2-dodecyl-4-[5-(19-methyl-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaen-7-yl)thiophen-2-yl]-7-(5-methylthiophen-2-yl)isoindole-1,3-dione;7-methyl-19-[5-[3-methyl-5-[4-methyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene;7-methyl-19-[5-[5-[5-[5-methyl-3-(2-methylpropyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-(2-methylpropyl)thiophen-2-yl]-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene;7-methyl-19-[5-[5-[5-(5-methylthiophen-2-yl)selenophen-2-yl]selenophen-2-yl]thiophen-2-yl]-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene

C182H139NO2S20Se2 — CID 158536131

IUPAC2-dodecyl-4-[5-(19-methyl-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaen-7-yl)thiophen-2-yl]-7-(5-methylthiophen-2-yl)isoindole-1,3-dione;7-methyl-19-[5-[3-methyl-5-[4-methyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene;7-methyl-19-[5-[5-[5-[5-methyl-3-(2-methylpropyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-(2-methylpropyl)thiophen-2-yl]-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene;7-methyl-19-[5-[5-[5-(5-methylthiophen-2-yl)selenophen-2-yl]selenophen-2-yl]thiophen-2-yl]-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene
SMILESCCCCCCCCCCCCN1C(=O)c2c(-c3ccc(C)s3)ccc(-c3ccc(-c4cc5c(ccc6c5ccc5c7ccc8sc(C)cc8c7ccc65)s4)s3)c2C1=O.Cc1cc(CC(C)C)c(-c2ccc(-c3ccc(-c4sc(-c5cc6c(ccc7c6ccc6c8ccc9sc(C)cc9c8ccc76)s5)cc4CC(C)C)s3)s2)s1.Cc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5cc6c(ccc7c6ccc6c8ccc9sc(C)cc9c8ccc76)s5)s4)[se]3)[se]2)s1.Cc1ccc(-c2sc(-c3cc(C)c(-c4ccc(-c5cc6c(ccc7c6ccc6c8ccc9sc(C)cc9c8ccc76)s5)s4)s3)cc2C)s1
InChIInChI=1S/C52H47NO2S4.C48H40S6.C42H28S6.C40H24S4Se2/c1-4-5-6-7-8-9-10-11-12-13-28-53-51(54)49-39(43-23-14-31(2)56-43)19-20-40(50(49)52(53)55)44-26-27-47(58-44)48-30-42-38-18-16-33-34(36(38)22-25-46(42)59-48)15-17-37-35(33)21-24-45-41(37)29-32(3)57-45;1-25(2)19-29-21-27(5)50-47(29)43-17-15-41(52-43)42-16-18-44(53-42)48-30(20-26(3)4)23-45(54-48)46-24-38-36-10-8-31-32(34(36)12-14-40(38)51-46)7-9-35-33(31)11-13-39-37(35)22-28(6)49-39;1-21-17-38(47-41(21)36-12-5-23(3)43-36)39-18-22(2)42(48-39)37-16-15-35(46-37)40-20-32-30-9-7-25-26(28(30)11-14-34(32)45-40)6-8-29-27(25)10-13-33-31(29)19-24(4)44-33;1-21-3-10-34(41-21)37-15-17-39(45-37)40-18-16-38(46-40)35-14-13-33(44-35)36-20-30-28-7-5-23-24(26(28)9-12-32(30)43-36)4-6-27-25(23)8-11-31-29(27)19-22(2)42-31/h14-27,29-30H,4-13,28H2,1-3H3;7-18,21-26H,19-20H2,1-6H3;5-20H,1-4H3;3-20H,1-2H3
InChIKeyHNYRGFMQTNELHW-UHFFFAOYSA-N
MW3171.38 g/mol
LogP63.16
Rot. Bonds30

About 2-dodecyl-4-[5-(19-methyl-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaen-7-yl)thiophen-2-yl]-7-(5-methylthiophen-2-yl)isoindole-1,3-dione;7-methyl-19-[5-[3-methyl-5-[4-methyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene;7-methyl-19-[5-[5-[5-[5-methyl-3-(2-methylpropyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-(2-methylpropyl)thiophen-2-yl]-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene;7-methyl-19-[5-[5-[5-(5-methylthiophen-2-yl)selenophen-2-yl]selenophen-2-yl]thiophen-2-yl]-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene

