4,12-dibromo-8-icosyl-3,13-dithia-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7,9-dione

C30H43Br2NO2S2 — CID 67400939

IUPAC4,12-dibromo-8-icosyl-3,13-dithia-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7,9-dione
SMILESCCCCCCCCCCCCCCCCCCCCn1c(=O)c2cc(Br)sc2c2sc(Br)cc2c1=O
InChIInChI=1S/C30H43Br2NO2S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-33-29(34)23-21-25(31)36-27(23)28-24(30(33)35)22-26(32)37-28/h21-22H,2-20H2,1H3
InChIKeySHDMSACRNKRPMT-UHFFFAOYSA-N
MW673.62 g/mol
LogP11.20
Rot. Bonds19

About 4,12-dibromo-8-icosyl-3,13-dithia-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7,9-dione

4,12-dibromo-8-icosyl-3,13-dithia-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7,9-dione (PubChem CID 67400939) has the molecular formula C30H43Br2NO2S2 and a molecular weight of 673.62 g/mol. Its IUPAC name is 4,12-dibromo-8-icosyl-3,13-dithia-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7,9-dione.

Molecular Properties

Compound Name4,12-dibromo-8-icosyl-3,13-dithia-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7,9-dione
PubChem CID67400939
Molecular FormulaC30H43Br2NO2S2
Molecular Weight673.62 g/mol
Exact Mass671.11
IUPAC Name4,12-dibromo-8-icosyl-3,13-dithia-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7,9-dione
SMILESCCCCCCCCCCCCCCCCCCCCn1c(=O)c2cc(Br)sc2c2sc(Br)cc2c1=O
InChIInChI=1S/C30H43Br2NO2S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-33-29(34)23-21-25(31)36-27(23)28-24(30(33)35)22-26(32)37-28/h21-22H,2-20H2,1H3
InChIKeySHDMSACRNKRPMT-UHFFFAOYSA-N
XLogP11.20
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.62
LogP ≤ 511.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4,12-dibromo-8-icosyl-3,13-dithia-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7,9-dione 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 4,12-dibromo-8-icosyl-3,13-dithia-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7,9-dione?
The IUPAC name of 4,12-dibromo-8-icosyl-3,13-dithia-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7,9-dione (CID 67400939) is 4,12-dibromo-8-icosyl-3,13-dithia-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7,9-dione.
What is the SMILES notation for 4,12-dibromo-8-icosyl-3,13-dithia-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7,9-dione?
The canonical SMILES for 4,12-dibromo-8-icosyl-3,13-dithia-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7,9-dione is CCCCCCCCCCCCCCCCCCCCn1c(=O)c2cc(Br)sc2c2sc(Br)cc2c1=O.
What is the InChIKey of 4,12-dibromo-8-icosyl-3,13-dithia-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7,9-dione?
The InChIKey is SHDMSACRNKRPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43Br2NO2S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-33-29(34)23-21-25(31)36-27(23)28-24(30(33)35)22-26(32)37-28/h21-22H,2-20H2,1H3.
What are the key properties of 4,12-dibromo-8-icosyl-3,13-dithia-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7,9-dione?
4,12-dibromo-8-icosyl-3,13-dithia-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7,9-dione has a molecular weight of 673.62 g/mol, XLogP of 11.20, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,12-dibromo-8-icosyl-3,13-dithia-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7,9-dione is sourced from PubChem (CID 67400939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).