CID 87381333

C54H58Cl2SiZr-4 — CID 87381333

IUPAC—
SMILESCCC1(Cc2cc3c(-c4cccc5ccccc45)cccc3[cH-]2)CCC1.CCC1(Cc2cc3c(-c4cccc5ccccc45)cccc3[cH-]2)CCC1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/2C26H25.2CH3.2ClH.Si.Zr/c2*1-2-26(14-7-15-26)18-19-16-21-10-6-13-24(25(21)17-19)23-12-5-9-20-8-3-4-11-22(20)23;;;;;;/h2*3-6,8-13,16-17H,2,7,14-15,18H2,1H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyUUDOJYCTXHZUJP-UHFFFAOYSA-N
MW897.27 g/mol
LogP16.36
Rot. Bonds8

About CID 87381333

CID 87381333 (PubChem CID 87381333) has the molecular formula C54H58Cl2SiZr-4 and a molecular weight of 897.27 g/mol.

Molecular Properties

Compound NameCID 87381333
PubChem CID87381333
Molecular FormulaC54H58Cl2SiZr-4
Molecular Weight897.27 g/mol
Exact Mass894.28
IUPAC Name—
SMILESCCC1(Cc2cc3c(-c4cccc5ccccc45)cccc3[cH-]2)CCC1.CCC1(Cc2cc3c(-c4cccc5ccccc45)cccc3[cH-]2)CCC1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/2C26H25.2CH3.2ClH.Si.Zr/c2*1-2-26(14-7-15-26)18-19-16-21-10-6-13-24(25(21)17-19)23-12-5-9-20-8-3-4-11-22(20)23;;;;;;/h2*3-6,8-13,16-17H,2,7,14-15,18H2,1H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyUUDOJYCTXHZUJP-UHFFFAOYSA-N
XLogP16.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.27
LogP ≤ 516.36
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 87381333?
The IUPAC name of CID 87381333 (CID 87381333) is not available.
What is the SMILES notation for CID 87381333?
The canonical SMILES for CID 87381333 is CCC1(Cc2cc3c(-c4cccc5ccccc45)cccc3[cH-]2)CCC1.CCC1(Cc2cc3c(-c4cccc5ccccc45)cccc3[cH-]2)CCC1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr].
What is the InChIKey of CID 87381333?
The InChIKey is UUDOJYCTXHZUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H25.2CH3.2ClH.Si.Zr/c2*1-2-26(14-7-15-26)18-19-16-21-10-6-13-24(25(21)17-19)23-12-5-9-20-8-3-4-11-22(20)23;;;;;;/h2*3-6,8-13,16-17H,2,7,14-15,18H2,1H3;2*1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87381333?
CID 87381333 has a molecular weight of 897.27 g/mol, XLogP of 16.36, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87381333 is sourced from PubChem (CID 87381333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).