18-(15-oxo-3,22-dithia-14,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4(9),5,7,11,16,18,20,23-decaen-6-yl)-3,24-dithia-15,22-diazahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(13),2(10),4,6,8,11,16(21),17,19,22-decaen-14-one

C40H18N4O2S4 — CID 166781928

IUPAC18-(15-oxo-3,22-dithia-14,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4(9),5,7,11,16,18,20,23-decaen-6-yl)-3,24-dithia-15,22-diazahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(13),2(10),4,6,8,11,16(21),17,19,22-decaen-14-one
SMILESO=c1c2ccc3c4ccccc4sc3c2sc2nc3ccc(-c4ccc5c(c4)sc4c5ccc5c4nc4sc6ccccc6c(=O)n45)cc3n12
InChIInChI=1S/C40H18N4O2S4/c45-37-25-6-2-4-8-31(25)49-40-42-33-28(43(37)40)16-14-23-22-11-9-20(18-32(22)48-34(23)33)19-10-15-27-29(17-19)44-38(46)26-13-12-24-21-5-1-3-7-30(21)47-35(24)36(26)50-39(44)41-27/h1-18H
InChIKeyXORZGCLYGPCNNA-UHFFFAOYSA-N
MW714.88 g/mol
LogP10.84
Rot. Bonds1

About 18-(15-oxo-3,22-dithia-14,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4(9),5,7,11,16,18,20,23-decaen-6-yl)-3,24-dithia-15,22-diazahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(13),2(10),4,6,8,11,16(21),17,19,22-decaen-14-one

18-(15-oxo-3,22-dithia-14,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4(9),5,7,11,16,18,20,23-decaen-6-yl)-3,24-dithia-15,22-diazahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(13),2(10),4,6,8,11,16(21),17,19,22-decaen-14-one (PubChem CID 166781928) has the molecular formula C40H18N4O2S4 and a molecular weight of 714.88 g/mol. Its IUPAC name is 18-(15-oxo-3,22-dithia-14,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4(9),5,7,11,16,18,20,23-decaen-6-yl)-3,24-dithia-15,22-diazahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(13),2(10),4,6,8,11,16(21),17,19,22-decaen-14-one.

Molecular Properties

Compound Name18-(15-oxo-3,22-dithia-14,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4(9),5,7,11,16,18,20,23-decaen-6-yl)-3,24-dithia-15,22-diazahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(13),2(10),4,6,8,11,16(21),17,19,22-decaen-14-one
PubChem CID166781928
Molecular FormulaC40H18N4O2S4
Molecular Weight714.88 g/mol
Exact Mass714.03
IUPAC Name18-(15-oxo-3,22-dithia-14,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4(9),5,7,11,16,18,20,23-decaen-6-yl)-3,24-dithia-15,22-diazahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(13),2(10),4,6,8,11,16(21),17,19,22-decaen-14-one
SMILESO=c1c2ccc3c4ccccc4sc3c2sc2nc3ccc(-c4ccc5c(c4)sc4c5ccc5c4nc4sc6ccccc6c(=O)n45)cc3n12
InChIInChI=1S/C40H18N4O2S4/c45-37-25-6-2-4-8-31(25)49-40-42-33-28(43(37)40)16-14-23-22-11-9-20(18-32(22)48-34(23)33)19-10-15-27-29(17-19)44-38(46)26-13-12-24-21-5-1-3-7-30(21)47-35(24)36(26)50-39(44)41-27/h1-18H
InChIKeyXORZGCLYGPCNNA-UHFFFAOYSA-N
XLogP10.84
TPSA68.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.88
LogP ≤ 510.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 18-(15-oxo-3,22-dithia-14,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4(9),5,7,11,16,18,20,23-decaen-6-yl)-3,24-dithia-15,22-diazahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(13),2(10),4,6,8,11,16(21),17,19,22-decaen-14-one with MolForge

