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

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

Analyze 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 with MolForge

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Related Compounds

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
7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;[7,7-bis(2-ethylhexyl)-10-trimethylstannyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane
CID 159536609
7-(1-benzothiophen-2-yl)-4-[10-[7-(1-benzothiophen-2-yl)-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine
CID 88529901
7-methyl-4-[3,3,14,14-tetrakis(2-ethylhexyl)-6-methyl-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaen-17-yl]-2,1,3-benzothiadiazole
CID 129151110
4-(1,3-benzothiazol-2-yl)-7-[10-[4-(1,3-benzothiazol-2-yl)-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine;7-(1,3-benzothiazol-2-yl)-4-[10-[7-(1,3-benzothiazol-2-yl)-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine;4-[7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[2-[4-[7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiol-6-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine;4-[10-[7-[2-[4-[7,7-bis(2-ethylhexyl)-10-[4-(N-phenylanilino)phenyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-4,8-dihexoxythieno[2,3-f][1]benzothiol-6-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-N,N-diphenylaniline
CID 159158802
2-(9,9-dipropylfluoren-2-yl)-5-[5-[7-[5-[5-(9,9-dipropylfluoren-2-yl)thiophen-2-yl]thiophen-2-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]thiophen-2-yl]thiophene
CID 101479734
2-(9,9-dipropylfluoren-2-yl)-5-[5-[7-[5-[5-[7-[5-[5-(9,9-dipropylfluoren-2-yl)thiophen-2-yl]thiophen-2-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]thiophen-2-yl]thiophen-2-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]thiophen-2-yl]thiophene
CID 101479733
3-ethyl-1-quinoxalin-5-ylheptan-1-ol
CID 105080613
7-[7,7-bis(2-ethylhexyl)-10-[4-(5-thiophen-2-ylthiophen-2-yl)-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-(5-thiophen-2-ylthiophen-2-yl)-[1,2,5]thiadiazolo[3,4-c]pyridine;4-[7,7-dihexyl-10-[7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine;7-[7,7-dihexyl-10-[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine;4-[7,7-dihexyl-10-[7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine;7-[7,7-dihexyl-10-[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine
CID 159460584
4-[7,7-bis(2-ethylhexyl)-10-(5-fluoro-7-thiophen-2-yl-6,7-dihydro-2,1,3-benzothiadiazol-4-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-fluoro-7-thiophen-2-yl-2,1,3-benzothiadiazole
CID 163555206
4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;4,10-dibromo-7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 162084562
2,7-bis[4-[9,9-bis(2-ethylhexyl)fluoren-2-yl]phenyl]-9,9-bis(2-ethylhexyl)fluorene
CID 101111092

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).