2-[4,8-bis(2-ethylhexoxy)-2-(4-octyl-1,3-selenazol-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-4-octyl-1,3-selenazole

C48H72N2O2S2Se2 — CID 140608746

IUPAC2-[4,8-bis(2-ethylhexoxy)-2-(4-octyl-1,3-selenazol-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-4-octyl-1,3-selenazole
SMILESCCCCCCCCc1c[se]c(-c2cc3c(OCC(CC)CCCC)c4sc(-c5nc(CCCCCCCC)c[se]5)cc4c(OCC(CC)CCCC)c3s2)n1
InChIInChI=1S/C48H72N2O2S2Se2/c1-7-13-17-19-21-23-27-37-33-55-47(49-37)41-29-39-43(51-31-35(11-5)25-15-9-3)46-40(44(45(39)53-41)52-32-36(12-6)26-16-10-4)30-42(54-46)48-50-38(34-56-48)28-24-22-20-18-14-8-2/h29-30,33-36H,7-28,31-32H2,1-6H3
InChIKeyJMOPOJGYLBCGAP-UHFFFAOYSA-N
MW931.17 g/mol
LogP15.35
Rot. Bonds30

About 2-[4,8-bis(2-ethylhexoxy)-2-(4-octyl-1,3-selenazol-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-4-octyl-1,3-selenazole

2-[4,8-bis(2-ethylhexoxy)-2-(4-octyl-1,3-selenazol-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-4-octyl-1,3-selenazole (PubChem CID 140608746) has the molecular formula C48H72N2O2S2Se2 and a molecular weight of 931.17 g/mol. Its IUPAC name is 2-[4,8-bis(2-ethylhexoxy)-2-(4-octyl-1,3-selenazol-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-4-octyl-1,3-selenazole.

Molecular Properties

Compound Name2-[4,8-bis(2-ethylhexoxy)-2-(4-octyl-1,3-selenazol-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-4-octyl-1,3-selenazole
PubChem CID140608746
Molecular FormulaC48H72N2O2S2Se2
Molecular Weight931.17 g/mol
Exact Mass932.34
IUPAC Name2-[4,8-bis(2-ethylhexoxy)-2-(4-octyl-1,3-selenazol-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-4-octyl-1,3-selenazole
SMILESCCCCCCCCc1c[se]c(-c2cc3c(OCC(CC)CCCC)c4sc(-c5nc(CCCCCCCC)c[se]5)cc4c(OCC(CC)CCCC)c3s2)n1
InChIInChI=1S/C48H72N2O2S2Se2/c1-7-13-17-19-21-23-27-37-33-55-47(49-37)41-29-39-43(51-31-35(11-5)25-15-9-3)46-40(44(45(39)53-41)52-32-36(12-6)26-16-10-4)30-42(54-46)48-50-38(34-56-48)28-24-22-20-18-14-8-2/h29-30,33-36H,7-28,31-32H2,1-6H3
InChIKeyJMOPOJGYLBCGAP-UHFFFAOYSA-N
XLogP15.35
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500931.17
LogP ≤ 515.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4,8-bis(2-ethylhexoxy)-2-(4-octyl-1,3-selenazol-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-4-octyl-1,3-selenazole?
The IUPAC name of 2-[4,8-bis(2-ethylhexoxy)-2-(4-octyl-1,3-selenazol-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-4-octyl-1,3-selenazole (CID 140608746) is 2-[4,8-bis(2-ethylhexoxy)-2-(4-octyl-1,3-selenazol-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-4-octyl-1,3-selenazole.
What is the SMILES notation for 2-[4,8-bis(2-ethylhexoxy)-2-(4-octyl-1,3-selenazol-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-4-octyl-1,3-selenazole?
The canonical SMILES for 2-[4,8-bis(2-ethylhexoxy)-2-(4-octyl-1,3-selenazol-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-4-octyl-1,3-selenazole is CCCCCCCCc1c[se]c(-c2cc3c(OCC(CC)CCCC)c4sc(-c5nc(CCCCCCCC)c[se]5)cc4c(OCC(CC)CCCC)c3s2)n1.
What is the InChIKey of 2-[4,8-bis(2-ethylhexoxy)-2-(4-octyl-1,3-selenazol-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-4-octyl-1,3-selenazole?
The InChIKey is JMOPOJGYLBCGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H72N2O2S2Se2/c1-7-13-17-19-21-23-27-37-33-55-47(49-37)41-29-39-43(51-31-35(11-5)25-15-9-3)46-40(44(45(39)53-41)52-32-36(12-6)26-16-10-4)30-42(54-46)48-50-38(34-56-48)28-24-22-20-18-14-8-2/h29-30,33-36H,7-28,31-32H2,1-6H3.
What are the key properties of 2-[4,8-bis(2-ethylhexoxy)-2-(4-octyl-1,3-selenazol-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-4-octyl-1,3-selenazole?
2-[4,8-bis(2-ethylhexoxy)-2-(4-octyl-1,3-selenazol-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-4-octyl-1,3-selenazole has a molecular weight of 931.17 g/mol, XLogP of 15.35, 30 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,8-bis(2-ethylhexoxy)-2-(4-octyl-1,3-selenazol-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-4-octyl-1,3-selenazole is sourced from PubChem (CID 140608746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).