CID 87866649

C33H30Cl2SiZr — CID 87866649

IUPAC—
SMILESCCCCc1cc2c(-c3ccccc3)c(CC)ccc2[cH-]1.Cl[Zr+2]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/C21H23.C12H7Si.2ClH.Zr/c1-3-5-9-16-14-19-13-12-17(4-2)21(20(19)15-16)18-10-7-6-8-11-18;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h6-8,10-15H,3-5,9H2,1-2H3;1-7H;2*1H;/q2*-1;;;+4/p-2
InChIKeyJTJJLPJQKDOATL-UHFFFAOYSA-L
MW616.82 g/mol
LogP8.63
Rot. Bonds5

About CID 87866649

CID 87866649 (PubChem CID 87866649) has the molecular formula C33H30Cl2SiZr and a molecular weight of 616.82 g/mol.

Molecular Properties

Compound NameCID 87866649
PubChem CID87866649
Molecular FormulaC33H30Cl2SiZr
Molecular Weight616.82 g/mol
Exact Mass614.05
IUPAC Name—
SMILESCCCCc1cc2c(-c3ccccc3)c(CC)ccc2[cH-]1.Cl[Zr+2]Cl.[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/C21H23.C12H7Si.2ClH.Zr/c1-3-5-9-16-14-19-13-12-17(4-2)21(20(19)15-16)18-10-7-6-8-11-18;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h6-8,10-15H,3-5,9H2,1-2H3;1-7H;2*1H;/q2*-1;;;+4/p-2
InChIKeyJTJJLPJQKDOATL-UHFFFAOYSA-L
XLogP8.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.82
LogP ≤ 58.63
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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Related Compounds

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CID 87866700
CID 87866753
CID 87866753
CID 87866337
CID 87866337
CID 87866305
CID 87866305
CID 87866725
CID 87866725
CID 87702663
CID 87702663
CID 87702997
CID 87702997
CID 87703296
CID 87703296
CID 87866614
CID 87866614
CID 87703413
CID 87703413
CID 173229419
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CID 87703124
CID 87703124

Frequently Asked Questions

What is the IUPAC name of CID 87866649?
The IUPAC name of CID 87866649 (CID 87866649) is not available.
What is the SMILES notation for CID 87866649?
The canonical SMILES for CID 87866649 is CCCCc1cc2c(-c3ccccc3)c(CC)ccc2[cH-]1.Cl[Zr+2]Cl.[c-]1cccc2c1[Si]c1ccccc1-2.
What is the InChIKey of CID 87866649?
The InChIKey is JTJJLPJQKDOATL-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H23.C12H7Si.2ClH.Zr/c1-3-5-9-16-14-19-13-12-17(4-2)21(20(19)15-16)18-10-7-6-8-11-18;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h6-8,10-15H,3-5,9H2,1-2H3;1-7H;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of CID 87866649?
CID 87866649 has a molecular weight of 616.82 g/mol, XLogP of 8.63, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87866649 is sourced from PubChem (CID 87866649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).