13,28-bis(2,4,6-trimethylphenyl)-5,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene;13,28-bis(2,4,6-trimethylphenyl)-11,26-dithiaoctacyclo[14.14.0.03,14.04,12.05,10.018,29.019,27.020,25]triaconta-1(30),2,4(12),5,7,9,13,15,17,19(27),20,22,24,28-tetradecaene;13,28-bis[2,4,6-tri(propan-2-yl)phenyl]-5,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene;13,28-bis[2,4,6-tri(propan-2-yl)phenyl]-11,26-dithiaoctacyclo[14.14.0.03,14.04,12.05,10.018,29.019,27.020,25]triaconta-1(30),2,4(12),5,7,9,13,15,17,19(27),20,22,24,28-tetradecaene

C208H184S8 — CID 161447859

IUPAC13,28-bis(2,4,6-trimethylphenyl)-5,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene;13,28-bis(2,4,6-trimethylphenyl)-11,26-dithiaoctacyclo[14.14.0.03,14.04,12.05,10.018,29.019,27.020,25]triaconta-1(30),2,4(12),5,7,9,13,15,17,19(27),20,22,24,28-tetradecaene;13,28-bis[2,4,6-tri(propan-2-yl)phenyl]-5,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene;13,28-bis[2,4,6-tri(propan-2-yl)phenyl]-11,26-dithiaoctacyclo[14.14.0.03,14.04,12.05,10.018,29.019,27.020,25]triaconta-1(30),2,4(12),5,7,9,13,15,17,19(27),20,22,24,28-tetradecaene
SMILESCC(C)c1cc(C(C)C)c(C2=c3cc4cc5c(cc4cc3-c3c2sc2ccccc32)=C(c2c(C(C)C)cc(C(C)C)cc2C(C)C)c2sc3ccccc3c2-5)c(C(C)C)c1.CC(C)c1cc(C(C)C)c(C2=c3cc4cc5c(cc4cc3-c3sc4ccccc4c32)=C(c2c(C(C)C)cc(C(C)C)cc2C(C)C)c2c-5sc3ccccc23)c(C(C)C)c1.Cc1cc(C)c(C2=c3cc4cc5c(cc4cc3-c3c2sc2ccccc32)=C(c2c(C)cc(C)cc2C)c2sc3ccccc3c2-5)c(C)c1.Cc1cc(C)c(C2=c3cc4cc5c(cc4cc3-c3sc4ccccc4c32)=C(c2c(C)cc(C)cc2C)c2c-5sc3ccccc23)c(C)c1
InChIInChI=1S/2C58H58S2.2C46H34S2/c1-29(2)35-21-41(31(5)6)51(42(22-35)32(7)8)55-47-27-37-26-46-48(28-38(37)25-45(47)53-39-17-13-15-19-49(39)59-57(53)55)56(58-54(46)40-18-14-16-20-50(40)60-58)52-43(33(9)10)23-36(30(3)4)24-44(52)34(11)12;1-29(2)35-21-41(31(5)6)51(42(22-35)32(7)8)53-45-25-37-28-48-46(26-38(37)27-47(45)57-55(53)39-17-13-15-19-49(39)59-57)54(56-40-18-14-16-20-50(40)60-58(48)56)52-43(33(9)10)23-36(30(3)4)24-44(52)34(11)12;1-23-15-25(3)39(26(4)16-23)43-35-21-29-20-34-36(22-30(29)19-33(35)41-31-11-7-9-13-37(31)47-45(41)43)44(40-27(5)17-24(2)18-28(40)6)46-42(34)32-12-8-10-14-38(32)48-46;1-23-15-25(3)39(26(4)16-23)41-33-19-29-22-36-34(20-30(29)21-35(33)45-43(41)31-11-7-9-13-37(31)47-45)42(40-27(5)17-24(2)18-28(40)6)44-32-12-8-10-14-38(32)48-46(36)44/h2*13-34H,1-12H3;2*7-22H,1-6H3
InChIKeyWADCQUVXNZNDRR-UHFFFAOYSA-N
MW2940.30 g/mol
LogP56.08
Rot. Bonds20

About 13,28-bis(2,4,6-trimethylphenyl)-5,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene;13,28-bis(2,4,6-trimethylphenyl)-11,26-dithiaoctacyclo[14.14.0.03,14.04,12.05,10.018,29.019,27.020,25]triaconta-1(30),2,4(12),5,7,9,13,15,17,19(27),20,22,24,28-tetradecaene;13,28-bis[2,4,6-tri(propan-2-yl)phenyl]-5,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene;13,28-bis[2,4,6-tri(propan-2-yl)phenyl]-11,26-dithiaoctacyclo[14.14.0.03,14.04,12.05,10.018,29.019,27.020,25]triaconta-1(30),2,4(12),5,7,9,13,15,17,19(27),20,22,24,28-tetradecaene

