CID 68872144

C44H46Si — CID 68872144

IUPAC—
SMILESC1=C(C2CCCCC2)C(C[Si]CC2C(C3CCCCC3)=Cc3c(-c4ccccc4)cccc32)c2cccc(-c3ccccc3)c21
InChIInChI=1S/C44H46Si/c1-5-15-31(16-6-1)35-23-13-25-37-41(35)27-39(33-19-9-3-10-20-33)43(37)29-45-30-44-38-26-14-24-36(32-17-7-2-8-18-32)42(38)28-40(44)34-21-11-4-12-22-34/h1-2,5-8,13-18,23-28,33-34,43-44H,3-4,9-12,19-22,29-30H2
InChIKeyOYPMLCFOKGITQL-UHFFFAOYSA-N
MW602.94 g/mol
LogP12.38
Rot. Bonds8

About CID 68872144

CID 68872144 (PubChem CID 68872144) has the molecular formula C44H46Si and a molecular weight of 602.94 g/mol.

Molecular Properties

Compound NameCID 68872144
PubChem CID68872144
Molecular FormulaC44H46Si
Molecular Weight602.94 g/mol
Exact Mass602.34
IUPAC Name—
SMILESC1=C(C2CCCCC2)C(C[Si]CC2C(C3CCCCC3)=Cc3c(-c4ccccc4)cccc32)c2cccc(-c3ccccc3)c21
InChIInChI=1S/C44H46Si/c1-5-15-31(16-6-1)35-23-13-25-37-41(35)27-39(33-19-9-3-10-20-33)43(37)29-45-30-44-38-26-14-24-36(32-17-7-2-8-18-32)42(38)28-40(44)34-21-11-4-12-22-34/h1-2,5-8,13-18,23-28,33-34,43-44H,3-4,9-12,19-22,29-30H2
InChIKeyOYPMLCFOKGITQL-UHFFFAOYSA-N
XLogP12.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.94
LogP ≤ 512.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 68872144?
The IUPAC name of CID 68872144 (CID 68872144) is not available.
What is the SMILES notation for CID 68872144?
The canonical SMILES for CID 68872144 is C1=C(C2CCCCC2)C(C[Si]CC2C(C3CCCCC3)=Cc3c(-c4ccccc4)cccc32)c2cccc(-c3ccccc3)c21.
What is the InChIKey of CID 68872144?
The InChIKey is OYPMLCFOKGITQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46Si/c1-5-15-31(16-6-1)35-23-13-25-37-41(35)27-39(33-19-9-3-10-20-33)43(37)29-45-30-44-38-26-14-24-36(32-17-7-2-8-18-32)42(38)28-40(44)34-21-11-4-12-22-34/h1-2,5-8,13-18,23-28,33-34,43-44H,3-4,9-12,19-22,29-30H2.
What are the key properties of CID 68872144?
CID 68872144 has a molecular weight of 602.94 g/mol, XLogP of 12.38, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 68872144 is sourced from PubChem (CID 68872144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).