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5-[7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]quinoxaline

C33H42N2S2 — CID 102165521

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-[7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]quinoxaline
SMILESCCCCC(CC)CC1(CC(CC)CCCC)c2ccsc2-c2sc(-c3cccc4nccnc34)cc21
InChIInChI=1S/C33H42N2S2/c1-5-9-12-23(7-3)21-33(22-24(8-4)13-10-6-2)26-16-19-36-31(26)32-27(33)20-29(37-32)25-14-11-15-28-30(25)35-18-17-34-28/h11,14-20,23-24H,5-10,12-13,21-22H2,1-4H3
InChIKeyPUKBMCWMUVSZGX-UHFFFAOYSA-N
MW530.85 g/mol
LogP10.90
Rot. Bonds13

About 5-[7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]quinoxaline

5-[7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]quinoxaline (PubChem CID 102165521) has the molecular formula C33H42N2S2 and a molecular weight of 530.85 g/mol. Its IUPAC name is 5-[7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]quinoxaline.

Molecular Properties

Compound Name5-[7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]quinoxaline
PubChem CID102165521
Molecular FormulaC33H42N2S2
Molecular Weight530.85 g/mol
Exact Mass530.28
IUPAC Name5-[7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]quinoxaline
SMILESCCCCC(CC)CC1(CC(CC)CCCC)c2ccsc2-c2sc(-c3cccc4nccnc34)cc21
InChIInChI=1S/C33H42N2S2/c1-5-9-12-23(7-3)21-33(22-24(8-4)13-10-6-2)26-16-19-36-31(26)32-27(33)20-29(37-32)25-14-11-15-28-30(25)35-18-17-34-28/h11,14-20,23-24H,5-10,12-13,21-22H2,1-4H3
InChIKeyPUKBMCWMUVSZGX-UHFFFAOYSA-N
XLogP10.90
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.85
LogP ≤ 510.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]quinoxaline?
The IUPAC name of 5-[7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]quinoxaline (CID 102165521) is 5-[7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]quinoxaline.
What is the SMILES notation for 5-[7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]quinoxaline?
The canonical SMILES for 5-[7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]quinoxaline is CCCCC(CC)CC1(CC(CC)CCCC)c2ccsc2-c2sc(-c3cccc4nccnc34)cc21.
What is the InChIKey of 5-[7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]quinoxaline?
The InChIKey is PUKBMCWMUVSZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N2S2/c1-5-9-12-23(7-3)21-33(22-24(8-4)13-10-6-2)26-16-19-36-31(26)32-27(33)20-29(37-32)25-14-11-15-28-30(25)35-18-17-34-28/h11,14-20,23-24H,5-10,12-13,21-22H2,1-4H3.
What are the key properties of 5-[7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]quinoxaline?
5-[7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]quinoxaline has a molecular weight of 530.85 g/mol, XLogP of 10.90, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]quinoxaline is sourced from PubChem (CID 102165521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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