4,7-bis[7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,1,3-benzoxadiazole

C56H76N2OS4 — CID 101488228

IUPAC4,7-bis[7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,1,3-benzoxadiazole
SMILESCCCCC(CC)CC1(CC(CC)CCCC)c2ccsc2-c2sc(-c3ccc(-c4cc5c(s4)-c4sccc4C5(CC(CC)CCCC)CC(CC)CCCC)c4nonc34)cc21
InChIInChI=1S/C56H76N2OS4/c1-9-17-21-37(13-5)33-55(34-38(14-6)22-18-10-2)43-27-29-60-51(43)53-45(55)31-47(62-53)41-25-26-42(50-49(41)57-59-58-50)48-32-46-54(63-48)52-44(28-30-61-52)56(46,35-39(15-7)23-19-11-3)36-40(16-8)24-20-12-4/h25-32,37-40H,9-24,33-36H2,1-8H3
InChIKeyZRGGIRQQOBUYMI-UHFFFAOYSA-N
MW921.50 g/mol
LogP19.76
Rot. Bonds26

About 4,7-bis[7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,1,3-benzoxadiazole

4,7-bis[7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,1,3-benzoxadiazole (PubChem CID 101488228) has the molecular formula C56H76N2OS4 and a molecular weight of 921.50 g/mol. Its IUPAC name is 4,7-bis[7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name4,7-bis[7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,1,3-benzoxadiazole
PubChem CID101488228
Molecular FormulaC56H76N2OS4
Molecular Weight921.50 g/mol
Exact Mass920.48
IUPAC Name4,7-bis[7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,1,3-benzoxadiazole
SMILESCCCCC(CC)CC1(CC(CC)CCCC)c2ccsc2-c2sc(-c3ccc(-c4cc5c(s4)-c4sccc4C5(CC(CC)CCCC)CC(CC)CCCC)c4nonc34)cc21
InChIInChI=1S/C56H76N2OS4/c1-9-17-21-37(13-5)33-55(34-38(14-6)22-18-10-2)43-27-29-60-51(43)53-45(55)31-47(62-53)41-25-26-42(50-49(41)57-59-58-50)48-32-46-54(63-48)52-44(28-30-61-52)56(46,35-39(15-7)23-19-11-3)36-40(16-8)24-20-12-4/h25-32,37-40H,9-24,33-36H2,1-8H3
InChIKeyZRGGIRQQOBUYMI-UHFFFAOYSA-N
XLogP19.76
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.50
LogP ≤ 519.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4,7-bis[7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,1,3-benzoxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,7-bis[7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,1,3-benzoxadiazole?
The IUPAC name of 4,7-bis[7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,1,3-benzoxadiazole (CID 101488228) is 4,7-bis[7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,1,3-benzoxadiazole.
What is the SMILES notation for 4,7-bis[7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,1,3-benzoxadiazole?
The canonical SMILES for 4,7-bis[7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,1,3-benzoxadiazole is CCCCC(CC)CC1(CC(CC)CCCC)c2ccsc2-c2sc(-c3ccc(-c4cc5c(s4)-c4sccc4C5(CC(CC)CCCC)CC(CC)CCCC)c4nonc34)cc21.
What is the InChIKey of 4,7-bis[7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,1,3-benzoxadiazole?
The InChIKey is ZRGGIRQQOBUYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H76N2OS4/c1-9-17-21-37(13-5)33-55(34-38(14-6)22-18-10-2)43-27-29-60-51(43)53-45(55)31-47(62-53)41-25-26-42(50-49(41)57-59-58-50)48-32-46-54(63-48)52-44(28-30-61-52)56(46,35-39(15-7)23-19-11-3)36-40(16-8)24-20-12-4/h25-32,37-40H,9-24,33-36H2,1-8H3.
What are the key properties of 4,7-bis[7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,1,3-benzoxadiazole?
4,7-bis[7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,1,3-benzoxadiazole has a molecular weight of 921.50 g/mol, XLogP of 19.76, 26 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis[7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,1,3-benzoxadiazole is sourced from PubChem (CID 101488228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).