6,6,41,41-tetraoxo-11,36-dioxa-6λ6,41λ6-dithia-17,30-diazaundecacyclo[40.2.2.22,5.27,10.237,40.112,16.117,25.122,30.131,35.019,24.023,28]hexapentaconta-1(45),2(56),3,5(55),7,9,12,14,16(52),19,21,23(28),24,26,31(49),32,34,37(48),38,40(47),42(46),43,53-tricosaene-18,29,50,51-tetrone

C50H28N2O10S2 — CID 6312491

IUPAC6,6,41,41-tetraoxo-11,36-dioxa-6λ6,41λ6-dithia-17,30-diazaundecacyclo[40.2.2.22,5.27,10.237,40.112,16.117,25.122,30.131,35.019,24.023,28]hexapentaconta-1(45),2(56),3,5(55),7,9,12,14,16(52),19,21,23(28),24,26,31(49),32,34,37(48),38,40(47),42(46),43,53-tricosaene-18,29,50,51-tetrone
SMILESO=C1c2ccc3c4c5ccc(c24)C(=O)N1c1cccc(c1)Oc1ccc(cc1)S(=O)(=O)c1ccc(cc1)-c1ccc(cc1)S(=O)(=O)c1ccc(cc1)Oc1cccc(c1)N(C3=O)C5=O
InChIInChI=1S/C50H28N2O10S2/c53-47-41-23-25-43-46-44-26-24-42(45(41)46)48(54)51(47)31-3-1-5-35(27-31)61-33-11-19-39(20-12-33)63(57,58)37-15-7-29(8-16-37)30-9-17-38(18-10-30)64(59,60)40-21-13-34(14-22-40)62-36-6-2-4-32(28-36)52(49(43)55)50(44)56/h1-28H
InChIKeySAGVXFPNTLKYEJ-UHFFFAOYSA-N
MW880.91 g/mol
LogP9.67
Rot. Bonds

About 6,6,41,41-tetraoxo-11,36-dioxa-6λ6,41λ6-dithia-17,30-diazaundecacyclo[40.2.2.22,5.27,10.237,40.112,16.117,25.122,30.131,35.019,24.023,28]hexapentaconta-1(45),2(56),3,5(55),7,9,12,14,16(52),19,21,23(28),24,26,31(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[40.2.2.22,5.27,10.237,40.112,16.117,25.122,30.131,35.019,24.023,28]hexapentaconta-1(45),2(56),3,5(55),7,9,12,14,16(52),19,21,23(28),24,26,31(49),32,34,37(48),38,40(47),42(46),43,53-tricosaene-18,29,50,51-tetrone (PubChem CID 6312491) 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[40.2.2.22,5.27,10.237,40.112,16.117,25.122,30.131,35.019,24.023,28]hexapentaconta-1(45),2(56),3,5(55),7,9,12,14,16(52),19,21,23(28),24,26,31(49),32,34,37(48),38,40(47),42(46),43,53-tricosaene-18,29,50,51-tetrone.

Molecular Properties

Compound Name6,6,41,41-tetraoxo-11,36-dioxa-6λ6,41λ6-dithia-17,30-diazaundecacyclo[40.2.2.22,5.27,10.237,40.112,16.117,25.122,30.131,35.019,24.023,28]hexapentaconta-1(45),2(56),3,5(55),7,9,12,14,16(52),19,21,23(28),24,26,31(49),32,34,37(48),38,40(47),42(46),43,53-tricosaene-18,29,50,51-tetrone
PubChem CID6312491
Molecular FormulaC50H28N2O10S2
Molecular Weight880.91 g/mol
Exact Mass880.12
IUPAC Name6,6,41,41-tetraoxo-11,36-dioxa-6λ6,41λ6-dithia-17,30-diazaundecacyclo[40.2.2.22,5.27,10.237,40.112,16.117,25.122,30.131,35.019,24.023,28]hexapentaconta-1(45),2(56),3,5(55),7,9,12,14,16(52),19,21,23(28),24,26,31(49),32,34,37(48),38,40(47),42(46),43,53-tricosaene-18,29,50,51-tetrone
SMILESO=C1c2ccc3c4c5ccc(c24)C(=O)N1c1cccc(c1)Oc1ccc(cc1)S(=O)(=O)c1ccc(cc1)-c1ccc(cc1)S(=O)(=O)c1ccc(cc1)Oc1cccc(c1)N(C3=O)C5=O
InChIInChI=1S/C50H28N2O10S2/c53-47-41-23-25-43-46-44-26-24-42(45(41)46)48(54)51(47)31-3-1-5-35(27-31)61-33-11-19-39(20-12-33)63(57,58)37-15-7-29(8-16-37)30-9-17-38(18-10-30)64(59,60)40-21-13-34(14-22-40)62-36-6-2-4-32(28-36)52(49(43)55)50(44)56/h1-28H
InChIKeySAGVXFPNTLKYEJ-UHFFFAOYSA-N
XLogP9.67
TPSA161.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.91
LogP ≤ 59.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 6,6,41,41-tetraoxo-11,36-dioxa-6λ6,41λ6-dithia-17,30-diazaundecacyclo[40.2.2.22,5.27,10.237,40.112,16.117,25.122,30.131,35.019,24.023,28]hexapentaconta-1(45),2(56),3,5(55),7,9,12,14,16(52),19,21,23(28),24,26,31(49),32,34,37(48),38,40(47),42(46),43,53-tricosaene-18,29,50,51-tetrone with MolForge

