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

C139H104O7S6 — CID 160794996

About 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

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 (PubChem CID 160794996) has the molecular formula C139H104O7S6 and a molecular weight of 2078.76 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 160794996
• Molecular Formula: C139H104O7S6
• Molecular Weight: 2078.76 g/mol
• Exact Mass: 2076.61
• IUPAC Name: 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
• SMILES: C=S1C2=C(c3ccccc31)c1cc3cc4c(cc3cc1=C2c1c(C)cc(C)cc1C)C1=C(C=4c2c(C)cc(C)cc2C)S(=O)(=O)c2ccccc21.Cc1cc(C)c(C2=c3cc4cc5c(cc4cc3C3=C2S(=O)(=O)c2ccccc23)=C(c2c(C)cc(C)cc2C)c2sc3ccccc3c2-5)c(C)c1.Cc1cc(C)c(C2=c3cc4cc5c(cc4cc3C3=C2c2ccccc2S3=O)=C(c2c(C)cc(C)cc2C)C2=C5S(=O)(=O)c3ccccc32)c(C)c1
• InChI: InChI=1S/C47H36O2S2.C46H34O3S2.C46H34O2S2/c1-24-16-26(3)40(27(4)17-24)44-36-22-31-21-35-37(23-30(31)20-34(36)42-32-12-8-10-14-38(32)50(7)46(42)44)45(41-28(5)18-25(2)19-29(41)6)47-43(35)33-13-9-11-15-39(33)51(47,48)49;1-23-15-25(3)39(26(4)16-23)41-33-19-30-22-36-34(20-29(30)21-35(33)45-43(41)31-11-7-9-13-37(31)50(45)47)42(40-27(5)17-24(2)18-28(40)6)44-32-12-8-10-14-38(32)51(48,49)46(36)44;1-23-15-25(3)39(26(4)16-23)43-35-21-30-20-34-36(22-29(30)19-33(35)41-31-11-7-9-13-37(31)49-45(41)43)44(40-27(5)17-24(2)18-28(40)6)46-42(34)32-12-8-10-14-38(32)50(46,47)48/h8-23H,7H2,1-6H3;7-22H,1-6H3;7-22H,1-6H3
• InChIKey: SCIASKSIYYVBRZ-UHFFFAOYSA-N
• XLogP: 28.15
• TPSA: 119.49 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2078.76
LogP ≤ 5	28.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=S1C2=C(c3ccccc31)c1cc3cc4c(cc3cc1=C2c1c(C)cc(C)cc1C)C1=C(C=4c2c(C)cc(C)cc2C)S(=O)(=O)c2ccccc21.Cc1cc(C)c(C2=c3cc4cc5c(cc4cc3C3=C2S(=O)(=O)c2ccccc23)=C(c2c(C)cc(C)cc2C)c2sc3ccccc3c2-5)c(C)c1.Cc1cc(C)c(C2=c3cc4cc5c(cc4cc3C3=C2c2ccccc2S3=O)=C(c2c(C)cc(C)cc2C)C2=C5S(=O)(=O)c3ccccc32)c(C)c1.

What is the InChIKey of 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?

The InChIKey is SCIASKSIYYVBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H36O2S2.C46H34O3S2.C46H34O2S2/c1-24-16-26(3)40(27(4)17-24)44-36-22-31-21-35-37(23-30(31)20-34(36)42-32-12-8-10-14-38(32)50(7)46(42)44)45(41-28(5)18-25(2)19-29(41)6)47-43(35)33-13-9-11-15-39(33)51(47,48)49;1-23-15-25(3)39(26(4)16-23)41-33-19-30-22-36-34(20-29(30)21-35(33)45-43(41)31-11-7-9-13-37(31)50(45)47)42(40-27(5)17-24(2)18-28(40)6)44-32-12-8-10-14-38(32)51(48,49)46(36)44;1-23-15-25(3)39(26(4)16-23)43-35-21-30-20-34-36(22-29(30)19-33(35)41-31-11-7-9-13-37(31)49-45(41)43)44(40-27(5)17-24(2)18-28(40)6)46-42(34)32-12-8-10-14-38(32)50(46,47)48/h8-23H,7H2,1-6H3;7-22H,1-6H3;7-22H,1-6H3.

What are the key properties of 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?

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 has a molecular weight of 2078.76 g/mol, XLogP of 28.15, 6 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)-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 is sourced from PubChem (CID 160794996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).