2[cH-]1.Cl[Zr+2]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/C20H21.C12H7Si.2ClH.Zr/c1-4-15-12-17-11-10-14(3)20(19(17)13-15)18-9-7-6-8-16(18)5-2;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h6-13H,4-5H2,1-3H3;1-7H;2*1H;/q2*-1;;;+4/p-2
InChIKeyJANITFVEBCXUMB-UHFFFAOYSA-L
MW602.79 g/mol
LogP8.16
Rot. Bonds3

About CID 87866614

CID 87866614 (PubChem CID 87866614) has the molecular formula C32H28Cl2SiZr and a molecular weight of 602.79 g/mol.

Molecular Properties

Compound NameCID 87866614
PubChem CID87866614
Molecular FormulaC32H28Cl2SiZr
Molecular Weight602.79 g/mol
Exact Mass600.04
IUPAC Name—
SMILESCCc1cc2c(-c3ccccc3CC)c(C)ccc2[cH-]1.Cl[Zr+2]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/C20H21.C12H7Si.2ClH.Zr/c1-4-15-12-17-11-10-14(3)20(19(17)13-15)18-9-7-6-8-16(18)5-2;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h6-13H,4-5H2,1-3H3;1-7H;2*1H;/q2*-1;;;+4/p-2
InChIKeyJANITFVEBCXUMB-UHFFFAOYSA-L
XLogP8.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.79
LogP ≤ 58.16
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 87866614?
The IUPAC name of CID 87866614 (CID 87866614) is not available.
What is the SMILES notation for CID 87866614?
The canonical SMILES for CID 87866614 is CCc1cc2c(-c3ccccc3CC)c(C)ccc2[cH-]1.Cl[Zr+2]Cl.[c-]1cccc2c1[Si]c1ccccc1-2.
What is the InChIKey of CID 87866614?
The InChIKey is JANITFVEBCXUMB-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H21.C12H7Si.2ClH.Zr/c1-4-15-12-17-11-10-14(3)20(19(17)13-15)18-9-7-6-8-16(18)5-2;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h6-13H,4-5H2,1-3H3;1-7H;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of CID 87866614?
CID 87866614 has a molecular weight of 602.79 g/mol, XLogP of 8.16, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87866614 is sourced from PubChem (CID 87866614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).