CID 140555306

C64H72SiZr-4 — CID 140555306

IUPAC—
SMILESCc1cc(C)cc(-c2ccc(-c3cc(C)cc(C)c3)c3[cH-]c(CC4CCCC4)cc23)c1.Cc1cc(C)cc(-c2ccc(-c3cc(C)cc(C)c3)c3[cH-]c(CC4CCCC4)cc23)c1.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/2C31H33.2CH3.Si.Zr/c2*1-20-11-21(2)14-26(13-20)28-9-10-29(27-15-22(3)12-23(4)16-27)31-19-25(18-30(28)31)17-24-7-5-6-8-24;;;;/h2*9-16,18-19,24H,5-8,17H2,1-4H3;2*1H3;;/q4*-1;;
InChIKeyXCUOQUUNLQZUSS-UHFFFAOYSA-N
MW960.59 g/mol
LogP18.24
Rot. Bonds8

About CID 140555306

CID 140555306 (PubChem CID 140555306) has the molecular formula C64H72SiZr-4 and a molecular weight of 960.59 g/mol.

Molecular Properties

Compound NameCID 140555306
PubChem CID140555306
Molecular FormulaC64H72SiZr-4
Molecular Weight960.59 g/mol
Exact Mass958.45
IUPAC Name—
SMILESCc1cc(C)cc(-c2ccc(-c3cc(C)cc(C)c3)c3[cH-]c(CC4CCCC4)cc23)c1.Cc1cc(C)cc(-c2ccc(-c3cc(C)cc(C)c3)c3[cH-]c(CC4CCCC4)cc23)c1.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/2C31H33.2CH3.Si.Zr/c2*1-20-11-21(2)14-26(13-20)28-9-10-29(27-15-22(3)12-23(4)16-27)31-19-25(18-30(28)31)17-24-7-5-6-8-24;;;;/h2*9-16,18-19,24H,5-8,17H2,1-4H3;2*1H3;;/q4*-1;;
InChIKeyXCUOQUUNLQZUSS-UHFFFAOYSA-N
XLogP18.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500960.59
LogP ≤ 518.24
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 140555306?
The IUPAC name of CID 140555306 (CID 140555306) is not available.
What is the SMILES notation for CID 140555306?
The canonical SMILES for CID 140555306 is Cc1cc(C)cc(-c2ccc(-c3cc(C)cc(C)c3)c3[cH-]c(CC4CCCC4)cc23)c1.Cc1cc(C)cc(-c2ccc(-c3cc(C)cc(C)c3)c3[cH-]c(CC4CCCC4)cc23)c1.[CH3-].[CH3-].[Si]=[Zr].
What is the InChIKey of CID 140555306?
The InChIKey is XCUOQUUNLQZUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C31H33.2CH3.Si.Zr/c2*1-20-11-21(2)14-26(13-20)28-9-10-29(27-15-22(3)12-23(4)16-27)31-19-25(18-30(28)31)17-24-7-5-6-8-24;;;;/h2*9-16,18-19,24H,5-8,17H2,1-4H3;2*1H3;;/q4*-1;;.
What are the key properties of CID 140555306?
CID 140555306 has a molecular weight of 960.59 g/mol, XLogP of 18.24, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140555306 is sourced from PubChem (CID 140555306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).