4-[10-(2,1,3-benzothiadiazol-4-yl)-7,7-didodecyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,1,3-benzothiadiazole

C44H58N4S4Si — CID 101482864

IUPAC4-[10-(2,1,3-benzothiadiazol-4-yl)-7,7-didodecyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,1,3-benzothiadiazole
SMILESCCCCCCCCCCCC[Si]1(CCCCCCCCCCCC)c2cc(-c3cccc4nsnc34)sc2-c2sc(-c3cccc4nsnc34)cc21
InChIInChI=1S/C44H58N4S4Si/c1-3-5-7-9-11-13-15-17-19-21-29-53(30-22-20-18-16-14-12-10-8-6-4-2)39-31-37(33-25-23-27-35-41(33)47-51-45-35)49-43(39)44-40(53)32-38(50-44)34-26-24-28-36-42(34)48-52-46-36/h23-28,31-32H,3-22,29-30H2,1-2H3
InChIKeyCPXIGNHAAQDXDT-UHFFFAOYSA-N
MW799.33 g/mol
LogP14.54
Rot. Bonds24

About 4-[10-(2,1,3-benzothiadiazol-4-yl)-7,7-didodecyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,1,3-benzothiadiazole

4-[10-(2,1,3-benzothiadiazol-4-yl)-7,7-didodecyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,1,3-benzothiadiazole (PubChem CID 101482864) has the molecular formula C44H58N4S4Si and a molecular weight of 799.33 g/mol. Its IUPAC name is 4-[10-(2,1,3-benzothiadiazol-4-yl)-7,7-didodecyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-[10-(2,1,3-benzothiadiazol-4-yl)-7,7-didodecyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,1,3-benzothiadiazole
PubChem CID101482864
Molecular FormulaC44H58N4S4Si
Molecular Weight799.33 g/mol
Exact Mass798.33
IUPAC Name4-[10-(2,1,3-benzothiadiazol-4-yl)-7,7-didodecyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,1,3-benzothiadiazole
SMILESCCCCCCCCCCCC[Si]1(CCCCCCCCCCCC)c2cc(-c3cccc4nsnc34)sc2-c2sc(-c3cccc4nsnc34)cc21
InChIInChI=1S/C44H58N4S4Si/c1-3-5-7-9-11-13-15-17-19-21-29-53(30-22-20-18-16-14-12-10-8-6-4-2)39-31-37(33-25-23-27-35-41(33)47-51-45-35)49-43(39)44-40(53)32-38(50-44)34-26-24-28-36-42(34)48-52-46-36/h23-28,31-32H,3-22,29-30H2,1-2H3
InChIKeyCPXIGNHAAQDXDT-UHFFFAOYSA-N
XLogP14.54
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.33
LogP ≤ 514.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[10-(2,1,3-benzothiadiazol-4-yl)-7,7-didodecyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,1,3-benzothiadiazole with MolForge

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Related Compounds

4,7-bis[10-bromo-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]-2,1,3-benzothiadiazole
CID 123305317
4-[7-(2,1,3-benzothiadiazol-4-yl)-9,9-dioctylfluoren-2-yl]-2,1,3-benzothiadiazole
CID 102032574
2,8-bis[3-hexoxy-5-(7,7,10-trihexyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene
CID 162473905
4-(3,3,19,19-tetraoctyl-11-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaen-6-yl)-2,1,3-benzothiadiazole
CID 139212349
4-[7,7-bis(2-ethylhexyl)-10-[7-[5-(2-ethylhexyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[5-(2-ethylhexyl)thiophen-2-yl]-2,1,3-benzothiadiazole
CID 164934074
4-[4-(2,1,3-benzothiadiazol-4-yl)-3,7,9-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl]-2,1,3-benzothiadiazole
CID 171767935
4,7-bis[4-octyl-5-[4-octyl-5-(4-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
CID 101486889
N-[4-(2,1,3-benzothiadiazol-4-yl)phenyl]-4-octyl-N-phenylaniline
CID 102592010
[5-(2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]methanamine
CID 170943912
4-[4-hexyl-5-[4-hexyl-5-[3-hexyl-5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-7-methyl-2,1,3-benzothiadiazole
CID 58121547
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
3,7-diiodo-5,5-dioctylbenzo[b][1]benzosilole
CID 58992262

Frequently Asked Questions

What is the IUPAC name of 4-[10-(2,1,3-benzothiadiazol-4-yl)-7,7-didodecyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,1,3-benzothiadiazole?
The IUPAC name of 4-[10-(2,1,3-benzothiadiazol-4-yl)-7,7-didodecyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,1,3-benzothiadiazole (CID 101482864) is 4-[10-(2,1,3-benzothiadiazol-4-yl)-7,7-didodecyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-[10-(2,1,3-benzothiadiazol-4-yl)-7,7-didodecyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,1,3-benzothiadiazole?
The canonical SMILES for 4-[10-(2,1,3-benzothiadiazol-4-yl)-7,7-didodecyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,1,3-benzothiadiazole is CCCCCCCCCCCC[Si]1(CCCCCCCCCCCC)c2cc(-c3cccc4nsnc34)sc2-c2sc(-c3cccc4nsnc34)cc21.
What is the InChIKey of 4-[10-(2,1,3-benzothiadiazol-4-yl)-7,7-didodecyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,1,3-benzothiadiazole?
The InChIKey is CPXIGNHAAQDXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H58N4S4Si/c1-3-5-7-9-11-13-15-17-19-21-29-53(30-22-20-18-16-14-12-10-8-6-4-2)39-31-37(33-25-23-27-35-41(33)47-51-45-35)49-43(39)44-40(53)32-38(50-44)34-26-24-28-36-42(34)48-52-46-36/h23-28,31-32H,3-22,29-30H2,1-2H3.
What are the key properties of 4-[10-(2,1,3-benzothiadiazol-4-yl)-7,7-didodecyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,1,3-benzothiadiazole?
4-[10-(2,1,3-benzothiadiazol-4-yl)-7,7-didodecyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,1,3-benzothiadiazole has a molecular weight of 799.33 g/mol, XLogP of 14.54, 24 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10-(2,1,3-benzothiadiazol-4-yl)-7,7-didodecyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 101482864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).