4-[5-[5,6-difluoro-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-octyldodecyl)thiophen-2-yl]-14,15-bis(2-ethylhexyl)-9-methyl-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaene

C84H126F2N4S5 — CID 153313437

IUPAC4-[5-[5,6-difluoro-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-octyldodecyl)thiophen-2-yl]-14,15-bis(2-ethylhexyl)-9-methyl-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaene
SMILESCCCCCCCCCCC(CCCCCCCC)Cc1cc(-c2c(F)c(F)c(-c3cc(CC(CCCCCCCC)CCCCCCCCCC)c(-c4cc5c6nc(CC(CC)CCCC)c(CC(CC)CCCC)nc6c6cc(C)sc6c5s4)s3)c3nsnc23)sc1C
InChIInChI=1S/C84H126F2N4S5/c1-11-19-25-29-33-35-39-43-48-63(47-41-37-31-27-21-13-3)52-65-56-71(92-60(65)10)74-76(85)77(86)75(81-80(74)89-95-90-81)72-57-66(53-64(49-42-38-32-28-22-14-4)50-44-40-36-34-30-26-20-12-2)82(93-72)73-58-68-79-78(67-51-59(9)91-83(67)84(68)94-73)87-69(54-61(17-7)45-23-15-5)70(88-79)55-62(18-8)46-24-16-6/h51,56-58,61-64H,11-50,52-55H2,1-10H3
InChIKeyRBHPIROTQGGPBI-UHFFFAOYSA-N
MW1390.29 g/mol
LogP30.48
Rot. Bonds51

About 4-[5-[5,6-difluoro-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-octyldodecyl)thiophen-2-yl]-14,15-bis(2-ethylhexyl)-9-methyl-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaene

4-[5-[5,6-difluoro-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-octyldodecyl)thiophen-2-yl]-14,15-bis(2-ethylhexyl)-9-methyl-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaene (PubChem CID 153313437) has the molecular formula C84H126F2N4S5 and a molecular weight of 1390.29 g/mol. Its IUPAC name is 4-[5-[5,6-difluoro-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-octyldodecyl)thiophen-2-yl]-14,15-bis(2-ethylhexyl)-9-methyl-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaene.

Molecular Properties

Compound Name4-[5-[5,6-difluoro-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-octyldodecyl)thiophen-2-yl]-14,15-bis(2-ethylhexyl)-9-methyl-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaene
PubChem CID153313437
Molecular FormulaC84H126F2N4S5
Molecular Weight1390.29 g/mol
Exact Mass1388.86
IUPAC Name4-[5-[5,6-difluoro-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-octyldodecyl)thiophen-2-yl]-14,15-bis(2-ethylhexyl)-9-methyl-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaene
SMILESCCCCCCCCCCC(CCCCCCCC)Cc1cc(-c2c(F)c(F)c(-c3cc(CC(CCCCCCCC)CCCCCCCCCC)c(-c4cc5c6nc(CC(CC)CCCC)c(CC(CC)CCCC)nc6c6cc(C)sc6c5s4)s3)c3nsnc23)sc1C
InChIInChI=1S/C84H126F2N4S5/c1-11-19-25-29-33-35-39-43-48-63(47-41-37-31-27-21-13-3)52-65-56-71(92-60(65)10)74-76(85)77(86)75(81-80(74)89-95-90-81)72-57-66(53-64(49-42-38-32-28-22-14-4)50-44-40-36-34-30-26-20-12-2)82(93-72)73-58-68-79-78(67-51-59(9)91-83(67)84(68)94-73)87-69(54-61(17-7)45-23-15-5)70(88-79)55-62(18-8)46-24-16-6/h51,56-58,61-64H,11-50,52-55H2,1-10H3
InChIKeyRBHPIROTQGGPBI-UHFFFAOYSA-N
XLogP30.48
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds51
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001390.29
LogP ≤ 530.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[5-[5,6-difluoro-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-octyldodecyl)thiophen-2-yl]-14,15-bis(2-ethylhexyl)-9-methyl-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[5-[5,6-difluoro-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-octyldodecyl)thiophen-2-yl]-14,15-bis(2-ethylhexyl)-9-methyl-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaene?
The IUPAC name of 4-[5-[5,6-difluoro-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-octyldodecyl)thiophen-2-yl]-14,15-bis(2-ethylhexyl)-9-methyl-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaene (CID 153313437) is 4-[5-[5,6-difluoro-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-octyldodecyl)thiophen-2-yl]-14,15-bis(2-ethylhexyl)-9-methyl-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaene.
What is the SMILES notation for 4-[5-[5,6-difluoro-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-octyldodecyl)thiophen-2-yl]-14,15-bis(2-ethylhexyl)-9-methyl-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaene?
The canonical SMILES for 4-[5-[5,6-difluoro-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-octyldodecyl)thiophen-2-yl]-14,15-bis(2-ethylhexyl)-9-methyl-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaene is CCCCCCCCCCC(CCCCCCCC)Cc1cc(-c2c(F)c(F)c(-c3cc(CC(CCCCCCCC)CCCCCCCCCC)c(-c4cc5c6nc(CC(CC)CCCC)c(CC(CC)CCCC)nc6c6cc(C)sc6c5s4)s3)c3nsnc23)sc1C.
What is the InChIKey of 4-[5-[5,6-difluoro-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-octyldodecyl)thiophen-2-yl]-14,15-bis(2-ethylhexyl)-9-methyl-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaene?
The InChIKey is RBHPIROTQGGPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H126F2N4S5/c1-11-19-25-29-33-35-39-43-48-63(47-41-37-31-27-21-13-3)52-65-56-71(92-60(65)10)74-76(85)77(86)75(81-80(74)89-95-90-81)72-57-66(53-64(49-42-38-32-28-22-14-4)50-44-40-36-34-30-26-20-12-2)82(93-72)73-58-68-79-78(67-51-59(9)91-83(67)84(68)94-73)87-69(54-61(17-7)45-23-15-5)70(88-79)55-62(18-8)46-24-16-6/h51,56-58,61-64H,11-50,52-55H2,1-10H3.
What are the key properties of 4-[5-[5,6-difluoro-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-octyldodecyl)thiophen-2-yl]-14,15-bis(2-ethylhexyl)-9-methyl-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaene?
4-[5-[5,6-difluoro-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-octyldodecyl)thiophen-2-yl]-14,15-bis(2-ethylhexyl)-9-methyl-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaene has a molecular weight of 1390.29 g/mol, XLogP of 30.48, 51 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[5,6-difluoro-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-octyldodecyl)thiophen-2-yl]-14,15-bis(2-ethylhexyl)-9-methyl-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaene is sourced from PubChem (CID 153313437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).