CID 167051213

C44H34N4O4S4 — CID 167051213

IUPAC—
SMILESCOc1cc(C=C(C#N)C#N)sc1-c1cc2c(s1)-c1cc3c(cc1OC21CCCCC1)-c1sc(-c2sc(C=C(C#N)C#N)cc2OC)cc1C1(CCCCC1)O3
InChIInChI=1S/C44H34N4O4S4/c1-49-35-15-27(13-25(21-45)22-46)53-41(35)37-19-31-39(55-37)29-17-34-30(18-33(29)51-43(31)9-5-3-6-10-43)40-32(44(52-34)11-7-4-8-12-44)20-38(56-40)42-36(50-2)16-28(54-42)14-26(23-47)24-48/h13-20H,3-12H2,1-2H3
InChIKeyVGWCFZCLIYEVNN-UHFFFAOYSA-N
MW811.05 g/mol
LogP12.58
Rot. Bonds6

About CID 167051213

CID 167051213 (PubChem CID 167051213) has the molecular formula C44H34N4O4S4 and a molecular weight of 811.05 g/mol.

Molecular Properties

Compound NameCID 167051213
PubChem CID167051213
Molecular FormulaC44H34N4O4S4
Molecular Weight811.05 g/mol
Exact Mass810.15
IUPAC Name—
SMILESCOc1cc(C=C(C#N)C#N)sc1-c1cc2c(s1)-c1cc3c(cc1OC21CCCCC1)-c1sc(-c2sc(C=C(C#N)C#N)cc2OC)cc1C1(CCCCC1)O3
InChIInChI=1S/C44H34N4O4S4/c1-49-35-15-27(13-25(21-45)22-46)53-41(35)37-19-31-39(55-37)29-17-34-30(18-33(29)51-43(31)9-5-3-6-10-43)40-32(44(52-34)11-7-4-8-12-44)20-38(56-40)42-36(50-2)16-28(54-42)14-26(23-47)24-48/h13-20H,3-12H2,1-2H3
InChIKeyVGWCFZCLIYEVNN-UHFFFAOYSA-N
XLogP12.58
TPSA132.08 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500811.05
LogP ≤ 512.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze CID 167051213 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 167051213?
The IUPAC name of CID 167051213 (CID 167051213) is not available.
What is the SMILES notation for CID 167051213?
The canonical SMILES for CID 167051213 is COc1cc(C=C(C#N)C#N)sc1-c1cc2c(s1)-c1cc3c(cc1OC21CCCCC1)-c1sc(-c2sc(C=C(C#N)C#N)cc2OC)cc1C1(CCCCC1)O3.
What is the InChIKey of CID 167051213?
The InChIKey is VGWCFZCLIYEVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34N4O4S4/c1-49-35-15-27(13-25(21-45)22-46)53-41(35)37-19-31-39(55-37)29-17-34-30(18-33(29)51-43(31)9-5-3-6-10-43)40-32(44(52-34)11-7-4-8-12-44)20-38(56-40)42-36(50-2)16-28(54-42)14-26(23-47)24-48/h13-20H,3-12H2,1-2H3.
What are the key properties of CID 167051213?
CID 167051213 has a molecular weight of 811.05 g/mol, XLogP of 12.58, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167051213 is sourced from PubChem (CID 167051213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).