23-dibenzothiophen-4-yl-12-thia-23-aza-24-boraundecacyclo[22.18.1.125,29.02,7.09,43.010,22.011,19.013,18.030,39.033,38.041,44]tetratetraconta-1(43),2,4,6,8,10(22),11(19),13,15,17,20,25(44),26,28,30(39),31,33,35,37,41-icosaene

C53H30BNS2 — CID 174016159

About 23-dibenzothiophen-4-yl-12-thia-23-aza-24-boraundecacyclo[22.18.1.125,29.02,7.09,43.010,22.011,19.013,18.030,39.033,38.041,44]tetratetraconta-1(43),2,4,6,8,10(22),11(19),13,15,17,20,25(44),26,28,30(39),31,33,35,37,41-icosaene

23-dibenzothiophen-4-yl-12-thia-23-aza-24-boraundecacyclo[22.18.1.125,29.02,7.09,43.010,22.011,19.013,18.030,39.033,38.041,44]tetratetraconta-1(43),2,4,6,8,10(22),11(19),13,15,17,20,25(44),26,28,30(39),31,33,35,37,41-icosaene (PubChem CID 174016159) has the molecular formula C53H30BNS2 and a molecular weight of 755.78 g/mol. Its IUPAC name is 23-dibenzothiophen-4-yl-12-thia-23-aza-24-boraundecacyclo[22.18.1.125,29.02,7.09,43.010,22.011,19.013,18.030,39.033,38.041,44]tetratetraconta-1(43),2,4,6,8,10(22),11(19),13,15,17,20,25(44),26,28,30(39),31,33,35,37,41-icosaene.

Molecular Properties

• Compound Name: 23-dibenzothiophen-4-yl-12-thia-23-aza-24-boraundecacyclo[22.18.1.125,29.02,7.09,43.010,22.011,19.013,18.030,39.033,38.041,44]tetratetraconta-1(43),2,4,6,8,10(22),11(19),13,15,17,20,25(44),26,28,30(39),31,33,35,37,41-icosaene
• PubChem CID: 174016159
• Molecular Formula: C53H30BNS2
• Molecular Weight: 755.78 g/mol
• Exact Mass: 755.19
• IUPAC Name: 23-dibenzothiophen-4-yl-12-thia-23-aza-24-boraundecacyclo[22.18.1.125,29.02,7.09,43.010,22.011,19.013,18.030,39.033,38.041,44]tetratetraconta-1(43),2,4,6,8,10(22),11(19),13,15,17,20,25(44),26,28,30(39),31,33,35,37,41-icosaene
• SMILES: C1=C2Cc3c(ccc4ccccc34)-c3cccc(c32)B2c3c(cc4ccccc4c31)-c1c(ccc3c1sc1ccccc13)N2c1cccc2c1sc1ccccc12
• InChI: InChI=1S/C53H30BNS2/c1-3-13-33-30(11-1)23-24-35-38-17-9-19-44-49(38)32(28-41(33)35)29-42-34-14-4-2-12-31(34)27-43-50-45(26-25-40-37-16-6-8-22-48(37)57-53(40)50)55(54(44)51(42)43)46-20-10-18-39-36-15-5-7-21-47(36)56-52(39)46/h1-27,29H,28H2
• InChIKey: AYRDUPKMXRKZIW-UHFFFAOYSA-N
• XLogP: 13.73
• TPSA: 3.24 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.78
LogP ≤ 5	13.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 23-dibenzothiophen-4-yl-12-thia-23-aza-24-boraundecacyclo[22.18.1.125,29.02,7.09,43.010,22.011,19.013,18.030,39.033,38.041,44]tetratetraconta-1(43),2,4,6,8,10(22),11(19),13,15,17,20,25(44),26,28,30(39),31,33,35,37,41-icosaene?

The IUPAC name of 23-dibenzothiophen-4-yl-12-thia-23-aza-24-boraundecacyclo[22.18.1.125,29.02,7.09,43.010,22.011,19.013,18.030,39.033,38.041,44]tetratetraconta-1(43),2,4,6,8,10(22),11(19),13,15,17,20,25(44),26,28,30(39),31,33,35,37,41-icosaene (CID 174016159) is 23-dibenzothiophen-4-yl-12-thia-23-aza-24-boraundecacyclo[22.18.1.125,29.02,7.09,43.010,22.011,19.013,18.030,39.033,38.041,44]tetratetraconta-1(43),2,4,6,8,10(22),11(19),13,15,17,20,25(44),26,28,30(39),31,33,35,37,41-icosaene.

What is the SMILES notation for 23-dibenzothiophen-4-yl-12-thia-23-aza-24-boraundecacyclo[22.18.1.125,29.02,7.09,43.010,22.011,19.013,18.030,39.033,38.041,44]tetratetraconta-1(43),2,4,6,8,10(22),11(19),13,15,17,20,25(44),26,28,30(39),31,33,35,37,41-icosaene?

The canonical SMILES for 23-dibenzothiophen-4-yl-12-thia-23-aza-24-boraundecacyclo[22.18.1.125,29.02,7.09,43.010,22.011,19.013,18.030,39.033,38.041,44]tetratetraconta-1(43),2,4,6,8,10(22),11(19),13,15,17,20,25(44),26,28,30(39),31,33,35,37,41-icosaene is C1=C2Cc3c(ccc4ccccc34)-c3cccc(c32)B2c3c(cc4ccccc4c31)-c1c(ccc3c1sc1ccccc13)N2c1cccc2c1sc1ccccc12.

What is the InChIKey of 23-dibenzothiophen-4-yl-12-thia-23-aza-24-boraundecacyclo[22.18.1.125,29.02,7.09,43.010,22.011,19.013,18.030,39.033,38.041,44]tetratetraconta-1(43),2,4,6,8,10(22),11(19),13,15,17,20,25(44),26,28,30(39),31,33,35,37,41-icosaene?

The InChIKey is AYRDUPKMXRKZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H30BNS2/c1-3-13-33-30(11-1)23-24-35-38-17-9-19-44-49(38)32(28-41(33)35)29-42-34-14-4-2-12-31(34)27-43-50-45(26-25-40-37-16-6-8-22-48(37)57-53(40)50)55(54(44)51(42)43)46-20-10-18-39-36-15-5-7-21-47(36)56-52(39)46/h1-27,29H,28H2.

What are the key properties of 23-dibenzothiophen-4-yl-12-thia-23-aza-24-boraundecacyclo[22.18.1.125,29.02,7.09,43.010,22.011,19.013,18.030,39.033,38.041,44]tetratetraconta-1(43),2,4,6,8,10(22),11(19),13,15,17,20,25(44),26,28,30(39),31,33,35,37,41-icosaene?

23-dibenzothiophen-4-yl-12-thia-23-aza-24-boraundecacyclo[22.18.1.125,29.02,7.09,43.010,22.011,19.013,18.030,39.033,38.041,44]tetratetraconta-1(43),2,4,6,8,10(22),11(19),13,15,17,20,25(44),26,28,30(39),31,33,35,37,41-icosaene has a molecular weight of 755.78 g/mol, XLogP of 13.73, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 23-dibenzothiophen-4-yl-12-thia-23-aza-24-boraundecacyclo[22.18.1.125,29.02,7.09,43.010,22.011,19.013,18.030,39.033,38.041,44]tetratetraconta-1(43),2,4,6,8,10(22),11(19),13,15,17,20,25(44),26,28,30(39),31,33,35,37,41-icosaene is sourced from PubChem (CID 174016159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).