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Related Compounds

10,16-dithia-2,12-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),4,6,8,11,14,17,19,21,23-decaen-3-one
CID 156870697
3-dibenzofuran-2-ylbenzimidazolo[2,1-b][1,3]benzothiazin-12-one
CID 162723051
9-[6-(3-triphenylen-2-ylphenyl)-9H-fluoren-4-yl]benzimidazolo[2,1-b][1,3]benzothiazin-12-one
CID 162723206
3-chlorobenzimidazolo[2,1-b][1,3]benzothiazin-12-one
CID 162723176
8-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenylbenzimidazolo[2,1-b][1,3]benzothiazin-12-one;propane
CID 162723089
3-triphenylen-2-yl-22-thia-3,14,24-triazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,16,18,20,23-decaen-15-one
CID 168742092
6-(3,5-diphenylphenyl)-12-oxa-16-thia-3,10-diazahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(13),4(9),5,7,10,14,17,19,21,23-decaen-2-one
CID 168742049
3-phenyl-16-thia-3,14,24-triazahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,17,19,21-decaen-23-one
CID 156870576
bis[3-(benzimidazolo[2,1-b][1,3]benzothiazol-9-yl)phenyl]-diphenylsilane
CID 153462934
2-(3-phenyl-N-triphenylen-2-ylanilino)-[1,3]benzothiazolo[2,3-b]quinazolin-12-one
CID 163395008
2-(3,5-dimethoxyphenyl)-[1,3]benzothiazolo[2,3-b]quinazolin-12-one
CID 163394930
8-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-[1,3]benzothiazolo[2,3-b]quinazolin-12-one
CID 163394931

Frequently Asked Questions

What is the IUPAC name of 18-(15-oxo-3,22-dithia-14,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4(9),5,7,11,16,18,20,23-decaen-6-yl)-3,24-dithia-15,22-diazahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(13),2(10),4,6,8,11,16(21),17,19,22-decaen-14-one?
The IUPAC name of 18-(15-oxo-3,22-dithia-14,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4(9),5,7,11,16,18,20,23-decaen-6-yl)-3,24-dithia-15,22-diazahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(13),2(10),4,6,8,11,16(21),17,19,22-decaen-14-one (CID 166781928) is 18-(15-oxo-3,22-dithia-14,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4(9),5,7,11,16,18,20,23-decaen-6-yl)-3,24-dithia-15,22-diazahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(13),2(10),4,6,8,11,16(21),17,19,22-decaen-14-one.
What is the SMILES notation for 18-(15-oxo-3,22-dithia-14,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4(9),5,7,11,16,18,20,23-decaen-6-yl)-3,24-dithia-15,22-diazahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(13),2(10),4,6,8,11,16(21),17,19,22-decaen-14-one?
The canonical SMILES for 18-(15-oxo-3,22-dithia-14,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4(9),5,7,11,16,18,20,23-decaen-6-yl)-3,24-dithia-15,22-diazahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(13),2(10),4,6,8,11,16(21),17,19,22-decaen-14-one is O=c1c2ccc3c4ccccc4sc3c2sc2nc3ccc(-c4ccc5c(c4)sc4c5ccc5c4nc4sc6ccccc6c(=O)n45)cc3n12.
What is the InChIKey of 18-(15-oxo-3,22-dithia-14,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4(9),5,7,11,16,18,20,23-decaen-6-yl)-3,24-dithia-15,22-diazahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(13),2(10),4,6,8,11,16(21),17,19,22-decaen-14-one?
The InChIKey is XORZGCLYGPCNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H18N4O2S4/c45-37-25-6-2-4-8-31(25)49-40-42-33-28(43(37)40)16-14-23-22-11-9-20(18-32(22)48-34(23)33)19-10-15-27-29(17-19)44-38(46)26-13-12-24-21-5-1-3-7-30(21)47-35(24)36(26)50-39(44)41-27/h1-18H.
What are the key properties of 18-(15-oxo-3,22-dithia-14,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4(9),5,7,11,16,18,20,23-decaen-6-yl)-3,24-dithia-15,22-diazahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(13),2(10),4,6,8,11,16(21),17,19,22-decaen-14-one?
18-(15-oxo-3,22-dithia-14,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4(9),5,7,11,16,18,20,23-decaen-6-yl)-3,24-dithia-15,22-diazahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(13),2(10),4,6,8,11,16(21),17,19,22-decaen-14-one has a molecular weight of 714.88 g/mol, XLogP of 10.84, 1 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(15-oxo-3,22-dithia-14,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4(9),5,7,11,16,18,20,23-decaen-6-yl)-3,24-dithia-15,22-diazahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(13),2(10),4,6,8,11,16(21),17,19,22-decaen-14-one is sourced from PubChem (CID 166781928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).