13,28-bis(2,4,6-trimethylphenyl)-5,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene;13,28-bis(2,4,6-trimethylphenyl)-11,26-dithiaoctacyclo[14.14.0.03,14.04,12.05,10.018,29.019,27.020,25]triaconta-1(30),2,4(12),5,7,9,13,15,17,19(27),20,22,24,28-tetradecaene;13,28-bis[2,4,6-tri(propan-2-yl)phenyl]-5,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene;13,28-bis[2,4,6-tri(propan-2-yl)phenyl]-11,26-dithiaoctacyclo[14.14.0.03,14.04,12.05,10.018,29.019,27.020,25]triaconta-1(30),2,4(12),5,7,9,13,15,17,19(27),20,22,24,28-tetradecaene (PubChem CID 161447859) has the molecular formula C208H184S8 and a molecular weight of 2940.30 g/mol. Its IUPAC name is 13,28-bis(2,4,6-trimethylphenyl)-5,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene;13,28-bis(2,4,6-trimethylphenyl)-11,26-dithiaoctacyclo[14.14.0.03,14.04,12.05,10.018,29.019,27.020,25]triaconta-1(30),2,4(12),5,7,9,13,15,17,19(27),20,22,24,28-tetradecaene;13,28-bis[2,4,6-tri(propan-2-yl)phenyl]-5,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene;13,28-bis[2,4,6-tri(propan-2-yl)phenyl]-11,26-dithiaoctacyclo[14.14.0.03,14.04,12.05,10.018,29.019,27.020,25]triaconta-1(30),2,4(12),5,7,9,13,15,17,19(27),20,22,24,28-tetradecaene.

Molecular Properties

Compound Name13,28-bis(2,4,6-trimethylphenyl)-5,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene;13,28-bis(2,4,6-trimethylphenyl)-11,26-dithiaoctacyclo[14.14.0.03,14.04,12.05,10.018,29.019,27.020,25]triaconta-1(30),2,4(12),5,7,9,13,15,17,19(27),20,22,24,28-tetradecaene;13,28-bis[2,4,6-tri(propan-2-yl)phenyl]-5,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene;13,28-bis[2,4,6-tri(propan-2-yl)phenyl]-11,26-dithiaoctacyclo[14.14.0.03,14.04,12.05,10.018,29.019,27.020,25]triaconta-1(30),2,4(12),5,7,9,13,15,17,19(27),20,22,24,28-tetradecaene
PubChem CID161447859
Molecular FormulaC208H184S8
Molecular Weight2940.30 g/mol
Exact Mass2937.22
IUPAC Name13,28-bis(2,4,6-trimethylphenyl)-5,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene;13,28-bis(2,4,6-trimethylphenyl)-11,26-dithiaoctacyclo[14.14.0.03,14.04,12.05,10.018,29.019,27.020,25]triaconta-1(30),2,4(12),5,7,9,13,15,17,19(27),20,22,24,28-tetradecaene;13,28-bis[2,4,6-tri(propan-2-yl)phenyl]-5,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene;13,28-bis[2,4,6-tri(propan-2-yl)phenyl]-11,26-dithiaoctacyclo[14.14.0.03,14.04,12.05,10.018,29.019,27.020,25]triaconta-1(30),2,4(12),5,7,9,13,15,17,19(27),20,22,24,28-tetradecaene
