6,6,41,41-tetraoxo-11,36-dioxa-6λ6,41λ6-dithia-17,30-diazaundecacyclo[40.2.2.22,5.27,10.237,40.112,16.117,20.122,30.131,35.019,24.023,28]hexapentaconta-1(45),2(56),3,5(55),7,9,12,14,16(52),19,21,23,25,27,31(49),32,34,37(48),38,40(47),42(46),43,53-tricosaene-18,29,50,51-tetrone

C50H28N2O10S2 — CID 101269387

About 6,6,41,41-tetraoxo-11,36-dioxa-6λ6,41λ6-dithia-17,30-diazaundecacyclo[40.2.2.22,5.27,10.237,40.112,16.117,20.122,30.131,35.019,24.023,28]hexapentaconta-1(45),2(56),3,5(55),7,9,12,14,16(52),19,21,23,25,27,31(49),32,34,37(48),38,40(47),42(46),43,53-tricosaene-18,29,50,51-tetrone

6,6,41,41-tetraoxo-11,36-dioxa-6λ6,41λ6-dithia-17,30-diazaundecacyclo[40.2.2.22,5.27,10.237,40.112,16.117,20.122,30.131,35.019,24.023,28]hexapentaconta-1(45),2(56),3,5(55),7,9,12,14,16(52),19,21,23,25,27,31(49),32,34,37(48),38,40(47),42(46),43,53-tricosaene-18,29,50,51-tetrone (PubChem CID 101269387) has the molecular formula C50H28N2O10S2 and a molecular weight of 880.91 g/mol. Its IUPAC name is 6,6,41,41-tetraoxo-11,36-dioxa-6λ6,41λ6-dithia-17,30-diazaundecacyclo[40.2.2.22,5.27,10.237,40.112,16.117,20.122,30.131,35.019,24.023,28]hexapentaconta-1(45),2(56),3,5(55),7,9,12,14,16(52),19,21,23,25,27,31(49),32,34,37(48),38,40(47),42(46),43,53-tricosaene-18,29,50,51-tetrone.

Molecular Properties

• Compound Name: 6,6,41,41-tetraoxo-11,36-dioxa-6λ6,41λ6-dithia-17,30-diazaundecacyclo[40.2.2.22,5.27,10.237,40.112,16.117,20.122,30.131,35.019,24.023,28]hexapentaconta-1(45),2(56),3,5(55),7,9,12,14,16(52),19,21,23,25,27,31(49),32,34,37(48),38,40(47),42(46),43,53-tricosaene-18,29,50,51-tetrone
• PubChem CID: 101269387
• Molecular Formula: C50H28N2O10S2
• Molecular Weight: 880.91 g/mol
• Exact Mass: 880.12
• IUPAC Name: 6,6,41,41-tetraoxo-11,36-dioxa-6λ6,41λ6-dithia-17,30-diazaundecacyclo[40.2.2.22,5.27,10.237,40.112,16.117,20.122,30.131,35.019,24.023,28]hexapentaconta-1(45),2(56),3,5(55),7,9,12,14,16(52),19,21,23,25,27,31(49),32,34,37(48),38,40(47),42(46),43,53-tricosaene-18,29,50,51-tetrone
• SMILES: O=C1c2cc3c4c5cccc4c2C(=O)N1c1cccc(c1)Oc1ccc(cc1)S(=O)(=O)c1ccc(cc1)-c1ccc(cc1)S(=O)(=O)c1ccc(cc1)Oc1cccc(c1)N(C5=O)C3=O
• InChI: InChI=1S/C50H28N2O10S2/c53-47-42-9-3-8-41-45(42)43-28-44-46(41)50(56)52(49(44)55)32-5-2-7-36(27-32)62-34-16-24-40(25-17-34)64(59,60)38-20-12-30(13-21-38)29-10-18-37(19-11-29)63(57,58)39-22-14-33(15-23-39)61-35-6-1-4-31(26-35)51(47)48(43)54/h1-28H
• InChIKey: CQXBYSUBMMFPMV-UHFFFAOYSA-N
• XLogP: 9.67
• TPSA: 161.50 Ų
• H-Bond Acceptors: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.91
LogP ≤ 5	9.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6,6,41,41-tetraoxo-11,36-dioxa-6λ6,41λ6-dithia-17,30-diazaundecacyclo[40.2.2.22,5.27,10.237,40.112,16.117,20.122,30.131,35.019,24.023,28]hexapentaconta-1(45),2(56),3,5(55),7,9,12,14,16(52),19,21,23,25,27,31(49),32,34,37(48),38,40(47),42(46),43,53-tricosaene-18,29,50,51-tetrone?

