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

C104H162N4O2S6 — CID 88855352

IUPAC4-[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(-c3ccc(-c4cc5c(s4)-c4sc(-c6ccc(C)c7nsnc67)cc4OC5(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC)c4nsnc34)cc21
InChIInChI=1S/C104H162N4O2S6/c1-7-11-15-19-23-27-31-35-39-43-47-51-55-59-63-67-75-103(76-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-2)88-80-92(112-99(88)101-90(109-103)79-84(6)111-101)86-73-74-87(98-97(86)107-116-108-98)93-81-89-100(113-93)102-91(82-94(114-102)85-72-71-83(5)95-96(85)106-115-105-95)110-104(89,77-69-65-61-57-53-49-45-41-37-33-29-25-21-17-13-9-3)78-70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-4/h71-74,79-82H,7-70,75-78H2,1-6H3
InChIKeyKJSAFWUPDZQKHR-UHFFFAOYSA-N
MW1692.87 g/mol
LogP38.68
Rot. Bonds71

About 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

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 88855352) has the molecular formula C104H162N4O2S6 and a molecular weight of 1692.87 g/mol. Its IUPAC name is 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 Name4-[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 CID88855352
Molecular FormulaC104H162N4O2S6
Molecular Weight1692.87 g/mol
Exact Mass1691.10
IUPAC Name4-[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(-c3ccc(-c4cc5c(s4)-c4sc(-c6ccc(C)c7nsnc67)cc4OC5(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC)c4nsnc34)cc21
InChIInChI=1S/C104H162N4O2S6/c1-7-11-15-19-23-27-31-35-39-43-47-51-55-59-63-67-75-103(76-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-2)88-80-92(112-99(88)101-90(109-103)79-84(6)111-101)86-73-74-87(98-97(86)107-116-108-98)93-81-89-100(113-93)102-91(82-94(114-102)85-72-71-83(5)95-96(85)106-115-105-95)110-104(89,77-69-65-61-57-53-49-45-41-37-33-29-25-21-17-13-9-3)78-70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-4/h71-74,79-82H,7-70,75-78H2,1-6H3
InChIKeyKJSAFWUPDZQKHR-UHFFFAOYSA-N
XLogP38.68
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds71
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001692.87
LogP ≤ 538.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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

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
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
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
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
7-bromo-4-(8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)-[1,2,5]thiadiazolo[3,4-c]pyridine
CID 170225823
[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
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
4,7-bis(10-bromo-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2,1,3-benzothiadiazole;4-[10-(4,8-didodecyl-6-methylthieno[2,3-f][1]benzothiol-2-yl)-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-(10-methyl-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2,1,3-benzothiadiazole;2-[4,8-didodecyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 161367441

Frequently Asked Questions

What is the IUPAC name of 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 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) is 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 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 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(-c3ccc(-c4cc5c(s4)-c4sc(-c6ccc(C)c7nsnc67)cc4OC5(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC)c4nsnc34)cc21.
What is the InChIKey of 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 KJSAFWUPDZQKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C104H162N4O2S6/c1-7-11-15-19-23-27-31-35-39-43-47-51-55-59-63-67-75-103(76-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-2)88-80-92(112-99(88)101-90(109-103)79-84(6)111-101)86-73-74-87(98-97(86)107-116-108-98)93-81-89-100(113-93)102-91(82-94(114-102)85-72-71-83(5)95-96(85)106-115-105-95)110-104(89,77-69-65-61-57-53-49-45-41-37-33-29-25-21-17-13-9-3)78-70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-4/h71-74,79-82H,7-70,75-78H2,1-6H3.
What are the key properties of 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?
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 1692.87 g/mol, XLogP of 38.68, 71 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 88855352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).