2-dodecyl-4-[5-(19-methyl-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaen-7-yl)thiophen-2-yl]-7-(5-methylthiophen-2-yl)isoindole-1,3-dione;7-methyl-19-[5-[3-methyl-5-[4-methyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene;7-methyl-19-[5-[5-[5-[5-methyl-3-(2-methylpropyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-(2-methylpropyl)thiophen-2-yl]-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene;7-methyl-19-[5-[5-[5-(5-methylthiophen-2-yl)selenophen-2-yl]selenophen-2-yl]thiophen-2-yl]-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene (PubChem CID 158536131) has the molecular formula C182H139NO2S20Se2 and a molecular weight of 3171.38 g/mol. Its IUPAC name is 2-dodecyl-4-[5-(19-methyl-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaen-7-yl)thiophen-2-yl]-7-(5-methylthiophen-2-yl)isoindole-1,3-dione;7-methyl-19-[5-[3-methyl-5-[4-methyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene;7-methyl-19-[5-[5-[5-[5-methyl-3-(2-methylpropyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-(2-methylpropyl)thiophen-2-yl]-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene;7-methyl-19-[5-[5-[5-(5-methylthiophen-2-yl)selenophen-2-yl]selenophen-2-yl]thiophen-2-yl]-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene.

Molecular Properties

Compound Name2-dodecyl-4-[5-(19-methyl-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaen-7-yl)thiophen-2-yl]-7-(5-methylthiophen-2-yl)isoindole-1,3-dione;7-methyl-19-[5-[3-methyl-5-[4-methyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene;7-methyl-19-[5-[5-[5-[5-methyl-3-(2-methylpropyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-(2-methylpropyl)thiophen-2-yl]-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene;7-methyl-19-[5-[5-[5-(5-methylthiophen-2-yl)selenophen-2-yl]selenophen-2-yl]thiophen-2-yl]-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene
PubChem CID158536131
Molecular FormulaC182H139NO2S20Se2
Molecular Weight3171.38 g/mol
Exact Mass3169.36
IUPAC Name2-dodecyl-4-[5-(19-methyl-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaen-7-yl)thiophen-2-yl]-7-(5-methylthiophen-2-yl)isoindole-1,3-dione;7-methyl-19-[5-[3-methyl-5-[4-methyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene;7-methyl-19-[5-[5-[5-[5-methyl-3-(2-methylpropyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-(2-methylpropyl)thiophen-2-yl]-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene;7-methyl-19-[5-[5-[5-(5-methylthiophen-2-yl)selenophen-2-yl]selenophen-2-yl]thiophen-2-yl]-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene
SMILESCCCCCCCCCCCCN1C(=O)c2c(-c3ccc(C)s3)ccc(-c3ccc(-c4cc5c(ccc6c5ccc5c7ccc8sc(C)cc8c7ccc65)s4)s3)c2C1=O.Cc1cc(CC(C)C)c(-c2ccc(-c3ccc(-c4sc(-c5cc6c(ccc7c6ccc6c8ccc9sc(C)cc9c8ccc76)s5)cc4CC(C)C)s3)s2)s1.Cc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5cc6c(ccc7c6ccc6c8ccc9sc(C)cc9c8ccc76)s5)s4)[se]3)[se]2)s1.Cc1ccc(-c2sc(-c3cc(C)c(-c4ccc(-c5cc6c(ccc7c6ccc6c8ccc9sc(C)cc9c8ccc76)s5)s4)s3)cc2C)s1
InChIInChI=1S/C52H47NO2S4.C48H40S6.C42H28S6.C40H24S4Se2/c1-4-5-6-7-8-9-10-11-12-13-28-53-51(54)49-39(43-23-14-31(2)56-43)19-20-40(50(49)52(53)55)44-26-27-47(58-44)48-30-42-38-18-16-33-34(36(38)22-25-46(42)59-48)15-17-37-35(33)21-24-45-41(37)29-32(3)57-45;1-25(2)19-29-21-27(5)50-47(29)43-17-15-41(52-43)42-16-18-44(53-42)48-30(20-26(3)4)23-45(54-48)46-24-38-36-10-8-31-32(34(36)12-14-40(38)51-46)7-9-35-33(31)11-13-39-37(35)22-28(6)49-39;1-21-17-38(47-41(21)36-12-5-23(3)43-36)39-18-22(2)42(48-39)37-16-15-35(46-37)40-20-32-30-9-7-25-26(28(30)11-14-34(32)45-40)6-8-29-27(25)10-13-33-31(29)19-24(4)44-33;1-21-3-10-34(41-21)37-15-17-39(45-37)40-18-16-38(46-40)35-14-13-33(44-35)36-20-30-28-7-5-23-24(26(28)9-12-32(30)43-36)4-6-27-25(23)8-11-31-29(27)19-22(2)42-31/h14-27,29-30H,4-13,28H2,1-3H3;7-18,21-26H,19-20H2,1-6H3;5-20H,1-4H3;3-20H,1-2H3
InChIKeyHNYRGFMQTNELHW-UHFFFAOYSA-N
XLogP63.16
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds30
Heavy Atoms207
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003171.38
LogP ≤ 563.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-dodecyl-4-[5-(19-methyl-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaen-7-yl)thiophen-2-yl]-7-(5-methylthiophen-2-yl)isoindole-1,3-dione;7-methyl-19-[5-[3-methyl-5-[4-methyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene;7-methyl-19-[5-[5-[5-[5-methyl-3-(2-methylpropyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-(2-methylpropyl)thiophen-2-yl]-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene;7-methyl-19-[5-[5-[5-(5-methylthiophen-2-yl)selenophen-2-yl]selenophen-2-yl]thiophen-2-yl]-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene with MolForge

