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

C104H160F2N4O2S6 — CID 88863056

IUPAC5,6-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
SMILESCCCCCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCCCCC)Oc2cc(C)sc2-c2sc(-c3c(F)c(F)c(-c4cc5c(s4)-c4sc(-c6ccc(C)c7nsnc67)cc4OC5(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC)c4nsnc34)cc21
InChIInChI=1S/C104H160F2N4O2S6/c1-7-11-15-19-23-27-31-35-39-43-47-51-55-59-63-67-73-103(74-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-2)84-78-89(115-99(84)101-86(111-103)77-82(6)113-101)91-93(105)94(106)92(98-97(91)109-118-110-98)90-79-85-100(116-90)102-87(80-88(114-102)83-72-71-81(5)95-96(83)108-117-107-95)112-104(85,75-69-65-61-57-53-49-45-41-37-33-29-25-21-17-13-9-3)76-70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-4/h71-72,77-80H,7-70,73-76H2,1-6H3
InChIKeyQUBQOLMUOVZZQR-UHFFFAOYSA-N
MW1728.85 g/mol
LogP38.95
Rot. Bonds71

About 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

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 (PubChem CID 88863056) has the molecular formula C104H160F2N4O2S6 and a molecular weight of 1728.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5,6-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
PubChem CID88863056
Molecular FormulaC104H160F2N4O2S6
Molecular Weight1728.85 g/mol
Exact Mass1727.08
IUPAC Name5,6-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
SMILESCCCCCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCCCCC)Oc2cc(C)sc2-c2sc(-c3c(F)c(F)c(-c4cc5c(s4)-c4sc(-c6ccc(C)c7nsnc67)cc4OC5(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC)c4nsnc34)cc21
InChIInChI=1S/C104H160F2N4O2S6/c1-7-11-15-19-23-27-31-35-39-43-47-51-55-59-63-67-73-103(74-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-2)84-78-89(115-99(84)101-86(111-103)77-82(6)113-101)91-93(105)94(106)92(98-97(91)109-118-110-98)90-79-85-100(116-90)102-87(80-88(114-102)83-72-71-81(5)95-96(83)108-117-107-95)112-104(85,75-69-65-61-57-53-49-45-41-37-33-29-25-21-17-13-9-3)76-70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-4/h71-72,77-80H,7-70,73-76H2,1-6H3
InChIKeyQUBQOLMUOVZZQR-UHFFFAOYSA-N
XLogP38.95
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds71
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001728.85
LogP ≤ 538.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
4,7-bis(4-bromo-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)-5,6-difluoro-2,1,3-benzothiadiazole;4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;4-[8,8-didodecyl-4-(7-methyl-2,1,3-benzothiadiazol-4-yl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-7-(8,8-didodecyl-4-methyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)-5,6-difluoro-2,1,3-benzothiadiazole
CID 162060465
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-[8,8-bis(3,7-dimethyloctyl)-4-methyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6-difluoro-2,1,3-benzothiadiazol-4-yl]-[11-(5,6-difluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]methanone
CID 155647592
4-[8,8-bis(3,7-dimethyloctyl)-4-methyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-7-[[11-(5,6-difluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)-8-dodeca-1,2,3,4,5,6,7,8,9,10,11-undecaenyl-8-dodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]methyl]-5,6-difluoro-2,1,3-benzothiadiazole;molecular hydrogen
CID 158090005
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
4-[5-[5-(3-methyl-6,6-dioctylbenzo[c]chromen-8-yl)thiophen-2-yl]-4-octylthiophen-2-yl]-7-[5-(5-methylthiophen-2-yl)-4-octylthiophen-2-yl]-2,1,3-benzothiadiazole;7-methyl-4-(3-methyl-6,6-dioctylbenzo[c]chromen-8-yl)-2,1,3-benzothiadiazole
CID 91516112
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(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;4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;11-bromo-8,8-dioctadecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene
CID 158672268
4-[4-hexyl-5-(3-methyl-6,6-dioctylbenzo[c]chromen-8-yl)thiophen-2-yl]-7-(4-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;4-[5-[5-(3-methyl-6,6-dioctylbenzo[c]chromen-8-yl)thiophen-2-yl]-4-octylthiophen-2-yl]-7-[5-(5-methylthiophen-2-yl)-4-octylthiophen-2-yl]-2,1,3-benzothiadiazole;7-methyl-4-(3-methyl-6,6-dioctylbenzo[c]chromen-8-yl)-2,1,3-benzothiadiazole
CID 160825173
13,13,26,26-tetrakis-decyl-10-methyl-23-(10-methyl-7-propan-2-ylidene-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene
CID 176857600
[8,8-bis(3,7-dimethyloctyl)-4-methyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-tributylstannane;4,7-dibromo-5,6-difluoro-2,1,3-benzothiadiazole;4,7-dibromo-5,6-difluoro-2,1,3-benzoxadiazole;tributyl-(8,8-didodecyl-4-methyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)stannane
CID 160896635

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCCCCC)Oc2cc(C)sc2-c2sc(-c3c(F)c(F)c(-c4cc5c(s4)-c4sc(-c6ccc(C)c7nsnc67)cc4OC5(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC)c4nsnc34)cc21.
What is the InChIKey of 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?
The InChIKey is QUBQOLMUOVZZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C104H160F2N4O2S6/c1-7-11-15-19-23-27-31-35-39-43-47-51-55-59-63-67-73-103(74-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-2)84-78-89(115-99(84)101-86(111-103)77-82(6)113-101)91-93(105)94(106)92(98-97(91)109-118-110-98)90-79-85-100(116-90)102-87(80-88(114-102)83-72-71-81(5)95-96(83)108-117-107-95)112-104(85,75-69-65-61-57-53-49-45-41-37-33-29-25-21-17-13-9-3)76-70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-4/h71-72,77-80H,7-70,73-76H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 1728.85 g/mol, XLogP of 38.95, 71 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 88863056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).