CID 87675020

C52H64Cl2SiZr-4 — CID 87675020

IUPAC—
SMILESCCCC(C)c1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.Cc1cc2c(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)cccc2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/C26H27.C24H29.2CH3.2ClH.Si.Zr/c1-17-9-22-3-2-4-24(25(22)10-17)21-5-7-23(8-6-21)26-14-18-11-19(15-26)13-20(12-18)16-26;1-6-8-17(2)20-15-19-9-7-10-22(23(19)16-20)18-11-13-21(14-12-18)24(3,4)5;;;;;;/h2-10,18-20H,11-16H2,1H3;7,9-17H,6,8H2,1-5H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyXGJIHOUMANWWSO-UHFFFAOYSA-N
MW879.30 g/mol
LogP15.79
Rot. Bonds6

About CID 87675020

CID 87675020 (PubChem CID 87675020) has the molecular formula C52H64Cl2SiZr-4 and a molecular weight of 879.30 g/mol.

Molecular Properties

Compound NameCID 87675020
PubChem CID87675020
Molecular FormulaC52H64Cl2SiZr-4
Molecular Weight879.30 g/mol
Exact Mass876.32
IUPAC Name—
SMILESCCCC(C)c1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.Cc1cc2c(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)cccc2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/C26H27.C24H29.2CH3.2ClH.Si.Zr/c1-17-9-22-3-2-4-24(25(22)10-17)21-5-7-23(8-6-21)26-14-18-11-19(15-26)13-20(12-18)16-26;1-6-8-17(2)20-15-19-9-7-10-22(23(19)16-20)18-11-13-21(14-12-18)24(3,4)5;;;;;;/h2-10,18-20H,11-16H2,1H3;7,9-17H,6,8H2,1-5H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyXGJIHOUMANWWSO-UHFFFAOYSA-N
XLogP15.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.30
LogP ≤ 515.79
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 87675020?
The IUPAC name of CID 87675020 (CID 87675020) is not available.
What is the SMILES notation for CID 87675020?
The canonical SMILES for CID 87675020 is CCCC(C)c1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.Cc1cc2c(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)cccc2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr].
What is the InChIKey of CID 87675020?
The InChIKey is XGJIHOUMANWWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27.C24H29.2CH3.2ClH.Si.Zr/c1-17-9-22-3-2-4-24(25(22)10-17)21-5-7-23(8-6-21)26-14-18-11-19(15-26)13-20(12-18)16-26;1-6-8-17(2)20-15-19-9-7-10-22(23(19)16-20)18-11-13-21(14-12-18)24(3,4)5;;;;;;/h2-10,18-20H,11-16H2,1H3;7,9-17H,6,8H2,1-5H3;2*1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87675020?
CID 87675020 has a molecular weight of 879.30 g/mol, XLogP of 15.79, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87675020 is sourced from PubChem (CID 87675020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).