5,23,28,46-tetrathia-3,26-diaza-16,39-diboradodecacyclo[25.19.1.14,16.02,25.06,15.09,14.017,22.029,38.032,37.039,47.040,45.024,48]octatetraconta-1(47),2(25),3,6(15),7,9,11,13,17,19,21,24(48),26,29(38),30,32,34,36,40,42,44-henicosaene

C40H20B2N2S4 — CID 176787303

IUPAC5,23,28,46-tetrathia-3,26-diaza-16,39-diboradodecacyclo[25.19.1.14,16.02,25.06,15.09,14.017,22.029,38.032,37.039,47.040,45.024,48]octatetraconta-1(47),2(25),3,6(15),7,9,11,13,17,19,21,24(48),26,29(38),30,32,34,36,40,42,44-henicosaene
SMILESc1ccc2c(c1)Sc1c3c(nc4c5c6c(nc14)Sc1ccc4ccccc4c1B6c1ccccc1S5)Sc1ccc4ccccc4c1B23
InChIInChI=1S/C40H20B2N2S4/c1-3-11-23-21(9-1)17-19-29-31(23)41-25-13-5-7-15-27(25)45-37-33(41)39(47-29)43-36-35(37)44-40-34-38(36)46-28-16-8-6-14-26(28)42(34)32-24-12-4-2-10-22(24)18-20-30(32)48-40/h1-20H
InChIKeyQQWHOHMJWQAUNC-UHFFFAOYSA-N
MW678.51 g/mol
LogP6.83
Rot. Bonds

About 5,23,28,46-tetrathia-3,26-diaza-16,39-diboradodecacyclo[25.19.1.14,16.02,25.06,15.09,14.017,22.029,38.032,37.039,47.040,45.024,48]octatetraconta-1(47),2(25),3,6(15),7,9,11,13,17,19,21,24(48),26,29(38),30,32,34,36,40,42,44-henicosaene

5,23,28,46-tetrathia-3,26-diaza-16,39-diboradodecacyclo[25.19.1.14,16.02,25.06,15.09,14.017,22.029,38.032,37.039,47.040,45.024,48]octatetraconta-1(47),2(25),3,6(15),7,9,11,13,17,19,21,24(48),26,29(38),30,32,34,36,40,42,44-henicosaene (PubChem CID 176787303) has the molecular formula C40H20B2N2S4 and a molecular weight of 678.51 g/mol. Its IUPAC name is 5,23,28,46-tetrathia-3,26-diaza-16,39-diboradodecacyclo[25.19.1.14,16.02,25.06,15.09,14.017,22.029,38.032,37.039,47.040,45.024,48]octatetraconta-1(47),2(25),3,6(15),7,9,11,13,17,19,21,24(48),26,29(38),30,32,34,36,40,42,44-henicosaene.

Molecular Properties

Compound Name5,23,28,46-tetrathia-3,26-diaza-16,39-diboradodecacyclo[25.19.1.14,16.02,25.06,15.09,14.017,22.029,38.032,37.039,47.040,45.024,48]octatetraconta-1(47),2(25),3,6(15),7,9,11,13,17,19,21,24(48),26,29(38),30,32,34,36,40,42,44-henicosaene
PubChem CID176787303
Molecular FormulaC40H20B2N2S4
Molecular Weight678.51 g/mol
Exact Mass678.07
IUPAC Name5,23,28,46-tetrathia-3,26-diaza-16,39-diboradodecacyclo[25.19.1.14,16.02,25.06,15.09,14.017,22.029,38.032,37.039,47.040,45.024,48]octatetraconta-1(47),2(25),3,6(15),7,9,11,13,17,19,21,24(48),26,29(38),30,32,34,36,40,42,44-henicosaene
SMILESc1ccc2c(c1)Sc1c3c(nc4c5c6c(nc14)Sc1ccc4ccccc4c1B6c1ccccc1S5)Sc1ccc4ccccc4c1B23
InChIInChI=1S/C40H20B2N2S4/c1-3-11-23-21(9-1)17-19-29-31(23)41-25-13-5-7-15-27(25)45-37-33(41)39(47-29)43-36-35(37)44-40-34-38(36)46-28-16-8-6-14-26(28)42(34)32-24-12-4-2-10-22(24)18-20-30(32)48-40/h1-20H
InChIKeyQQWHOHMJWQAUNC-UHFFFAOYSA-N
XLogP6.83
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.51
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5,23,28,46-tetrathia-3,26-diaza-16,39-diboradodecacyclo[25.19.1.14,16.02,25.06,15.09,14.017,22.029,38.032,37.039,47.040,45.024,48]octatetraconta-1(47),2(25),3,6(15),7,9,11,13,17,19,21,24(48),26,29(38),30,32,34,36,40,42,44-henicosaene with MolForge