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Related Compounds

4-[5-(7-methyl-[1]benzothiolo[5,4-e][1]benzothiol-2-yl)-3-(2-methylpropyl)thiophen-2-yl]-7-[5-methyl-3-(2-methylpropyl)thiophen-2-yl]-2,1,3-benzothiadiazole
CID 159814507
3-[5-[6-[5-[3-[5-[4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5-octyl-4,6-dioxothieno[3,4-c]pyrrol-1-yl]thiophen-2-yl]-4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5-(2-ethylhexyl)-1-(5-methylthiophen-2-yl)thieno[3,4-c]pyrrole-4,6-dione
CID 164730108
8-[5-(5,10-didecyl-7-methyl-[1]benzothiolo[7,6-g][1]benzothiol-2-yl)thiophen-2-yl]-4-(5-methylthiophen-2-yl)-6-octylpyrrolo[3,4-f][2,1,3]benzoselenadiazole-5,7-dione
CID 140888146
1-methyl-3-(5-methylthiophen-2-yl)-5-octylthieno[3,4-c]pyrrole-4,6-dione
CID 71273443
3-hexyl-2-[5-[5-[3-hexyl-5-[4-hexyl-5-[5-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylthiophene
CID 101128225
6,13-bis[4-(4-decylphenyl)butyl]-2-methyl-9-[5-[9,9,18,18-tetrahexadecyl-15-(5-methylthiophen-2-yl)-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]thiophen-2-yl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 134528434
1-[5-[4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-3-[5-[6-[5-[5,6-difluoro-2-(2-hexyldecyl)-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]-4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5-octylthieno[3,4-c]pyrrole-4,6-dione
CID 164730114
2-butyl-4-[5-[4,9-dihexyl-15-(5-methylthiophen-2-yl)-14-oxo-3,10-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(15),2(6),4,7(11),8,12-hexaen-13-yl]thiophen-2-yl]-7-methylisoindole-1,3-dione
CID 118490825
4,7-bis(5-methylthiophen-2-yl)-2-(2-octyldodecyl)pyrrolo[3,4-c]pyridine-1,3-dione
CID 153316340
2,5-bis[5-(5-methylthiophen-2-yl)-4-tetradecylthiophen-2-yl]thieno[3,2-b]thiophene
CID 59638614
7,16-bis(5-methylthiophen-2-yl)-6,17-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene
CID 144714716
7-methyl-2-[5-(7-methylthieno[3,2-e][1]benzothiol-2-yl)thiophen-2-yl]thieno[3,2-e][1]benzothiole
CID 143769844

