2,2,19,19-tetraoxo-2λ6,19λ6-dithia-3,18,26,41-tetrazatricyclo[41.3.1.120,24]octatetraconta-1(46),20,22,24(48),43(47),44-hexaene-25,42-dione

C42H68N4O6S2 — CID 101009266

IUPAC2,2,19,19-tetraoxo-2λ6,19λ6-dithia-3,18,26,41-tetrazatricyclo[41.3.1.120,24]octatetraconta-1(46),20,22,24(48),43(47),44-hexaene-25,42-dione
SMILESO=C1NCCCCCCCCCCCCCCNC(=O)c2cccc(c2)S(=O)(=O)NCCCCCCCCCCCCCCNS(=O)(=O)c2cccc1c2
InChIInChI=1S/C42H68N4O6S2/c47-41-37-27-25-29-39(35-37)53(49,50)45-33-23-19-15-11-7-3-4-8-12-16-20-24-34-46-54(51,52)40-30-26-28-38(36-40)42(48)44-32-22-18-14-10-6-2-1-5-9-13-17-21-31-43-41/h25-30,35-36,45-46H,1-24,31-34H2,(H,43,47)(H,44,48)
InChIKeyJXLAYPDZJPONGH-UHFFFAOYSA-N
MW789.16 g/mol
LogP8.78
Rot. Bonds

About 2,2,19,19-tetraoxo-2λ6,19λ6-dithia-3,18,26,41-tetrazatricyclo[41.3.1.120,24]octatetraconta-1(46),20,22,24(48),43(47),44-hexaene-25,42-dione

2,2,19,19-tetraoxo-2λ6,19λ6-dithia-3,18,26,41-tetrazatricyclo[41.3.1.120,24]octatetraconta-1(46),20,22,24(48),43(47),44-hexaene-25,42-dione (PubChem CID 101009266) has the molecular formula C42H68N4O6S2 and a molecular weight of 789.16 g/mol. Its IUPAC name is 2,2,19,19-tetraoxo-2λ6,19λ6-dithia-3,18,26,41-tetrazatricyclo[41.3.1.120,24]octatetraconta-1(46),20,22,24(48),43(47),44-hexaene-25,42-dione.

Molecular Properties

Compound Name2,2,19,19-tetraoxo-2λ6,19λ6-dithia-3,18,26,41-tetrazatricyclo[41.3.1.120,24]octatetraconta-1(46),20,22,24(48),43(47),44-hexaene-25,42-dione
PubChem CID101009266
Molecular FormulaC42H68N4O6S2
Molecular Weight789.16 g/mol
Exact Mass788.46
IUPAC Name2,2,19,19-tetraoxo-2λ6,19λ6-dithia-3,18,26,41-tetrazatricyclo[41.3.1.120,24]octatetraconta-1(46),20,22,24(48),43(47),44-hexaene-25,42-dione
SMILESO=C1NCCCCCCCCCCCCCCNC(=O)c2cccc(c2)S(=O)(=O)NCCCCCCCCCCCCCCNS(=O)(=O)c2cccc1c2
InChIInChI=1S/C42H68N4O6S2/c47-41-37-27-25-29-39(35-37)53(49,50)45-33-23-19-15-11-7-3-4-8-12-16-20-24-34-46-54(51,52)40-30-26-28-38(36-40)42(48)44-32-22-18-14-10-6-2-1-5-9-13-17-21-31-43-41/h25-30,35-36,45-46H,1-24,31-34H2,(H,43,47)(H,44,48)
InChIKeyJXLAYPDZJPONGH-UHFFFAOYSA-N
XLogP8.78
TPSA150.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.16
LogP ≤ 58.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2,2,19,19-tetraoxo-2λ6,19λ6-dithia-3,18,26,41-tetrazatricyclo[41.3.1.120,24]octatetraconta-1(46),20,22,24(48),43(47),44-hexaene-25,42-dione with MolForge

