CID 87381950

C54H70Cl2SiZr-4 — CID 87381950

IUPAC—
SMILESCc1cc(C)cc(-c2cccc3[cH-]c(CC4(C)CCCCCC4)cc23)c1.Cc1cc(C)cc(-c2cccc3[cH-]c(CC4(C)CCCCCC4)cc23)c1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/2C26H31.2CH3.2ClH.Si.Zr/c2*1-19-13-20(2)15-23(14-19)24-10-8-9-22-16-21(17-25(22)24)18-26(3)11-6-4-5-7-12-26;;;;;;/h2*8-10,13-17H,4-7,11-12,18H2,1-3H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyPVOUDRBTJABXFR-UHFFFAOYSA-N
MW909.37 g/mol
LogP16.85
Rot. Bonds6

About CID 87381950

CID 87381950 (PubChem CID 87381950) has the molecular formula C54H70Cl2SiZr-4 and a molecular weight of 909.37 g/mol.

Molecular Properties

Compound NameCID 87381950
PubChem CID87381950
Molecular FormulaC54H70Cl2SiZr-4
Molecular Weight909.37 g/mol
Exact Mass906.37
IUPAC Name—
SMILESCc1cc(C)cc(-c2cccc3[cH-]c(CC4(C)CCCCCC4)cc23)c1.Cc1cc(C)cc(-c2cccc3[cH-]c(CC4(C)CCCCCC4)cc23)c1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/2C26H31.2CH3.2ClH.Si.Zr/c2*1-19-13-20(2)15-23(14-19)24-10-8-9-22-16-21(17-25(22)24)18-26(3)11-6-4-5-7-12-26;;;;;;/h2*8-10,13-17H,4-7,11-12,18H2,1-3H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyPVOUDRBTJABXFR-UHFFFAOYSA-N
XLogP16.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.37
LogP ≤ 516.85
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 87381950?
The IUPAC name of CID 87381950 (CID 87381950) is not available.
What is the SMILES notation for CID 87381950?
The canonical SMILES for CID 87381950 is Cc1cc(C)cc(-c2cccc3[cH-]c(CC4(C)CCCCCC4)cc23)c1.Cc1cc(C)cc(-c2cccc3[cH-]c(CC4(C)CCCCCC4)cc23)c1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr].
What is the InChIKey of CID 87381950?
The InChIKey is PVOUDRBTJABXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H31.2CH3.2ClH.Si.Zr/c2*1-19-13-20(2)15-23(14-19)24-10-8-9-22-16-21(17-25(22)24)18-26(3)11-6-4-5-7-12-26;;;;;;/h2*8-10,13-17H,4-7,11-12,18H2,1-3H3;2*1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87381950?
CID 87381950 has a molecular weight of 909.37 g/mol, XLogP of 16.85, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87381950 is sourced from PubChem (CID 87381950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).