SMILESCC(C)c1cc(C(C)C)c(C2=c3cc4cc5c(cc4cc3-c3c2sc2ccccc32)=C(c2c(C(C)C)cc(C(C)C)cc2C(C)C)c2sc3ccccc3c2-5)c(C(C)C)c1.CC(C)c1cc(C(C)C)c(C2=c3cc4cc5c(cc4cc3-c3sc4ccccc4c32)=C(c2c(C(C)C)cc(C(C)C)cc2C(C)C)c2c-5sc3ccccc23)c(C(C)C)c1.Cc1cc(C)c(C2=c3cc4cc5c(cc4cc3-c3c2sc2ccccc32)=C(c2c(C)cc(C)cc2C)c2sc3ccccc3c2-5)c(C)c1.Cc1cc(C)c(C2=c3cc4cc5c(cc4cc3-c3sc4ccccc4c32)=C(c2c(C)cc(C)cc2C)c2c-5sc3ccccc23)c(C)c1
InChIInChI=1S/2C58H58S2.2C46H34S2/c1-29(2)35-21-41(31(5)6)51(42(22-35)32(7)8)55-47-27-37-26-46-48(28-38(37)25-45(47)53-39-17-13-15-19-49(39)59-57(53)55)56(58-54(46)40-18-14-16-20-50(40)60-58)52-43(33(9)10)23-36(30(3)4)24-44(52)34(11)12;1-29(2)35-21-41(31(5)6)51(42(22-35)32(7)8)53-45-25-37-28-48-46(26-38(37)27-47(45)57-55(53)39-17-13-15-19-49(39)59-57)54(56-40-18-14-16-20-50(40)60-58(48)56)52-43(33(9)10)23-36(30(3)4)24-44(52)34(11)12;1-23-15-25(3)39(26(4)16-23)43-35-21-29-20-34-36(22-30(29)19-33(35)41-31-11-7-9-13-37(31)47-45(41)43)44(40-27(5)17-24(2)18-28(40)6)46-42(34)32-12-8-10-14-38(32)48-46;1-23-15-25(3)39(26(4)16-23)41-33-19-29-22-36-34(20-30(29)21-35(33)45-43(41)31-11-7-9-13-37(31)47-45)42(40-27(5)17-24(2)18-28(40)6)44-32-12-8-10-14-38(32)48-46(36)44/h2*13-34H,1-12H3;2*7-22H,1-6H3
InChIKeyWADCQUVXNZNDRR-UHFFFAOYSA-N
XLogP56.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms216
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002940.30
LogP ≤ 556.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 13,28-bis(2,4,6-trimethylphenyl)-5,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene;13,28-bis(2,4,6-trimethylphenyl)-11,26-dithiaoctacyclo[14.14.0.03,14.04,12.05,10.018,29.019,27.020,25]triaconta-1(30),2,4(12),5,7,9,13,15,17,19(27),20,22,24,28-tetradecaene;13,28-bis[2,4,6-tri(propan-2-yl)phenyl]-5,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene;13,28-bis[2,4,6-tri(propan-2-yl)phenyl]-11,26-dithiaoctacyclo[14.14.0.03,14.04,12.05,10.018,29.019,27.020,25]triaconta-1(30),2,4(12),5,7,9,13,15,17,19(27),20,22,24,28-tetradecaene with MolForge

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Related Compounds

13,28-bis(2,4,6-trimethylphenyl)-5-oxa-20-thiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene;13,28-bis(2,4,6-trimethylphenyl)-11-oxa-26-thiaoctacyclo[14.14.0.03,14.04,12.05,10.018,29.019,27.020,25]triaconta-1(30),2,4(12),5,7,9,13,15,17,19(27),20,22,24,28-tetradecaene;tri(propan-2-yl)-[2-(28-prop-1-ynyl-5-oxa-20-thiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaen-13-yl)ethynyl]silane;tri(propan-2-yl)-[2-(28-prop-1-ynyl-11-oxa-26-thiaoctacyclo[14.14.0.03,14.04,12.05,10.018,29.019,27.020,25]triaconta-1(30),2,4(12),5,7,9,13,15,17,19(27),20,22,24,28-tetradecaen-13-yl)ethynyl]silane
CID 159976701
21,42-dimethyl-16,18,37,39-tetra(propan-2-yl)-6,27-dithiadodecacyclo[23.17.1.14,14.02,23.05,13.07,12.015,20.026,34.028,33.035,43.036,41.022,44]tetratetraconta-1,3,5(13),7,9,11,14(44),15(20),16,18,22,24,26(34),28,30,32,35(43),36(41),37,39-icosaene
