CID 87674428

C53H64Cl2SiZr-4 — CID 87674428

IUPAC—
SMILESCC(C)c1ccc(-c2cccc3[cH-]c(C4CCCCC4)cc23)cc1.CCc1cc2c(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)cccc2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/C27H29.C24H27.2CH3.2ClH.Si.Zr/c1-2-18-13-23-4-3-5-25(26(23)14-18)22-6-8-24(9-7-22)27-15-19-10-20(16-27)12-21(11-19)17-27;1-17(2)18-11-13-20(14-12-18)23-10-6-9-21-15-22(16-24(21)23)19-7-4-3-5-8-19;;;;;;/h3-9,13-14,19-21H,2,10-12,15-17H2,1H3;6,9-17,19H,3-5,7-8H2,1-2H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyOJAZKDRCSDQPPS-UHFFFAOYSA-N
MW891.31 g/mol
LogP16.01
Rot. Bonds6

About CID 87674428

CID 87674428 (PubChem CID 87674428) has the molecular formula C53H64Cl2SiZr-4 and a molecular weight of 891.31 g/mol.

Molecular Properties

Compound NameCID 87674428
PubChem CID87674428
Molecular FormulaC53H64Cl2SiZr-4
Molecular Weight891.31 g/mol
Exact Mass888.32
IUPAC Name—
SMILESCC(C)c1ccc(-c2cccc3[cH-]c(C4CCCCC4)cc23)cc1.CCc1cc2c(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)cccc2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/C27H29.C24H27.2CH3.2ClH.Si.Zr/c1-2-18-13-23-4-3-5-25(26(23)14-18)22-6-8-24(9-7-22)27-15-19-10-20(16-27)12-21(11-19)17-27;1-17(2)18-11-13-20(14-12-18)23-10-6-9-21-15-22(16-24(21)23)19-7-4-3-5-8-19;;;;;;/h3-9,13-14,19-21H,2,10-12,15-17H2,1H3;6,9-17,19H,3-5,7-8H2,1-2H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyOJAZKDRCSDQPPS-UHFFFAOYSA-N
XLogP16.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.31
LogP ≤ 516.01
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 87674428?
The IUPAC name of CID 87674428 (CID 87674428) is not available.
What is the SMILES notation for CID 87674428?
The canonical SMILES for CID 87674428 is CC(C)c1ccc(-c2cccc3[cH-]c(C4CCCCC4)cc23)cc1.CCc1cc2c(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)cccc2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr].
What is the InChIKey of CID 87674428?
The InChIKey is OJAZKDRCSDQPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29.C24H27.2CH3.2ClH.Si.Zr/c1-2-18-13-23-4-3-5-25(26(23)14-18)22-6-8-24(9-7-22)27-15-19-10-20(16-27)12-21(11-19)17-27;1-17(2)18-11-13-20(14-12-18)23-10-6-9-21-15-22(16-24(21)23)19-7-4-3-5-8-19;;;;;;/h3-9,13-14,19-21H,2,10-12,15-17H2,1H3;6,9-17,19H,3-5,7-8H2,1-2H3;2*1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87674428?
CID 87674428 has a molecular weight of 891.31 g/mol, XLogP of 16.01, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87674428 is sourced from PubChem (CID 87674428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).