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Related Compounds

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CID 143643331
2,9-diazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene-4,10-dione
CID 23394425
6,7,21,22-tetrathia-3,10,18,25-tetrazatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaene-2,11,17,26-tetrone
CID 101208249
1-[4-(14,14-dioxo-14lambda6-thia-2,4,8,13,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaen-6-yl)phenyl]ethanone
CID 11655042
3-azabicyclo[3.3.1]nona-1(9),5,7-triene-2,4-dione
CID 18926764
6-[4-(methoxymethyl)phenyl]-14λ6-thia-2,4,8,13,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaene 14,14-dioxide
CID 11690715
6-(2,6-dimethylphenyl)-9-(2-methylpropyl)-2,2-dioxo-2λ6-thia-3,5,9,12,19-pentazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
CID 163242653
(10S)-6-(2,6-dimethylphenyl)-10-methyl-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
CID 163243493
16-methyl-8,14,19,21,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18-heptaen-7-one
CID 137121352
N-[2-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)ethyl]-2,3-difluorobenzenesulfonamide
CID 71034002
6-[2-(4-methoxyphenyl)ethyl]-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide
CID 58677980
5-(2,6-dimethylphenyl)-9,9-dioxo-2-oxa-9λ6-thia-6,8,16,24-tetrazatetracyclo[16.3.1.13,7.110,14]tetracosa-1(21),3(24),4,6,10,12,14(23),18(22),19-nonaen-15-one
CID 170409713

Frequently Asked Questions

What is the IUPAC name of 2,2,19,19-tetraoxo-2λ6,19λ6-dithia-3,18,26,41-tetrazatricyclo[41.3.1.120,24]octatetraconta-1(46),20,22,24(48),43(47),44-hexaene-25,42-dione?
The IUPAC name of 2,2,19,19-tetraoxo-2λ6,19λ6-dithia-3,18,26,41-tetrazatricyclo[41.3.1.120,24]octatetraconta-1(46),20,22,24(48),43(47),44-hexaene-25,42-dione (CID 101009266) is 2,2,19,19-tetraoxo-2λ6,19λ6-dithia-3,18,26,41-tetrazatricyclo[41.3.1.120,24]octatetraconta-1(46),20,22,24(48),43(47),44-hexaene-25,42-dione.
What is the SMILES notation for 2,2,19,19-tetraoxo-2λ6,19λ6-dithia-3,18,26,41-tetrazatricyclo[41.3.1.120,24]octatetraconta-1(46),20,22,24(48),43(47),44-hexaene-25,42-dione?
The canonical SMILES for 2,2,19,19-tetraoxo-2λ6,19λ6-dithia-3,18,26,41-tetrazatricyclo[41.3.1.120,24]octatetraconta-1(46),20,22,24(48),43(47),44-hexaene-25,42-dione is O=C1NCCCCCCCCCCCCCCNC(=O)c2cccc(c2)S(=O)(=O)NCCCCCCCCCCCCCCNS(=O)(=O)c2cccc1c2.
What is the InChIKey of 2,2,19,19-tetraoxo-2λ6,19λ6-dithia-3,18,26,41-tetrazatricyclo[41.3.1.120,24]octatetraconta-1(46),20,22,24(48),43(47),44-hexaene-25,42-dione?
The InChIKey is JXLAYPDZJPONGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H68N4O6S2/c47-41-37-27-25-29-39(35-37)53(49,50)45-33-23-19-15-11-7-3-4-8-12-16-20-24-34-46-54(51,52)40-30-26-28-38(36-40)42(48)44-32-22-18-14-10-6-2-1-5-9-13-17-21-31-43-41/h25-30,35-36,45-46H,1-24,31-34H2,(H,43,47)(H,44,48).
What are the key properties of 2,2,19,19-tetraoxo-2λ6,19λ6-dithia-3,18,26,41-tetrazatricyclo[41.3.1.120,24]octatetraconta-1(46),20,22,24(48),43(47),44-hexaene-25,42-dione?
2,2,19,19-tetraoxo-2λ6,19λ6-dithia-3,18,26,41-tetrazatricyclo[41.3.1.120,24]octatetraconta-1(46),20,22,24(48),43(47),44-hexaene-25,42-dione has a molecular weight of 789.16 g/mol, XLogP of 8.78, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,19,19-tetraoxo-2λ6,19λ6-dithia-3,18,26,41-tetrazatricyclo[41.3.1.120,24]octatetraconta-1(46),20,22,24(48),43(47),44-hexaene-25,42-dione is sourced from PubChem (CID 101009266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).