CID 155086888
2-[(4E)-4-[4-(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)-2-[2,4,6-tri(propan-2-yl)phenyl]cyclohexa-2,5-dien-1-ylidene]-3-[2,4,6-tri(propan-2-yl)phenyl]cyclohexa-2,5-dien-1-ylidene]cyclopenta[b]naphthalene-1,3-dione
CID 171734502
13,28-bis(2,4,6-trimethylphenyl)-11λ6,26-dithiaoctacyclo[14.14.0.03,14.04,12.05,10.018,29.019,27.020,25]triaconta-1(30),2,4(12),5,7,9,13,15,17,19(27),20,22,24,28-tetradecaene 11,11-dioxide;13,28-bis(2,4,6-trimethylphenyl)-5λ6,20λ4-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene 5,5,20-trioxide;26-methylidene-13,28-bis(2,4,6-trimethylphenyl)-11λ6,26λ4-dithiaoctacyclo[14.14.0.03,14.04,12.05,10.018,29.019,27.020,25]triaconta-1(30),2,4(12),5,7,9,13,15,17,19(27),20,22,24,28-tetradecaene 11,11-dioxide
CID 160794996
2-[4-[(4E)-4-[4-[4-(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)cyclohexa-2,5-dien-1-ylidene]-2-[2,4,6-tri(propan-2-yl)phenyl]cyclohexa-2,5-dien-1-ylidene]-3-[2,4,6-tri(propan-2-yl)phenyl]cyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-ylidene]cyclopenta[b]naphthalene-1,3-dione
CID 171734456
1,3-bis(2,4,6-trimethylphenyl)-2-benzothiophene
CID 14668871
7-[2,6-bis(2,4,6-trimethylphenyl)phenyl]-7-[2,6-bis[2,4,6-tri(propan-2-yl)phenyl]phenyl]hexathiagermepane
CID 101081088
CID 15486274
CID 15486274
lithium;13,28-bis(4-tert-butyl-2,6-dimethylphenyl)-11,26-dithiaoctacyclo[14.14.0.03,14.04,12.05,10.018,29.019,27.020,25]triaconta-1(30),2,4(12),5,7,9,13,15,17,19(27),20,22,24,28-tetradecaene;13,28-bis(4-tert-butyl-2,6-dimethylphenyl)-11λ6,26λ6-dithiaoctacyclo[14.14.0.03,14.04,12.05,10.018,29.019,27.020,25]triaconta-1,3,5,7,9,12,14,16,18,20,22,24,27,29-tetradecaene 11,11,26,26-tetraoxide;1-tert-butyl-3,5-dimethylbenzene-4-ide;11,26-dithiaoctacyclo[14.14.0.03,14.04,12.05,10.018,29.019,27.020,25]triaconta-1,3(14),4(12),5,7,9,15,17,19(27),20,22,24,29-tridecaene-13,28-dione
CID 159956575
13,28-bis[3,5-bis(trifluoromethyl)phenyl]-5-oxa-20-thiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene
CID 155086947
8,16-bis(2,4,6-trimethylphenyl)thioxantheno[3,2-b]thioxanthene
CID 132538195
2-hydroxy-3-(2,4,6-trimethylphenyl)thiochromen-4-one
CID 125486494

Frequently Asked Questions

What is the IUPAC name of 13,28-bis(2,4,6-trimethylphenyl)-5,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene;13,28-bis(2,4,6-trimethylphenyl)-11,26-dithiaoctacyclo[14.14.0.03,14.04,12.05,10.018,29.019,27.020,25]triaconta-1(30),2,4(12),5,7,9,13,15,17,19(27),20,22,24,28-tetradecaene;13,28-bis[2,4,6-tri(propan-2-yl)phenyl]-5,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene;13,28-bis[2,4,6-tri(propan-2-yl)phenyl]-11,26-dithiaoctacyclo[14.14.0.03,14.04,12.05,10.018,29.019,27.020,25]triaconta-1(30),2,4(12),5,7,9,13,15,17,19(27),20,22,24,28-tetradecaene?
