27-dibenzothiophen-4-yl-10,16,23-trithia-27,44-diaza-28-boradodecacyclo[26.16.1.129,33.03,11.04,9.012,45.013,26.015,24.017,22.034,43.037,42.044,46]hexatetraconta-1(45),2,4,6,8,11,13,15(24),17,19,21,25,29(46),30,32,34(43),35,37,39,41-icosaene

C52H27BN2S4 — CID 174127731

About 27-dibenzothiophen-4-yl-10,16,23-trithia-27,44-diaza-28-boradodecacyclo[26.16.1.129,33.03,11.04,9.012,45.013,26.015,24.017,22.034,43.037,42.044,46]hexatetraconta-1(45),2,4,6,8,11,13,15(24),17,19,21,25,29(46),30,32,34(43),35,37,39,41-icosaene

27-dibenzothiophen-4-yl-10,16,23-trithia-27,44-diaza-28-boradodecacyclo[26.16.1.129,33.03,11.04,9.012,45.013,26.015,24.017,22.034,43.037,42.044,46]hexatetraconta-1(45),2,4,6,8,11,13,15(24),17,19,21,25,29(46),30,32,34(43),35,37,39,41-icosaene (PubChem CID 174127731) has the molecular formula C52H27BN2S4 and a molecular weight of 818.88 g/mol. Its IUPAC name is 27-dibenzothiophen-4-yl-10,16,23-trithia-27,44-diaza-28-boradodecacyclo[26.16.1.129,33.03,11.04,9.012,45.013,26.015,24.017,22.034,43.037,42.044,46]hexatetraconta-1(45),2,4,6,8,11,13,15(24),17,19,21,25,29(46),30,32,34(43),35,37,39,41-icosaene.

Molecular Properties

• Compound Name: 27-dibenzothiophen-4-yl-10,16,23-trithia-27,44-diaza-28-boradodecacyclo[26.16.1.129,33.03,11.04,9.012,45.013,26.015,24.017,22.034,43.037,42.044,46]hexatetraconta-1(45),2,4,6,8,11,13,15(24),17,19,21,25,29(46),30,32,34(43),35,37,39,41-icosaene
• PubChem CID: 174127731
• Molecular Formula: C52H27BN2S4
• Molecular Weight: 818.88 g/mol
• Exact Mass: 818.12
• IUPAC Name: 27-dibenzothiophen-4-yl-10,16,23-trithia-27,44-diaza-28-boradodecacyclo[26.16.1.129,33.03,11.04,9.012,45.013,26.015,24.017,22.034,43.037,42.044,46]hexatetraconta-1(45),2,4,6,8,11,13,15(24),17,19,21,25,29(46),30,32,34(43),35,37,39,41-icosaene
• SMILES: c1ccc2c(c1)Sc1cc3c(cc1S2)N(c1cccc2c1sc1ccccc12)B1c2c(cc4c(sc5ccccc54)c2-3)-n2c3c1cccc3c1ccc3ccccc3c12
• InChI: InChI=1S/C52H27BN2S4/c1-2-12-29-28(11-1)23-24-33-32-15-9-17-37-50(32)54(49(29)33)40-25-35-31-14-4-6-20-42(31)59-52(35)47-36-26-45-46(57-44-22-8-7-21-43(44)56-45)27-39(36)55(53(37)48(40)47)38-18-10-16-34-30-13-3-5-19-41(30)58-51(34)38/h1-27H
• InChIKey: WXDVEPNSGPXUIT-UHFFFAOYSA-N
• XLogP: 14.53
• TPSA: 8.17 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.88
LogP ≤ 5	14.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 27-dibenzothiophen-4-yl-10,16,23-trithia-27,44-diaza-28-boradodecacyclo[26.16.1.129,33.03,11.04,9.012,45.013,26.015,24.017,22.034,43.037,42.044,46]hexatetraconta-1(45),2,4,6,8,11,13,15(24),17,19,21,25,29(46),30,32,34(43),35,37,39,41-icosaene?

