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

C144H121LiO6S6 — CID 159956575

About 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

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 (PubChem CID 159956575) has the molecular formula C144H121LiO6S6 and a molecular weight of 2146.89 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 159956575
• Molecular Formula: C144H121LiO6S6
• Molecular Weight: 2146.89 g/mol
• Exact Mass: 2144.76
• IUPAC Name: 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
• SMILES: Cc1[c-]c(C)cc(C(C)(C)C)c1.Cc1cc(C(C)(C)C)cc(C)c1C1=C2C(=c3cc4cc5c(cc4cc31)=C1C(=C5c3c(C)cc(C(C)(C)C)cc3C)S(=O)(=O)c3ccccc31)c1ccccc1S2(=O)=O.Cc1cc(C(C)(C)C)cc(C)c1C1=c2cc3cc4c(cc3cc2-c2c1sc1ccccc21)=C(c1c(C)cc(C(C)(C)C)cc1C)c1sc2ccccc2c1-4.O=c1c2cc3cc4c(cc3cc2c2c1sc1ccccc12)c(=O)c1sc2ccccc2c14.[Li+]
• InChI: InChI=1S/C52H46O4S2.C52H46S2.C28H12O2S2.C12H17.Li/c1-27-19-33(51(5,6)7)20-28(2)43(27)47-39-25-31-24-38-40(26-32(31)23-37(39)45-35-15-11-13-17-41(35)57(53,54)49(45)47)48(44-29(3)21-34(22-30(44)4)52(8,9)10)50-46(38)36-16-12-14-18-42(36)58(50,55)56;1-27-19-33(51(5,6)7)20-28(2)43(27)47-39-25-31-24-38-40(26-32(31)23-37(39)45-35-15-11-13-17-41(35)53-49(45)47)48(50-46(38)36-16-12-14-18-42(36)54-50)44-29(3)21-34(22-30(44)4)52(8,9)10;29-25-19-11-14-10-18-20(26(30)28-24(18)16-6-2-4-8-22(16)32-28)12-13(14)9-17(19)23-15-5-1-3-7-21(15)31-27(23)25;1-9-6-10(2)8-11(7-9)12(3,4)5;/h11-26H,1-10H3;11-26H,1-10H3;1-12H;7-8H,1-5H3;/q;;;-1;+1
• InChIKey: CXWVHMKVCPNSDD-UHFFFAOYSA-N
• XLogP: 31.62
• TPSA: 102.42 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2146.89
LogP ≤ 5	31.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1[c-]c(C)cc(C(C)(C)C)c1.Cc1cc(C(C)(C)C)cc(C)c1C1=C2C(=c3cc4cc5c(cc4cc31)=C1C(=C5c3c(C)cc(C(C)(C)C)cc3C)S(=O)(=O)c3ccccc31)c1ccccc1S2(=O)=O.Cc1cc(C(C)(C)C)cc(C)c1C1=c2cc3cc4c(cc3cc2-c2c1sc1ccccc21)=C(c1c(C)cc(C(C)(C)C)cc1C)c1sc2ccccc2c1-4.O=c1c2cc3cc4c(cc3cc2c2c1sc1ccccc12)c(=O)c1sc2ccccc2c14.[Li+].

What is the InChIKey of 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?

The InChIKey is CXWVHMKVCPNSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H46O4S2.C52H46S2.C28H12O2S2.C12H17.Li/c1-27-19-33(51(5,6)7)20-28(2)43(27)47-39-25-31-24-38-40(26-32(31)23-37(39)45-35-15-11-13-17-41(35)57(53,54)49(45)47)48(44-29(3)21-34(22-30(44)4)52(8,9)10)50-46(38)36-16-12-14-18-42(36)58(50,55)56;1-27-19-33(51(5,6)7)20-28(2)43(27)47-39-25-31-24-38-40(26-32(31)23-37(39)45-35-15-11-13-17-41(35)53-49(45)47)48(50-46(38)36-16-12-14-18-42(36)54-50)44-29(3)21-34(22-30(44)4)52(8,9)10;29-25-19-11-14-10-18-20(26(30)28-24(18)16-6-2-4-8-22(16)32-28)12-13(14)9-17(19)23-15-5-1-3-7-21(15)31-27(23)25;1-9-6-10(2)8-11(7-9)12(3,4)5;/h11-26H,1-10H3;11-26H,1-10H3;1-12H;7-8H,1-5H3;/q;;;-1;+1.

What are the key properties of 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?

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 has a molecular weight of 2146.89 g/mol, XLogP of 31.62, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 159956575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).