Frequently Asked Questions

What is the IUPAC name of 2-dodecyl-4-[5-(19-methyl-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaen-7-yl)thiophen-2-yl]-7-(5-methylthiophen-2-yl)isoindole-1,3-dione;7-methyl-19-[5-[3-methyl-5-[4-methyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene;7-methyl-19-[5-[5-[5-[5-methyl-3-(2-methylpropyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-(2-methylpropyl)thiophen-2-yl]-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene;7-methyl-19-[5-[5-[5-(5-methylthiophen-2-yl)selenophen-2-yl]selenophen-2-yl]thiophen-2-yl]-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene?
The IUPAC name of 2-dodecyl-4-[5-(19-methyl-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaen-7-yl)thiophen-2-yl]-7-(5-methylthiophen-2-yl)isoindole-1,3-dione;7-methyl-19-[5-[3-methyl-5-[4-methyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene;7-methyl-19-[5-[5-[5-[5-methyl-3-(2-methylpropyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-(2-methylpropyl)thiophen-2-yl]-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene;7-methyl-19-[5-[5-[5-(5-methylthiophen-2-yl)selenophen-2-yl]selenophen-2-yl]thiophen-2-yl]-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene (CID 158536131) is 2-dodecyl-4-[5-(19-methyl-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaen-7-yl)thiophen-2-yl]-7-(5-methylthiophen-2-yl)isoindole-1,3-dione;7-methyl-19-[5-[3-methyl-5-[4-methyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene;7-methyl-19-[5-[5-[5-[5-methyl-3-(2-methylpropyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-(2-methylpropyl)thiophen-2-yl]-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene;7-methyl-19-[5-[5-[5-(5-methylthiophen-2-yl)selenophen-2-yl]selenophen-2-yl]thiophen-2-yl]-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene.
What is the SMILES notation for 2-dodecyl-4-[5-(19-methyl-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaen-7-yl)thiophen-2-yl]-7-(5-methylthiophen-2-yl)isoindole-1,3-dione;7-methyl-19-[5-[3-methyl-5-[4-methyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene;7-methyl-19-[5-[5-[5-[5-methyl-3-(2-methylpropyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-(2-methylpropyl)thiophen-2-yl]-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene;7-methyl-19-[5-[5-[5-(5-methylthiophen-2-yl)selenophen-2-yl]selenophen-2-yl]thiophen-2-yl]-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene?
The canonical SMILES for 2-dodecyl-4-[5-(19-methyl-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaen-7-yl)thiophen-2-yl]-7-(5-methylthiophen-2-yl)isoindole-1,3-dione;7-methyl-19-[5-[3-methyl-5-[4-methyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene;7-methyl-19-[5-[5-[5-[5-methyl-3-(2-methylpropyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-(2-methylpropyl)thiophen-2-yl]-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene;7-methyl-19-[5-[5-[5-(5-methylthiophen-2-yl)selenophen-2-yl]selenophen-2-yl]thiophen-2-yl]-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene is CCCCCCCCCCCCN1C(=O)c2c(-c3ccc(C)s3)ccc(-c3ccc(-c4cc5c(ccc6c5ccc5c7ccc8sc(C)cc8c7ccc65)s4)s3)c2C1=O.Cc1cc(CC(C)C)c(-c2ccc(-c3ccc(-c4sc(-c5cc6c(ccc7c6ccc6c8ccc9sc(C)cc9c8ccc76)s5)cc4CC(C)C)s3)s2)s1.Cc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5cc6c(ccc7c6ccc6c8ccc9sc(C)cc9c8ccc76)s5)s4)[se]3)[se]2)s1.Cc1ccc(-c2sc(-c3cc(C)c(-c4ccc(-c5cc6c(ccc7c6ccc6c8ccc9sc(C)cc9c8ccc76)s5)s4)s3)cc2C)s1.
