[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

C100H156Br4F4N4O3S5Sn2 — CID 160896635

IUPAC[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
SMILESCCCCCCCCCCCCC1(CCCCCCCCCCCC)Oc2cc(C)sc2-c2sc([Sn](CCCC)(CCCC)CCCC)cc21.CCCC[Sn](CCCC)(CCCC)c1cc2c(s1)-c1sc(C)cc1OC2(CCC(C)CCCC(C)C)CCC(C)CCCC(C)C.Fc1c(F)c(Br)c2nonc2c1Br.Fc1c(F)c(Br)c2nsnc2c1Br
InChIInChI=1S/C34H55OS2.C30H47OS2.C6Br2F2N2O.C6Br2F2N2S.6C4H9.2Sn/c1-4-6-8-10-12-14-16-18-20-22-25-34(26-23-21-19-17-15-13-11-9-7-5-2)30-24-27-36-32(30)33-31(35-34)28-29(3)37-33;1-21(2)10-8-12-23(5)14-17-30(18-15-24(6)13-9-11-22(3)4)26-16-19-32-28(26)29-27(31-30)20-25(7)33-29;2*7-1-3(9)4(10)2(8)6-5(1)11-13-12-6;6*1-3-4-2;;/h24,28H,4-23,25-26H2,1-3H3;16,20-24H,8-15,17-18H2,1-7H3;;;6*1,3-4H2,2H3;;
InChIKeySOYPZFFXURJSMP-UHFFFAOYSA-N
MW2255.74 g/mol
LogP38.49
Rot. Bonds56

About [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

[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 (PubChem CID 160896635) has the molecular formula C100H156Br4F4N4O3S5Sn2 and a molecular weight of 2255.74 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID160896635
Molecular FormulaC100H156Br4F4N4O3S5Sn2
Molecular Weight2255.74 g/mol
Exact Mass2252.55
IUPAC Name[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
SMILESCCCCCCCCCCCCC1(CCCCCCCCCCCC)Oc2cc(C)sc2-c2sc([Sn](CCCC)(CCCC)CCCC)cc21.CCCC[Sn](CCCC)(CCCC)c1cc2c(s1)-c1sc(C)cc1OC2(CCC(C)CCCC(C)C)CCC(C)CCCC(C)C.Fc1c(F)c(Br)c2nonc2c1Br.Fc1c(F)c(Br)c2nsnc2c1Br
InChIInChI=1S/C34H55OS2.C30H47OS2.C6Br2F2N2O.C6Br2F2N2S.6C4H9.2Sn/c1-4-6-8-10-12-14-16-18-20-22-25-34(26-23-21-19-17-15-13-11-9-7-5-2)30-24-27-36-32(30)33-31(35-34)28-29(3)37-33;1-21(2)10-8-12-23(5)14-17-30(18-15-24(6)13-9-11-22(3)4)26-16-19-32-28(26)29-27(31-30)20-25(7)33-29;2*7-1-3(9)4(10)2(8)6-5(1)11-13-12-6;6*1-3-4-2;;/h24,28H,4-23,25-26H2,1-3H3;16,20-24H,8-15,17-18H2,1-7H3;;;6*1,3-4H2,2H3;;
InChIKeySOYPZFFXURJSMP-UHFFFAOYSA-N
XLogP38.49
TPSA83.16 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds56
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002255.74
LogP ≤ 538.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze [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 with MolForge

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Related Compounds

[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
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
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-[4-bromo-8,8-bis(3,7,11-trimethyldodecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-7-[4-bromo-8,8-bis(3,7,11-trimethyldodecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),10-trien-11-yl]-2,1,3-benzothiadiazole
CID 88855818
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
4,11-bis[3-(2-decyltetradecoxy)thiophen-2-yl]-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene
CID 171424710
14-[11-[14-(8,8-didodecyl-11-ethyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl)-17,18-dimethyl-10-oxo-2,12,16,19-tetrazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-21-yl]-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]-17,18,21-trimethyl-2,12,16,19-tetrazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-10-one
CID 171050909
7,19-dibromo-4,4,22,22-tetra(pentadecyl)-3,23-dioxa-8,13,18-trithia-12,14-diazahexacyclo[14.7.0.02,10.05,9.011,15.017,21]tricosa-1(16),2(10),5(9),6,11,14,17(21),19-octaene
CID 90084928
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
5,5-bis(3,7-dimethyloctyl)-7-methyl-2-[5-[7-(5-methylthiophen-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thieno[3,2-g][1]benzothiol-4-one
CID 140900821
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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCCCCCCCCCCCC1(CCCCCCCCCCCC)Oc2cc(C)sc2-c2sc([Sn](CCCC)(CCCC)CCCC)cc21.CCCC[Sn](CCCC)(CCCC)c1cc2c(s1)-c1sc(C)cc1OC2(CCC(C)CCCC(C)C)CCC(C)CCCC(C)C.Fc1c(F)c(Br)c2nonc2c1Br.Fc1c(F)c(Br)c2nsnc2c1Br.
What is the InChIKey of [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?
The InChIKey is SOYPZFFXURJSMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H55OS2.C30H47OS2.C6Br2F2N2O.C6Br2F2N2S.6C4H9.2Sn/c1-4-6-8-10-12-14-16-18-20-22-25-34(26-23-21-19-17-15-13-11-9-7-5-2)30-24-27-36-32(30)33-31(35-34)28-29(3)37-33;1-21(2)10-8-12-23(5)14-17-30(18-15-24(6)13-9-11-22(3)4)26-16-19-32-28(26)29-27(31-30)20-25(7)33-29;2*7-1-3(9)4(10)2(8)6-5(1)11-13-12-6;6*1-3-4-2;;/h24,28H,4-23,25-26H2,1-3H3;16,20-24H,8-15,17-18H2,1-7H3;;;6*1,3-4H2,2H3;;.
What are the key properties of [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?
[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 has a molecular weight of 2255.74 g/mol, XLogP of 38.49, 56 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 160896635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).