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Related Compounds

9,15,28,34-tetraethynyl-5,19,24,38-tetrathia-3,22-diaza-12,31-diboradecacyclo[21.15.1.14,12.02,21.06,11.013,18.025,30.031,39.032,37.020,40]tetraconta-1(39),2(21),3,6(11),7,9,13(18),14,16,20(40),22,25(30),26,28,32(37),33,35-heptadecaene
CID 176787234
13-thia-2-boranonacyclo[17.15.1.12,14.03,12.06,11.021,30.022,27.031,35.018,36]hexatriaconta-1(35),3(12),4,6,8,10,14,16,18(36),19,21(30),22,24,26,28,31,33-heptadecaene
CID 163649112
10,15-diphenyl-3,22-dithia-10,15-diborapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2(11),4,6,8,12,16,18,20-nonaene
CID 166016057
16,24-ditert-butyl-39-methyl-2,34-dithia-20-aza-13,27-diboraundecacyclo[33.3.1.03,12.04,9.013,38.014,19.018,22.020,37.021,26.027,36.028,33]nonatriaconta-1(38),3(12),4,6,8,10,14,16,18,21,23,25,28,30,32,35(39),36-heptadecaene
CID 170937863
2,13-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 9184
pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 160736098
11-[10-(2,6-dimethylphenyl)benzo[b][1,4]benzothiaborinin-3-yl]benzo[a]carbazole
CID 169073505
chrysene;iron
CID 157379031
2-[3-[3-(8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]phenyl]-4,6-diphenylpyrimidine
CID 153293369
tris(naphtho[1,2-b]phenanthrene);bis(pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene)
CID 160566024
43-methyl-2-oxa-38-thia-20-aza-9,31-diboradodecacyclo[37.3.1.03,8.09,42.010,19.012,17.018,22.020,41.021,30.023,28.031,40.032,37]tritetraconta-1(43),3,5,7,10,12,14,16,18,21,23,25,27,29,32,34,36,39,41-nonadecaene
CID 170937921
phenanthrene;phosphane
CID 161431298

Frequently Asked Questions

What is the IUPAC name of 5,23,28,46-tetrathia-3,26-diaza-16,39-diboradodecacyclo[25.19.1.14,16.02,25.06,15.09,14.017,22.029,38.032,37.039,47.040,45.024,48]octatetraconta-1(47),2(25),3,6(15),7,9,11,13,17,19,21,24(48),26,29(38),30,32,34,36,40,42,44-henicosaene?
The IUPAC name of 5,23,28,46-tetrathia-3,26-diaza-16,39-diboradodecacyclo[25.19.1.14,16.02,25.06,15.09,14.017,22.029,38.032,37.039,47.040,45.024,48]octatetraconta-1(47),2(25),3,6(15),7,9,11,13,17,19,21,24(48),26,29(38),30,32,34,36,40,42,44-henicosaene (CID 176787303) is 5,23,28,46-tetrathia-3,26-diaza-16,39-diboradodecacyclo[25.19.1.14,16.02,25.06,15.09,14.017,22.029,38.032,37.039,47.040,45.024,48]octatetraconta-1(47),2(25),3,6(15),7,9,11,13,17,19,21,24(48),26,29(38),30,32,34,36,40,42,44-henicosaene.
What is the SMILES notation for 5,23,28,46-tetrathia-3,26-diaza-16,39-diboradodecacyclo[25.19.1.14,16.02,25.06,15.09,14.017,22.029,38.032,37.039,47.040,45.024,48]octatetraconta-1(47),2(25),3,6(15),7,9,11,13,17,19,21,24(48),26,29(38),30,32,34,36,40,42,44-henicosaene?
The canonical SMILES for 5,23,28,46-tetrathia-3,26-diaza-16,39-diboradodecacyclo[25.19.1.14,16.02,25.06,15.09,14.017,22.029,38.032,37.039,47.040,45.024,48]octatetraconta-1(47),2(25),3,6(15),7,9,11,13,17,19,21,24(48),26,29(38),30,32,34,36,40,42,44-henicosaene is c1ccc2c(c1)Sc1c3c(nc4c5c6c(nc14)Sc1ccc4ccccc4c1B6c1ccccc1S5)Sc1ccc4ccccc4c1B23.
What is the InChIKey of 5,23,28,46-tetrathia-3,26-diaza-16,39-diboradodecacyclo[25.19.1.14,16.02,25.06,15.09,14.017,22.029,38.032,37.039,47.040,45.024,48]octatetraconta-1(47),2(25),3,6(15),7,9,11,13,17,19,21,24(48),26,29(38),30,32,34,36,40,42,44-henicosaene?
The InChIKey is QQWHOHMJWQAUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H20B2N2S4/c1-3-11-23-21(9-1)17-19-29-31(23)41-25-13-5-7-15-27(25)45-37-33(41)39(47-29)43-36-35(37)44-40-34-38(36)46-28-16-8-6-14-26(28)42(34)32-24-12-4-2-10-22(24)18-20-30(32)48-40/h1-20H.
What are the key properties of 5,23,28,46-tetrathia-3,26-diaza-16,39-diboradodecacyclo[25.19.1.14,16.02,25.06,15.09,14.017,22.029,38.032,37.039,47.040,45.024,48]octatetraconta-1(47),2(25),3,6(15),7,9,11,13,17,19,21,24(48),26,29(38),30,32,34,36,40,42,44-henicosaene?
5,23,28,46-tetrathia-3,26-diaza-16,39-diboradodecacyclo[25.19.1.14,16.02,25.06,15.09,14.017,22.029,38.032,37.039,47.040,45.024,48]octatetraconta-1(47),2(25),3,6(15),7,9,11,13,17,19,21,24(48),26,29(38),30,32,34,36,40,42,44-henicosaene has a molecular weight of 678.51 g/mol, XLogP of 6.83, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,23,28,46-tetrathia-3,26-diaza-16,39-diboradodecacyclo[25.19.1.14,16.02,25.06,15.09,14.017,22.029,38.032,37.039,47.040,45.024,48]octatetraconta-1(47),2(25),3,6(15),7,9,11,13,17,19,21,24(48),26,29(38),30,32,34,36,40,42,44-henicosaene is sourced from PubChem (CID 176787303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).