The IUPAC name of 13,28-bis(2,4,6-trimethylphenyl)-5,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene;13,28-bis(2,4,6-trimethylphenyl)-11,26-dithiaoctacyclo[14.14.0.03,14.04,12.05,10.018,29.019,27.020,25]triaconta-1(30),2,4(12),5,7,9,13,15,17,19(27),20,22,24,28-tetradecaene;13,28-bis[2,4,6-tri(propan-2-yl)phenyl]-5,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene;13,28-bis[2,4,6-tri(propan-2-yl)phenyl]-11,26-dithiaoctacyclo[14.14.0.03,14.04,12.05,10.018,29.019,27.020,25]triaconta-1(30),2,4(12),5,7,9,13,15,17,19(27),20,22,24,28-tetradecaene (CID 161447859) is 13,28-bis(2,4,6-trimethylphenyl)-5,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene;13,28-bis(2,4,6-trimethylphenyl)-11,26-dithiaoctacyclo[14.14.0.03,14.04,12.05,10.018,29.019,27.020,25]triaconta-1(30),2,4(12),5,7,9,13,15,17,19(27),20,22,24,28-tetradecaene;13,28-bis[2,4,6-tri(propan-2-yl)phenyl]-5,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene;13,28-bis[2,4,6-tri(propan-2-yl)phenyl]-11,26-dithiaoctacyclo[14.14.0.03,14.04,12.05,10.018,29.019,27.020,25]triaconta-1(30),2,4(12),5,7,9,13,15,17,19(27),20,22,24,28-tetradecaene.
What is the SMILES notation for 13,28-bis(2,4,6-trimethylphenyl)-5,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene;13,28-bis(2,4,6-trimethylphenyl)-11,26-dithiaoctacyclo[14.14.0.03,14.04,12.05,10.018,29.019,27.020,25]triaconta-1(30),2,4(12),5,7,9,13,15,17,19(27),20,22,24,28-tetradecaene;13,28-bis[2,4,6-tri(propan-2-yl)phenyl]-5,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene;13,28-bis[2,4,6-tri(propan-2-yl)phenyl]-11,26-dithiaoctacyclo[14.14.0.03,14.04,12.05,10.018,29.019,27.020,25]triaconta-1(30),2,4(12),5,7,9,13,15,17,19(27),20,22,24,28-tetradecaene?
The canonical SMILES for 13,28-bis(2,4,6-trimethylphenyl)-5,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene;13,28-bis(2,4,6-trimethylphenyl)-11,26-dithiaoctacyclo[14.14.0.03,14.04,12.05,10.018,29.019,27.020,25]triaconta-1(30),2,4(12),5,7,9,13,15,17,19(27),20,22,24,28-tetradecaene;13,28-bis[2,4,6-tri(propan-2-yl)phenyl]-5,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene;13,28-bis[2,4,6-tri(propan-2-yl)phenyl]-11,26-dithiaoctacyclo[14.14.0.03,14.04,12.05,10.018,29.019,27.020,25]triaconta-1(30),2,4(12),5,7,9,13,15,17,19(27),20,22,24,28-tetradecaene is CC(C)c1cc(C(C)C)c(C2=c3cc4cc5c(cc4cc3-c3c2sc2ccccc32)=C(c2c(C(C)C)cc(C(C)C)cc2C(C)C)c2sc3ccccc3c2-5)c(C(C)C)c1.CC(C)c1cc(C(C)C)c(C2=c3cc4cc5c(cc4cc3-c3sc4ccccc4c32)=C(c2c(C(C)C)cc(C(C)C)cc2C(C)C)c2c-5sc3ccccc23)c(C(C)C)c1.Cc1cc(C)c(C2=c3cc4cc5c(cc4cc3-c3c2sc2ccccc32)=C(c2c(C)cc(C)cc2C)c2sc3ccccc3c2-5)c(C)c1.Cc1cc(C)c(C2=c3cc4cc5c(cc4cc3-c3sc4ccccc4c32)=C(c2c(C)cc(C)cc2C)c2c-5sc3ccccc23)c(C)c1.
What is the InChIKey of 13,28-bis(2,4,6-trimethylphenyl)-5,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene;13,28-bis(2,4,6-trimethylphenyl)-11,26-dithiaoctacyclo[14.14.0.03,14.04,12.05,10.018,29.019,27.020,25]triaconta-1(30),2,4(12),5,7,9,13,15,17,19(27),20,22,24,28-tetradecaene;13,28-bis[2,4,6-tri(propan-2-yl)phenyl]-5,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene;13,28-bis[2,4,6-tri(propan-2-yl)phenyl]-11,26-dithiaoctacyclo[14.14.0.03,14.04,12.05,10.018,29.019,27.020,25]triaconta-1(30),2,4(12),5,7,9,13,15,17,19(27),20,22,24,28-tetradecaene?
