1,7-dibutoxy-4,10-di(propan-2-yl)benzo[c][1,5,2,6]benzodithiadiselenocine

C26H36O2S2Se2 — CID 102239666

IUPAC1,7-dibutoxy-4,10-di(propan-2-yl)benzo[c][1,5,2,6]benzodithiadiselenocine
SMILESCCCCOc1ccc(C(C)C)c2c1[Se]Sc1c(C(C)C)ccc(OCCCC)c1[Se]S2
InChIInChI=1S/C26H36O2S2Se2/c1-7-9-15-27-21-13-11-19(17(3)4)23-25(21)31-30-24-20(18(5)6)12-14-22(26(24)32-29-23)28-16-10-8-2/h11-14,17-18H,7-10,15-16H2,1-6H3
InChIKeyNTKKIXCISHUYON-UHFFFAOYSA-N
MW602.63 g/mol
LogP6.68
Rot. Bonds10

About 1,7-dibutoxy-4,10-di(propan-2-yl)benzo[c][1,5,2,6]benzodithiadiselenocine

1,7-dibutoxy-4,10-di(propan-2-yl)benzo[c][1,5,2,6]benzodithiadiselenocine (PubChem CID 102239666) has the molecular formula C26H36O2S2Se2 and a molecular weight of 602.63 g/mol. Its IUPAC name is 1,7-dibutoxy-4,10-di(propan-2-yl)benzo[c][1,5,2,6]benzodithiadiselenocine.

Molecular Properties

Compound Name1,7-dibutoxy-4,10-di(propan-2-yl)benzo[c][1,5,2,6]benzodithiadiselenocine
PubChem CID102239666
Molecular FormulaC26H36O2S2Se2
Molecular Weight602.63 g/mol
Exact Mass604.05
IUPAC Name1,7-dibutoxy-4,10-di(propan-2-yl)benzo[c][1,5,2,6]benzodithiadiselenocine
SMILESCCCCOc1ccc(C(C)C)c2c1[Se]Sc1c(C(C)C)ccc(OCCCC)c1[Se]S2
InChIInChI=1S/C26H36O2S2Se2/c1-7-9-15-27-21-13-11-19(17(3)4)23-25(21)31-30-24-20(18(5)6)12-14-22(26(24)32-29-23)28-16-10-8-2/h11-14,17-18H,7-10,15-16H2,1-6H3
InChIKeyNTKKIXCISHUYON-UHFFFAOYSA-N
XLogP6.68
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.63
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,7-dibutoxy-4,10-di(propan-2-yl)benzo[c][1,5,2,6]benzodithiadiselenocine 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 1,7-dibutoxy-4,10-di(propan-2-yl)benzo[c][1,5,2,6]benzodithiadiselenocine?
The IUPAC name of 1,7-dibutoxy-4,10-di(propan-2-yl)benzo[c][1,5,2,6]benzodithiadiselenocine (CID 102239666) is 1,7-dibutoxy-4,10-di(propan-2-yl)benzo[c][1,5,2,6]benzodithiadiselenocine.
What is the SMILES notation for 1,7-dibutoxy-4,10-di(propan-2-yl)benzo[c][1,5,2,6]benzodithiadiselenocine?
The canonical SMILES for 1,7-dibutoxy-4,10-di(propan-2-yl)benzo[c][1,5,2,6]benzodithiadiselenocine is CCCCOc1ccc(C(C)C)c2c1[Se]Sc1c(C(C)C)ccc(OCCCC)c1[Se]S2.
What is the InChIKey of 1,7-dibutoxy-4,10-di(propan-2-yl)benzo[c][1,5,2,6]benzodithiadiselenocine?
The InChIKey is NTKKIXCISHUYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O2S2Se2/c1-7-9-15-27-21-13-11-19(17(3)4)23-25(21)31-30-24-20(18(5)6)12-14-22(26(24)32-29-23)28-16-10-8-2/h11-14,17-18H,7-10,15-16H2,1-6H3.
What are the key properties of 1,7-dibutoxy-4,10-di(propan-2-yl)benzo[c][1,5,2,6]benzodithiadiselenocine?
1,7-dibutoxy-4,10-di(propan-2-yl)benzo[c][1,5,2,6]benzodithiadiselenocine has a molecular weight of 602.63 g/mol, XLogP of 6.68, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dibutoxy-4,10-di(propan-2-yl)benzo[c][1,5,2,6]benzodithiadiselenocine is sourced from PubChem (CID 102239666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).