CID 87381444

C50H62Cl2O2SiZr-4 — CID 87381444

IUPAC—
SMILESCC1(Cc2cc3c(-c4ccccc4C(C)(C)C)cccc3[cH-]2)COC1.CC1(Cc2cc3c(-c4ccccc4C(C)(C)C)cccc3[cH-]2)COC1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/2C24H27O.2CH3.2ClH.Si.Zr/c2*1-23(2,3)22-11-6-5-9-20(22)19-10-7-8-18-12-17(13-21(18)19)14-24(4)15-25-16-24;;;;;;/h2*5-13H,14-16H2,1-4H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyZEXOLDBVWJRYCI-UHFFFAOYSA-N
MW885.26 g/mol
LogP13.57
Rot. Bonds6

About CID 87381444

CID 87381444 (PubChem CID 87381444) has the molecular formula C50H62Cl2O2SiZr-4 and a molecular weight of 885.26 g/mol.

Molecular Properties

Compound NameCID 87381444
PubChem CID87381444
Molecular FormulaC50H62Cl2O2SiZr-4
Molecular Weight885.26 g/mol
Exact Mass882.30
IUPAC Name—
SMILESCC1(Cc2cc3c(-c4ccccc4C(C)(C)C)cccc3[cH-]2)COC1.CC1(Cc2cc3c(-c4ccccc4C(C)(C)C)cccc3[cH-]2)COC1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/2C24H27O.2CH3.2ClH.Si.Zr/c2*1-23(2,3)22-11-6-5-9-20(22)19-10-7-8-18-12-17(13-21(18)19)14-24(4)15-25-16-24;;;;;;/h2*5-13H,14-16H2,1-4H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyZEXOLDBVWJRYCI-UHFFFAOYSA-N
XLogP13.57
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.26
LogP ≤ 513.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 87381444?
The IUPAC name of CID 87381444 (CID 87381444) is not available.
What is the SMILES notation for CID 87381444?
The canonical SMILES for CID 87381444 is CC1(Cc2cc3c(-c4ccccc4C(C)(C)C)cccc3[cH-]2)COC1.CC1(Cc2cc3c(-c4ccccc4C(C)(C)C)cccc3[cH-]2)COC1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr].
What is the InChIKey of CID 87381444?
The InChIKey is ZEXOLDBVWJRYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H27O.2CH3.2ClH.Si.Zr/c2*1-23(2,3)22-11-6-5-9-20(22)19-10-7-8-18-12-17(13-21(18)19)14-24(4)15-25-16-24;;;;;;/h2*5-13H,14-16H2,1-4H3;2*1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87381444?
CID 87381444 has a molecular weight of 885.26 g/mol, XLogP of 13.57, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87381444 is sourced from PubChem (CID 87381444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).