The InChIKey is WADCQUVXNZNDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C58H58S2.2C46H34S2/c1-29(2)35-21-41(31(5)6)51(42(22-35)32(7)8)55-47-27-37-26-46-48(28-38(37)25-45(47)53-39-17-13-15-19-49(39)59-57(53)55)56(58-54(46)40-18-14-16-20-50(40)60-58)52-43(33(9)10)23-36(30(3)4)24-44(52)34(11)12;1-29(2)35-21-41(31(5)6)51(42(22-35)32(7)8)53-45-25-37-28-48-46(26-38(37)27-47(45)57-55(53)39-17-13-15-19-49(39)59-57)54(56-40-18-14-16-20-50(40)60-58(48)56)52-43(33(9)10)23-36(30(3)4)24-44(52)34(11)12;1-23-15-25(3)39(26(4)16-23)43-35-21-29-20-34-36(22-30(29)19-33(35)41-31-11-7-9-13-37(31)47-45(41)43)44(40-27(5)17-24(2)18-28(40)6)46-42(34)32-12-8-10-14-38(32)48-46;1-23-15-25(3)39(26(4)16-23)41-33-19-29-22-36-34(20-30(29)21-35(33)45-43(41)31-11-7-9-13-37(31)47-45)42(40-27(5)17-24(2)18-28(40)6)44-32-12-8-10-14-38(32)48-46(36)44/h2*13-34H,1-12H3;2*7-22H,1-6H3.
What are the key properties of 13,28-bis(2,4,6-trimethylphenyl)-5,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene;13,28-bis(2,4,6-trimethylphenyl)-11,26-dithiaoctacyclo[14.14.0.03,14.04,12.05,10.018,29.019,27.020,25]triaconta-1(30),2,4(12),5,7,9,13,15,17,19(27),20,22,24,28-tetradecaene;13,28-bis[2,4,6-tri(propan-2-yl)phenyl]-5,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene;13,28-bis[2,4,6-tri(propan-2-yl)phenyl]-11,26-dithiaoctacyclo[14.14.0.03,14.04,12.05,10.018,29.019,27.020,25]triaconta-1(30),2,4(12),5,7,9,13,15,17,19(27),20,22,24,28-tetradecaene?
13,28-bis(2,4,6-trimethylphenyl)-5,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene;13,28-bis(2,4,6-trimethylphenyl)-11,26-dithiaoctacyclo[14.14.0.03,14.04,12.05,10.018,29.019,27.020,25]triaconta-1(30),2,4(12),5,7,9,13,15,17,19(27),20,22,24,28-tetradecaene;13,28-bis[2,4,6-tri(propan-2-yl)phenyl]-5,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene;13,28-bis[2,4,6-tri(propan-2-yl)phenyl]-11,26-dithiaoctacyclo[14.14.0.03,14.04,12.05,10.018,29.019,27.020,25]triaconta-1(30),2,4(12),5,7,9,13,15,17,19(27),20,22,24,28-tetradecaene has a molecular weight of 2940.30 g/mol, XLogP of 56.08, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 13,28-bis(2,4,6-trimethylphenyl)-5,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene;13,28-bis(2,4,6-trimethylphenyl)-11,26-dithiaoctacyclo[14.14.0.03,14.04,12.05,10.018,29.019,27.020,25]triaconta-1(30),2,4(12),5,7,9,13,15,17,19(27),20,22,24,28-tetradecaene;13,28-bis[2,4,6-tri(propan-2-yl)phenyl]-5,20-dithiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1(30),2,4(12),6,8,10,13,15,17,19(27),21,23,25,28-tetradecaene;13,28-bis[2,4,6-tri(propan-2-yl)phenyl]-11,26-dithiaoctacyclo[14.14.0.03,14.04,12.05,10.018,29.019,27.020,25]triaconta-1(30),2,4(12),5,7,9,13,15,17,19(27),20,22,24,28-tetradecaene is sourced from PubChem (CID 161447859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).