What is the InChIKey of 2-dodecyl-4-[5-(19-methyl-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaen-7-yl)thiophen-2-yl]-7-(5-methylthiophen-2-yl)isoindole-1,3-dione;7-methyl-19-[5-[3-methyl-5-[4-methyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene;7-methyl-19-[5-[5-[5-[5-methyl-3-(2-methylpropyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-(2-methylpropyl)thiophen-2-yl]-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene;7-methyl-19-[5-[5-[5-(5-methylthiophen-2-yl)selenophen-2-yl]selenophen-2-yl]thiophen-2-yl]-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene?
The InChIKey is HNYRGFMQTNELHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H47NO2S4.C48H40S6.C42H28S6.C40H24S4Se2/c1-4-5-6-7-8-9-10-11-12-13-28-53-51(54)49-39(43-23-14-31(2)56-43)19-20-40(50(49)52(53)55)44-26-27-47(58-44)48-30-42-38-18-16-33-34(36(38)22-25-46(42)59-48)15-17-37-35(33)21-24-45-41(37)29-32(3)57-45;1-25(2)19-29-21-27(5)50-47(29)43-17-15-41(52-43)42-16-18-44(53-42)48-30(20-26(3)4)23-45(54-48)46-24-38-36-10-8-31-32(34(36)12-14-40(38)51-46)7-9-35-33(31)11-13-39-37(35)22-28(6)49-39;1-21-17-38(47-41(21)36-12-5-23(3)43-36)39-18-22(2)42(48-39)37-16-15-35(46-37)40-20-32-30-9-7-25-26(28(30)11-14-34(32)45-40)6-8-29-27(25)10-13-33-31(29)19-24(4)44-33;1-21-3-10-34(41-21)37-15-17-39(45-37)40-18-16-38(46-40)35-14-13-33(44-35)36-20-30-28-7-5-23-24(26(28)9-12-32(30)43-36)4-6-27-25(23)8-11-31-29(27)19-22(2)42-31/h14-27,29-30H,4-13,28H2,1-3H3;7-18,21-26H,19-20H2,1-6H3;5-20H,1-4H3;3-20H,1-2H3.
What are the key properties of 2-dodecyl-4-[5-(19-methyl-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaen-7-yl)thiophen-2-yl]-7-(5-methylthiophen-2-yl)isoindole-1,3-dione;7-methyl-19-[5-[3-methyl-5-[4-methyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene;7-methyl-19-[5-[5-[5-[5-methyl-3-(2-methylpropyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-(2-methylpropyl)thiophen-2-yl]-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene;7-methyl-19-[5-[5-[5-(5-methylthiophen-2-yl)selenophen-2-yl]selenophen-2-yl]thiophen-2-yl]-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene?
2-dodecyl-4-[5-(19-methyl-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaen-7-yl)thiophen-2-yl]-7-(5-methylthiophen-2-yl)isoindole-1,3-dione;7-methyl-19-[5-[3-methyl-5-[4-methyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene;7-methyl-19-[5-[5-[5-[5-methyl-3-(2-methylpropyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-(2-methylpropyl)thiophen-2-yl]-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene;7-methyl-19-[5-[5-[5-(5-methylthiophen-2-yl)selenophen-2-yl]selenophen-2-yl]thiophen-2-yl]-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene has a molecular weight of 3171.38 g/mol, XLogP of 63.16, 30 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecyl-4-[5-(19-methyl-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaen-7-yl)thiophen-2-yl]-7-(5-methylthiophen-2-yl)isoindole-1,3-dione;7-methyl-19-[5-[3-methyl-5-[4-methyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene;7-methyl-19-[5-[5-[5-[5-methyl-3-(2-methylpropyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-(2-methylpropyl)thiophen-2-yl]-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene;7-methyl-19-[5-[5-[5-(5-methylthiophen-2-yl)selenophen-2-yl]selenophen-2-yl]thiophen-2-yl]-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene is sourced from PubChem (CID 158536131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).