CID 87866337

C33H30Cl2SiZr — CID 87866337

IUPAC—
SMILESCCCc1cc2c(-c3ccccc3C)c(CC)ccc2[cH-]1.Cl[Zr+2]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/C21H23.C12H7Si.2ClH.Zr/c1-4-8-16-13-18-12-11-17(5-2)21(20(18)14-16)19-10-7-6-9-15(19)3;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h6-7,9-14H,4-5,8H2,1-3H3;1-7H;2*1H;/q2*-1;;;+4/p-2
InChIKeyUQOYEPPLWZCPSW-UHFFFAOYSA-L
MW616.82 g/mol
LogP8.55
Rot. Bonds4

About CID 87866337

CID 87866337 (PubChem CID 87866337) has the molecular formula C33H30Cl2SiZr and a molecular weight of 616.82 g/mol.

Molecular Properties

Compound NameCID 87866337
PubChem CID87866337
Molecular FormulaC33H30Cl2SiZr
Molecular Weight616.82 g/mol
Exact Mass614.05
IUPAC Name—
SMILESCCCc1cc2c(-c3ccccc3C)c(CC)ccc2[cH-]1.Cl[Zr+2]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/C21H23.C12H7Si.2ClH.Zr/c1-4-8-16-13-18-12-11-17(5-2)21(20(18)14-16)19-10-7-6-9-15(19)3;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h6-7,9-14H,4-5,8H2,1-3H3;1-7H;2*1H;/q2*-1;;;+4/p-2
InChIKeyUQOYEPPLWZCPSW-UHFFFAOYSA-L
XLogP8.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.82
LogP ≤ 58.55
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 87866337?
The IUPAC name of CID 87866337 (CID 87866337) is not available.
What is the SMILES notation for CID 87866337?
The canonical SMILES for CID 87866337 is CCCc1cc2c(-c3ccccc3C)c(CC)ccc2[cH-]1.Cl[Zr+2]Cl.[c-]1cccc2c1[Si]c1ccccc1-2.
What is the InChIKey of CID 87866337?
The InChIKey is UQOYEPPLWZCPSW-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H23.C12H7Si.2ClH.Zr/c1-4-8-16-13-18-12-11-17(5-2)21(20(18)14-16)19-10-7-6-9-15(19)3;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h6-7,9-14H,4-5,8H2,1-3H3;1-7H;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of CID 87866337?
CID 87866337 has a molecular weight of 616.82 g/mol, XLogP of 8.55, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87866337 is sourced from PubChem (CID 87866337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).