The IUPAC name of 6,6,41,41-tetraoxo-11,36-dioxa-6λ6,41λ6-dithia-17,30-diazaundecacyclo[40.2.2.22,5.27,10.237,40.112,16.117,20.122,30.131,35.019,24.023,28]hexapentaconta-1(45),2(56),3,5(55),7,9,12,14,16(52),19,21,23,25,27,31(49),32,34,37(48),38,40(47),42(46),43,53-tricosaene-18,29,50,51-tetrone (CID 101269387) is 6,6,41,41-tetraoxo-11,36-dioxa-6λ6,41λ6-dithia-17,30-diazaundecacyclo[40.2.2.22,5.27,10.237,40.112,16.117,20.122,30.131,35.019,24.023,28]hexapentaconta-1(45),2(56),3,5(55),7,9,12,14,16(52),19,21,23,25,27,31(49),32,34,37(48),38,40(47),42(46),43,53-tricosaene-18,29,50,51-tetrone.

What is the SMILES notation for 6,6,41,41-tetraoxo-11,36-dioxa-6λ6,41λ6-dithia-17,30-diazaundecacyclo[40.2.2.22,5.27,10.237,40.112,16.117,20.122,30.131,35.019,24.023,28]hexapentaconta-1(45),2(56),3,5(55),7,9,12,14,16(52),19,21,23,25,27,31(49),32,34,37(48),38,40(47),42(46),43,53-tricosaene-18,29,50,51-tetrone?

The canonical SMILES for 6,6,41,41-tetraoxo-11,36-dioxa-6λ6,41λ6-dithia-17,30-diazaundecacyclo[40.2.2.22,5.27,10.237,40.112,16.117,20.122,30.131,35.019,24.023,28]hexapentaconta-1(45),2(56),3,5(55),7,9,12,14,16(52),19,21,23,25,27,31(49),32,34,37(48),38,40(47),42(46),43,53-tricosaene-18,29,50,51-tetrone is O=C1c2cc3c4c5cccc4c2C(=O)N1c1cccc(c1)Oc1ccc(cc1)S(=O)(=O)c1ccc(cc1)-c1ccc(cc1)S(=O)(=O)c1ccc(cc1)Oc1cccc(c1)N(C5=O)C3=O.

What is the InChIKey of 6,6,41,41-tetraoxo-11,36-dioxa-6λ6,41λ6-dithia-17,30-diazaundecacyclo[40.2.2.22,5.27,10.237,40.112,16.117,20.122,30.131,35.019,24.023,28]hexapentaconta-1(45),2(56),3,5(55),7,9,12,14,16(52),19,21,23,25,27,31(49),32,34,37(48),38,40(47),42(46),43,53-tricosaene-18,29,50,51-tetrone?

The InChIKey is CQXBYSUBMMFPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28N2O10S2/c53-47-42-9-3-8-41-45(42)43-28-44-46(41)50(56)52(49(44)55)32-5-2-7-36(27-32)62-34-16-24-40(25-17-34)64(59,60)38-20-12-30(13-21-38)29-10-18-37(19-11-29)63(57,58)39-22-14-33(15-23-39)61-35-6-1-4-31(26-35)51(47)48(43)54/h1-28H.

What are the key properties of 6,6,41,41-tetraoxo-11,36-dioxa-6λ6,41λ6-dithia-17,30-diazaundecacyclo[40.2.2.22,5.27,10.237,40.112,16.117,20.122,30.131,35.019,24.023,28]hexapentaconta-1(45),2(56),3,5(55),7,9,12,14,16(52),19,21,23,25,27,31(49),32,34,37(48),38,40(47),42(46),43,53-tricosaene-18,29,50,51-tetrone?

6,6,41,41-tetraoxo-11,36-dioxa-6λ6,41λ6-dithia-17,30-diazaundecacyclo[40.2.2.22,5.27,10.237,40.112,16.117,20.122,30.131,35.019,24.023,28]hexapentaconta-1(45),2(56),3,5(55),7,9,12,14,16(52),19,21,23,25,27,31(49),32,34,37(48),38,40(47),42(46),43,53-tricosaene-18,29,50,51-tetrone has a molecular weight of 880.91 g/mol, XLogP of 9.67, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6,6,41,41-tetraoxo-11,36-dioxa-6λ6,41λ6-dithia-17,30-diazaundecacyclo[40.2.2.22,5.27,10.237,40.112,16.117,20.122,30.131,35.019,24.023,28]hexapentaconta-1(45),2(56),3,5(55),7,9,12,14,16(52),19,21,23,25,27,31(49),32,34,37(48),38,40(47),42(46),43,53-tricosaene-18,29,50,51-tetrone is sourced from PubChem (CID 101269387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).