The IUPAC name of 27-dibenzothiophen-4-yl-10,16,23-trithia-27,44-diaza-28-boradodecacyclo[26.16.1.129,33.03,11.04,9.012,45.013,26.015,24.017,22.034,43.037,42.044,46]hexatetraconta-1(45),2,4,6,8,11,13,15(24),17,19,21,25,29(46),30,32,34(43),35,37,39,41-icosaene (CID 174127731) is 27-dibenzothiophen-4-yl-10,16,23-trithia-27,44-diaza-28-boradodecacyclo[26.16.1.129,33.03,11.04,9.012,45.013,26.015,24.017,22.034,43.037,42.044,46]hexatetraconta-1(45),2,4,6,8,11,13,15(24),17,19,21,25,29(46),30,32,34(43),35,37,39,41-icosaene.

What is the SMILES notation for 27-dibenzothiophen-4-yl-10,16,23-trithia-27,44-diaza-28-boradodecacyclo[26.16.1.129,33.03,11.04,9.012,45.013,26.015,24.017,22.034,43.037,42.044,46]hexatetraconta-1(45),2,4,6,8,11,13,15(24),17,19,21,25,29(46),30,32,34(43),35,37,39,41-icosaene?

The canonical SMILES for 27-dibenzothiophen-4-yl-10,16,23-trithia-27,44-diaza-28-boradodecacyclo[26.16.1.129,33.03,11.04,9.012,45.013,26.015,24.017,22.034,43.037,42.044,46]hexatetraconta-1(45),2,4,6,8,11,13,15(24),17,19,21,25,29(46),30,32,34(43),35,37,39,41-icosaene is c1ccc2c(c1)Sc1cc3c(cc1S2)N(c1cccc2c1sc1ccccc12)B1c2c(cc4c(sc5ccccc54)c2-3)-n2c3c1cccc3c1ccc3ccccc3c12.

What is the InChIKey of 27-dibenzothiophen-4-yl-10,16,23-trithia-27,44-diaza-28-boradodecacyclo[26.16.1.129,33.03,11.04,9.012,45.013,26.015,24.017,22.034,43.037,42.044,46]hexatetraconta-1(45),2,4,6,8,11,13,15(24),17,19,21,25,29(46),30,32,34(43),35,37,39,41-icosaene?

The InChIKey is WXDVEPNSGPXUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H27BN2S4/c1-2-12-29-28(11-1)23-24-33-32-15-9-17-37-50(32)54(49(29)33)40-25-35-31-14-4-6-20-42(31)59-52(35)47-36-26-45-46(57-44-22-8-7-21-43(44)56-45)27-39(36)55(53(37)48(40)47)38-18-10-16-34-30-13-3-5-19-41(30)58-51(34)38/h1-27H.

What are the key properties of 27-dibenzothiophen-4-yl-10,16,23-trithia-27,44-diaza-28-boradodecacyclo[26.16.1.129,33.03,11.04,9.012,45.013,26.015,24.017,22.034,43.037,42.044,46]hexatetraconta-1(45),2,4,6,8,11,13,15(24),17,19,21,25,29(46),30,32,34(43),35,37,39,41-icosaene?

27-dibenzothiophen-4-yl-10,16,23-trithia-27,44-diaza-28-boradodecacyclo[26.16.1.129,33.03,11.04,9.012,45.013,26.015,24.017,22.034,43.037,42.044,46]hexatetraconta-1(45),2,4,6,8,11,13,15(24),17,19,21,25,29(46),30,32,34(43),35,37,39,41-icosaene has a molecular weight of 818.88 g/mol, XLogP of 14.53, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 27-dibenzothiophen-4-yl-10,16,23-trithia-27,44-diaza-28-boradodecacyclo[26.16.1.129,33.03,11.04,9.012,45.013,26.015,24.017,22.034,43.037,42.044,46]hexatetraconta-1(45),2,4,6,8,11,13,15(24),17,19,21,25,29(46),30,32,34(43),35,37,39,41-icosaene is sourced from PubChem (CID 174127731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).