5-fluoro-4-propan-2-yl-7-[13,13,26,26-tetrakis(2-ethylhexyl)-21-propan-2-yl-7,20-dithiaheptacyclo[14.10.0.03,14.04,12.06,10.017,25.019,23]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaen-8-yl]-2,1,3-benzothiadiazole

C68H91FN2S3 — CID 153293122

IUPAC5-fluoro-4-propan-2-yl-7-[13,13,26,26-tetrakis(2-ethylhexyl)-21-propan-2-yl-7,20-dithiaheptacyclo[14.10.0.03,14.04,12.06,10.017,25.019,23]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaen-8-yl]-2,1,3-benzothiadiazole
SMILESCCCCC(CC)CC1(CC(CC)CCCC)c2cc3c(cc2-c2cc4sc(-c5cc(F)c(C(C)C)c6nsnc56)cc4cc21)C(CC(CC)CCCC)(CC(CC)CCCC)c1cc2cc(C(C)C)sc2cc1-3
InChIInChI=1S/C68H91FN2S3/c1-13-21-25-44(17-5)38-67(39-45(18-6)26-22-14-2)55-29-48-31-60(42(9)10)72-61(48)36-52(55)50-33-58-51(34-57(50)67)53-37-62-49(32-63(73-62)54-35-59(69)64(43(11)12)66-65(54)70-74-71-66)30-56(53)68(58,40-46(19-7)27-23-15-3)41-47(20-8)28-24-16-4/h29-37,42-47H,13-28,38-41H2,1-12H3
InChIKeyWDVLAECQFLFWLO-UHFFFAOYSA-N
MW1051.69 g/mol
LogP23.13
Rot. Bonds27

About 5-fluoro-4-propan-2-yl-7-[13,13,26,26-tetrakis(2-ethylhexyl)-21-propan-2-yl-7,20-dithiaheptacyclo[14.10.0.03,14.04,12.06,10.017,25.019,23]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaen-8-yl]-2,1,3-benzothiadiazole

5-fluoro-4-propan-2-yl-7-[13,13,26,26-tetrakis(2-ethylhexyl)-21-propan-2-yl-7,20-dithiaheptacyclo[14.10.0.03,14.04,12.06,10.017,25.019,23]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaen-8-yl]-2,1,3-benzothiadiazole (PubChem CID 153293122) has the molecular formula C68H91FN2S3 and a molecular weight of 1051.69 g/mol. Its IUPAC name is 5-fluoro-4-propan-2-yl-7-[13,13,26,26-tetrakis(2-ethylhexyl)-21-propan-2-yl-7,20-dithiaheptacyclo[14.10.0.03,14.04,12.06,10.017,25.019,23]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaen-8-yl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name5-fluoro-4-propan-2-yl-7-[13,13,26,26-tetrakis(2-ethylhexyl)-21-propan-2-yl-7,20-dithiaheptacyclo[14.10.0.03,14.04,12.06,10.017,25.019,23]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaen-8-yl]-2,1,3-benzothiadiazole
PubChem CID153293122
Molecular FormulaC68H91FN2S3
Molecular Weight1051.69 g/mol
Exact Mass1050.63
IUPAC Name5-fluoro-4-propan-2-yl-7-[13,13,26,26-tetrakis(2-ethylhexyl)-21-propan-2-yl-7,20-dithiaheptacyclo[14.10.0.03,14.04,12.06,10.017,25.019,23]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaen-8-yl]-2,1,3-benzothiadiazole
SMILESCCCCC(CC)CC1(CC(CC)CCCC)c2cc3c(cc2-c2cc4sc(-c5cc(F)c(C(C)C)c6nsnc56)cc4cc21)C(CC(CC)CCCC)(CC(CC)CCCC)c1cc2cc(C(C)C)sc2cc1-3
InChIInChI=1S/C68H91FN2S3/c1-13-21-25-44(17-5)38-67(39-45(18-6)26-22-14-2)55-29-48-31-60(42(9)10)72-61(48)36-52(55)50-33-58-51(34-57(50)67)53-37-62-49(32-63(73-62)54-35-59(69)64(43(11)12)66-65(54)70-74-71-66)30-56(53)68(58,40-46(19-7)27-23-15-3)41-47(20-8)28-24-16-4/h29-37,42-47H,13-28,38-41H2,1-12H3
InChIKeyWDVLAECQFLFWLO-UHFFFAOYSA-N
XLogP23.13
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001051.69
LogP ≤ 523.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-fluoro-4-propan-2-yl-7-[13,13,26,26-tetrakis(2-ethylhexyl)-21-propan-2-yl-7,20-dithiaheptacyclo[14.10.0.03,14.04,12.06,10.017,25.019,23]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaen-8-yl]-2,1,3-benzothiadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]-4-[2-[15-[5-[7-[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-4-yl]thieno[3,2-b]thiophen-2-yl]-9,9,18,18-tetrakis(2-ethylhexyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]thieno[3,2-b]thiophen-5-yl]-5,6-difluoro-2,1,3-benzothiadiazole
CID 132562961
4-[9,9-bis(2-ethylhexyl)-7-methylfluoren-2-yl]-7-methyl-2,1,3-benzothiadiazole
CID 90352299
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-[7,7-bis(2-ethylhexyl)-10-[5-fluoro-7-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]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]-5-fluoro-7-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole;7-[7,7-bis(2-ethylhexyl)-10-[5-fluoro-4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-fluoro-4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole;4-[7,7-bis(2-ethylhexyl)-10-[5-fluoro-7-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-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-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
CID 159835333
7-[5-[15-[5-[5,6-difluoro-4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]furan-2-yl]-9,9,18,18-tetrakis(2-ethylhexyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]furan-2-yl]-5,6-difluoro-4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole
CID 132561057
5-[5-[9,9-bis(2-ethylhexyl)-7-methylfluoren-2-yl]thiophen-2-yl]-2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxaline
CID 58500506
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
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
[7-[10-[9,9-bis(2-ethylhexyl)-7-trimethylsilylfluoren-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]-trimethylsilane
CID 102025480
7-[7,7-bis(2-ethylhexyl)-10-[5-fluoro-4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-fluoro-4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole;4-[7,7-bis(2-ethylhexyl)-10-[7-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5H-2,1,3-benzothiadiazol-5-id-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-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5H-2,1,3-benzothiadiazol-5-ide;7-[7,7-bis(2-ethylhexyl)-10-[4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5H-2,1,3-benzothiadiazol-5-id-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-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5H-2,1,3-benzothiadiazol-5-ide;4-[7,7-bis(2-ethylhexyl)-10-[7-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5H-2,1,3-benzothiadiazol-5-id-4-yl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5H-2,1,3-benzothiadiazol-5-ide;7-[7,7-bis(2-ethylhexyl)-10-[4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5H-2,1,3-benzothiadiazol-5-id-7-yl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5H-2,1,3-benzothiadiazol-5-ide;tungsten
CID 160678046
4-[2-[4-[2-[7-[9,9-bis(2-methylbutyl)-7-[6,6,12,12-tetrakis(2-methylbutyl)indeno[1,2-b]fluoren-2-yl]fluoren-2-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]ethenyl]phenyl]ethenyl]-7-methyl-2,1,3-benzothiadiazole
CID 72615038

