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

C58H80N2S4 — CID 129151110

IUPAC7-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
SMILESCCCCC(CC)CC1(CC(CC)CCCC)c2cc(-c3ccc(C)c4nsnc34)sc2-c2sc3c4c(ccc3c21)-c1sc(C)cc1C4(CC(CC)CCCC)CC(CC)CCCC
InChIInChI=1S/C58H80N2S4/c1-11-19-23-39(15-5)33-57(34-40(16-6)24-20-12-2)46-31-38(10)61-53(46)44-29-30-45-50-56(63-54(45)49(44)57)55-47(32-48(62-55)43-28-27-37(9)51-52(43)60-64-59-51)58(50,35-41(17-7)25-21-13-3)36-42(18-8)26-22-14-4/h27-32,39-42H,11-26,33-36H2,1-10H3
InChIKeyHZFRZAGBEPHBCX-UHFFFAOYSA-N
MW933.56 g/mol
LogP20.27
Rot. Bonds25

About 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

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 (PubChem CID 129151110) has the molecular formula C58H80N2S4 and a molecular weight of 933.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-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
PubChem CID129151110
Molecular FormulaC58H80N2S4
Molecular Weight933.56 g/mol
Exact Mass932.52
IUPAC Name7-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
SMILESCCCCC(CC)CC1(CC(CC)CCCC)c2cc(-c3ccc(C)c4nsnc34)sc2-c2sc3c4c(ccc3c21)-c1sc(C)cc1C4(CC(CC)CCCC)CC(CC)CCCC
InChIInChI=1S/C58H80N2S4/c1-11-19-23-39(15-5)33-57(34-40(16-6)24-20-12-2)46-31-38(10)61-53(46)44-29-30-45-50-56(63-54(45)49(44)57)55-47(32-48(62-55)43-28-27-37(9)51-52(43)60-64-59-51)58(50,35-41(17-7)25-21-13-3)36-42(18-8)26-22-14-4/h27-32,39-42H,11-26,33-36H2,1-10H3
InChIKeyHZFRZAGBEPHBCX-UHFFFAOYSA-N
XLogP20.27
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500933.56
LogP ≤ 520.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;6,17-dibromo-3,3,14,14-tetra(heptadecyl)-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-octaene;methane;7-methyl-4-[3,3,14,14-tetra(heptadecyl)-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;palladium;bis(tritert-butylphosphane)
CID 160756686
4-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[7,7-dihexyl-10-(7-methyl-2,1,3-benzothiadiazol-4-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,1,3-benzothiadiazole;[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;4,7-dibromo-2,1,3-benzothiadiazole;(7,7-dihexyl-10-trimethylstannyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-trimethylstannane;methane;triphenylphosphane
CID 158640993
4-[9,9-bis(2-ethylhexyl)-7-methylfluoren-2-yl]-7-methyl-2,1,3-benzothiadiazole
CID 90352299
7-methyl-4-[16-methyl-9,9,19,19-tetra(pentadecyl)-10,20-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),6,12,14(18),16-heptaen-6-yl]-2,1,3-benzothiadiazole
CID 90084929
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
4-[4-(7-methyl-2,1,3-benzothiadiazol-4-yl)-8,8-dioctadecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-7-(4-methyl-8,8-dioctadecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)-2,1,3-benzothiadiazole
CID 88855352
7-methyl-4-[9,9,18,18-tetrakis(4-hexylphenyl)-15-methyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-2,1,3-benzothiadiazole
CID 118457211
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
4-[7-[7-[7-[9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]-7-methyl-2,1,3-benzothiadiazole
CID 23568231
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
5,6-difluoro-4-[4-(7-methyl-2,1,3-benzothiadiazol-4-yl)-8,8-dioctadecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-7-(4-methyl-8,8-dioctadecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)-2,1,3-benzothiadiazole
CID 88863056
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCC(CC)CC1(CC(CC)CCCC)c2cc(-c3ccc(C)c4nsnc34)sc2-c2sc3c4c(ccc3c21)-c1sc(C)cc1C4(CC(CC)CCCC)CC(CC)CCCC.
What is the InChIKey of 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?
The InChIKey is HZFRZAGBEPHBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H80N2S4/c1-11-19-23-39(15-5)33-57(34-40(16-6)24-20-12-2)46-31-38(10)61-53(46)44-29-30-45-50-56(63-54(45)49(44)57)55-47(32-48(62-55)43-28-27-37(9)51-52(43)60-64-59-51)58(50,35-41(17-7)25-21-13-3)36-42(18-8)26-22-14-4/h27-32,39-42H,11-26,33-36H2,1-10H3.
What are the key properties of 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?
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 has a molecular weight of 933.56 g/mol, XLogP of 20.27, 25 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 129151110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).