CID 162266828

C26H42B2N2S4 — CID 162266828

IUPAC—
SMILESCC.CC.CC.CC.CC(N=S)c1ccccc1.CC1(c2ccccc2)NC(=S)SC1=S.[B].[B]
InChIInChI=1S/C10H9NS3.C8H9NS.4C2H6.2B/c1-10(7-5-3-2-4-6-7)8(12)14-9(13)11-10;1-7(9-10)8-5-3-2-4-6-8;4*1-2;;/h2-6H,1H3,(H,11,13);2-7H,1H3;4*1-2H3;;
InChIKeyVJSRFYQJAQVKNL-UHFFFAOYSA-N
MW532.53 g/mol
LogP8.67
Rot. Bonds3

About CID 162266828

CID 162266828 (PubChem CID 162266828) has the molecular formula C26H42B2N2S4 and a molecular weight of 532.53 g/mol.

Molecular Properties

Compound NameCID 162266828
PubChem CID162266828
Molecular FormulaC26H42B2N2S4
Molecular Weight532.53 g/mol
Exact Mass532.24
IUPAC Name—
SMILESCC.CC.CC.CC.CC(N=S)c1ccccc1.CC1(c2ccccc2)NC(=S)SC1=S.[B].[B]
InChIInChI=1S/C10H9NS3.C8H9NS.4C2H6.2B/c1-10(7-5-3-2-4-6-7)8(12)14-9(13)11-10;1-7(9-10)8-5-3-2-4-6-8;4*1-2;;/h2-6H,1H3,(H,11,13);2-7H,1H3;4*1-2H3;;
InChIKeyVJSRFYQJAQVKNL-UHFFFAOYSA-N
XLogP8.67
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.53
LogP ≤ 58.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 162266828?
The IUPAC name of CID 162266828 (CID 162266828) is not available.
What is the SMILES notation for CID 162266828?
The canonical SMILES for CID 162266828 is CC.CC.CC.CC.CC(N=S)c1ccccc1.CC1(c2ccccc2)NC(=S)SC1=S.[B].[B].
What is the InChIKey of CID 162266828?
The InChIKey is VJSRFYQJAQVKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NS3.C8H9NS.4C2H6.2B/c1-10(7-5-3-2-4-6-7)8(12)14-9(13)11-10;1-7(9-10)8-5-3-2-4-6-8;4*1-2;;/h2-6H,1H3,(H,11,13);2-7H,1H3;4*1-2H3;;.
What are the key properties of CID 162266828?
CID 162266828 has a molecular weight of 532.53 g/mol, XLogP of 8.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162266828 is sourced from PubChem (CID 162266828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).