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-propan-2-yl-7-[13,13,26,26-tetrakis(2-ethylhexyl)-21-propan-2-yl-7,20-dithiaheptacyclo[14.10.0.03,14.04,12.06,10.017,25.019,23]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaen-8-yl]-2,1,3-benzothiadiazole?
The IUPAC name of 5-fluoro-4-propan-2-yl-7-[13,13,26,26-tetrakis(2-ethylhexyl)-21-propan-2-yl-7,20-dithiaheptacyclo[14.10.0.03,14.04,12.06,10.017,25.019,23]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaen-8-yl]-2,1,3-benzothiadiazole (CID 153293122) is 5-fluoro-4-propan-2-yl-7-[13,13,26,26-tetrakis(2-ethylhexyl)-21-propan-2-yl-7,20-dithiaheptacyclo[14.10.0.03,14.04,12.06,10.017,25.019,23]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaen-8-yl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 5-fluoro-4-propan-2-yl-7-[13,13,26,26-tetrakis(2-ethylhexyl)-21-propan-2-yl-7,20-dithiaheptacyclo[14.10.0.03,14.04,12.06,10.017,25.019,23]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaen-8-yl]-2,1,3-benzothiadiazole?
The canonical SMILES for 5-fluoro-4-propan-2-yl-7-[13,13,26,26-tetrakis(2-ethylhexyl)-21-propan-2-yl-7,20-dithiaheptacyclo[14.10.0.03,14.04,12.06,10.017,25.019,23]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaen-8-yl]-2,1,3-benzothiadiazole is CCCCC(CC)CC1(CC(CC)CCCC)c2cc3c(cc2-c2cc4sc(-c5cc(F)c(C(C)C)c6nsnc56)cc4cc21)C(CC(CC)CCCC)(CC(CC)CCCC)c1cc2cc(C(C)C)sc2cc1-3.
What is the InChIKey of 5-fluoro-4-propan-2-yl-7-[13,13,26,26-tetrakis(2-ethylhexyl)-21-propan-2-yl-7,20-dithiaheptacyclo[14.10.0.03,14.04,12.06,10.017,25.019,23]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaen-8-yl]-2,1,3-benzothiadiazole?
The InChIKey is WDVLAECQFLFWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H91FN2S3/c1-13-21-25-44(17-5)38-67(39-45(18-6)26-22-14-2)55-29-48-31-60(42(9)10)72-61(48)36-52(55)50-33-58-51(34-57(50)67)53-37-62-49(32-63(73-62)54-35-59(69)64(43(11)12)66-65(54)70-74-71-66)30-56(53)68(58,40-46(19-7)27-23-15-3)41-47(20-8)28-24-16-4/h29-37,42-47H,13-28,38-41H2,1-12H3.
What are the key properties of 5-fluoro-4-propan-2-yl-7-[13,13,26,26-tetrakis(2-ethylhexyl)-21-propan-2-yl-7,20-dithiaheptacyclo[14.10.0.03,14.04,12.06,10.017,25.019,23]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaen-8-yl]-2,1,3-benzothiadiazole?
5-fluoro-4-propan-2-yl-7-[13,13,26,26-tetrakis(2-ethylhexyl)-21-propan-2-yl-7,20-dithiaheptacyclo[14.10.0.03,14.04,12.06,10.017,25.019,23]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaen-8-yl]-2,1,3-benzothiadiazole has a molecular weight of 1051.69 g/mol, XLogP of 23.13, 27 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-propan-2-yl-7-[13,13,26,26-tetrakis(2-ethylhexyl)-21-propan-2-yl-7,20-dithiaheptacyclo[14.10.0.03,14.04,12.06,10.017,25.019,23]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaen-8-yl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 153293122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).