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Related Compounds

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6,13-Bis[3-[4-[4-[4-[4-[3-[5,7,12,14-tetraoxo-13-[3-(trifluoromethyl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenoxy]phenyl]sulfonylphenyl]phenyl]sulfonylphenoxy]phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
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CID 139120140
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Frequently Asked Questions

What is the IUPAC name of 6,6,41,41-tetraoxo-11,36-dioxa-6λ6,41λ6-dithia-17,30-diazaundecacyclo[40.2.2.22,5.27,10.237,40.112,16.117,25.122,30.131,35.019,24.023,28]hexapentaconta-1(45),2(56),3,5(55),7,9,12,14,16(52),19,21,23(28),24,26,31(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[40.2.2.22,5.27,10.237,40.112,16.117,25.122,30.131,35.019,24.023,28]hexapentaconta-1(45),2(56),3,5(55),7,9,12,14,16(52),19,21,23(28),24,26,31(49),32,34,37(48),38,40(47),42(46),43,53-tricosaene-18,29,50,51-tetrone (CID 6312491) is 6,6,41,41-tetraoxo-11,36-dioxa-6λ6,41λ6-dithia-17,30-diazaundecacyclo[40.2.2.22,5.27,10.237,40.112,16.117,25.122,30.131,35.019,24.023,28]hexapentaconta-1(45),2(56),3,5(55),7,9,12,14,16(52),19,21,23(28),24,26,31(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[40.2.2.22,5.27,10.237,40.112,16.117,25.122,30.131,35.019,24.023,28]hexapentaconta-1(45),2(56),3,5(55),7,9,12,14,16(52),19,21,23(28),24,26,31(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[40.2.2.22,5.27,10.237,40.112,16.117,25.122,30.131,35.019,24.023,28]hexapentaconta-1(45),2(56),3,5(55),7,9,12,14,16(52),19,21,23(28),24,26,31(49),32,34,37(48),38,40(47),42(46),43,53-tricosaene-18,29,50,51-tetrone is O=C1c2ccc3c4c5ccc(c24)C(=O)N1c1cccc(c1)Oc1ccc(cc1)S(=O)(=O)c1ccc(cc1)-c1ccc(cc1)S(=O)(=O)c1ccc(cc1)Oc1cccc(c1)N(C3=O)C5=O.
What is the InChIKey of 6,6,41,41-tetraoxo-11,36-dioxa-6λ6,41λ6-dithia-17,30-diazaundecacyclo[40.2.2.22,5.27,10.237,40.112,16.117,25.122,30.131,35.019,24.023,28]hexapentaconta-1(45),2(56),3,5(55),7,9,12,14,16(52),19,21,23(28),24,26,31(49),32,34,37(48),38,40(47),42(46),43,53-tricosaene-18,29,50,51-tetrone?
The InChIKey is SAGVXFPNTLKYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28N2O10S2/c53-47-41-23-25-43-46-44-26-24-42(45(41)46)48(54)51(47)31-3-1-5-35(27-31)61-33-11-19-39(20-12-33)63(57,58)37-15-7-29(8-16-37)30-9-17-38(18-10-30)64(59,60)40-21-13-34(14-22-40)62-36-6-2-4-32(28-36)52(49(43)55)50(44)56/h1-28H.
What are the key properties of 6,6,41,41-tetraoxo-11,36-dioxa-6λ6,41λ6-dithia-17,30-diazaundecacyclo[40.2.2.22,5.27,10.237,40.112,16.117,25.122,30.131,35.019,24.023,28]hexapentaconta-1(45),2(56),3,5(55),7,9,12,14,16(52),19,21,23(28),24,26,31(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[40.2.2.22,5.27,10.237,40.112,16.117,25.122,30.131,35.019,24.023,28]hexapentaconta-1(45),2(56),3,5(55),7,9,12,14,16(52),19,21,23(28),24,26,31(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[40.2.2.22,5.27,10.237,40.112,16.117,25.122,30.131,35.019,24.023,28]hexapentaconta-1(45),2(56),3,5(55),7,9,12,14,16(52),19,21,23(28),24,26,31(49),32,34,37(48),38,40(47),42(46),43,53-tricosaene-18,29,50,51-tetrone is sourced from PubChem (CID 6312491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).