31,43-diphenyl-12,15,18-trioxa-35,39-dithia-1-aza-28,46-diboratetradecacyclo[25.21.1.128,36.02,14.03,46.05,13.06,11.016,49.017,25.019,24.029,34.038,47.040,45.048,50]pentaconta-2(14),3,5(13),6,8,10,16(49),17(25),19,21,23,26,29(34),30,32,36(50),37,40(45),41,43,47-henicosaene

C54H27B2NO3S2 — CID 168813592

About 31,43-diphenyl-12,15,18-trioxa-35,39-dithia-1-aza-28,46-diboratetradecacyclo[25.21.1.128,36.02,14.03,46.05,13.06,11.016,49.017,25.019,24.029,34.038,47.040,45.048,50]pentaconta-2(14),3,5(13),6,8,10,16(49),17(25),19,21,23,26,29(34),30,32,36(50),37,40(45),41,43,47-henicosaene

31,43-diphenyl-12,15,18-trioxa-35,39-dithia-1-aza-28,46-diboratetradecacyclo[25.21.1.128,36.02,14.03,46.05,13.06,11.016,49.017,25.019,24.029,34.038,47.040,45.048,50]pentaconta-2(14),3,5(13),6,8,10,16(49),17(25),19,21,23,26,29(34),30,32,36(50),37,40(45),41,43,47-henicosaene (PubChem CID 168813592) has the molecular formula C54H27B2NO3S2 and a molecular weight of 823.57 g/mol. Its IUPAC name is 31,43-diphenyl-12,15,18-trioxa-35,39-dithia-1-aza-28,46-diboratetradecacyclo[25.21.1.128,36.02,14.03,46.05,13.06,11.016,49.017,25.019,24.029,34.038,47.040,45.048,50]pentaconta-2(14),3,5(13),6,8,10,16(49),17(25),19,21,23,26,29(34),30,32,36(50),37,40(45),41,43,47-henicosaene.

Molecular Properties

• Compound Name: 31,43-diphenyl-12,15,18-trioxa-35,39-dithia-1-aza-28,46-diboratetradecacyclo[25.21.1.128,36.02,14.03,46.05,13.06,11.016,49.017,25.019,24.029,34.038,47.040,45.048,50]pentaconta-2(14),3,5(13),6,8,10,16(49),17(25),19,21,23,26,29(34),30,32,36(50),37,40(45),41,43,47-henicosaene
• PubChem CID: 168813592
• Molecular Formula: C54H27B2NO3S2
• Molecular Weight: 823.57 g/mol
• Exact Mass: 823.16
• IUPAC Name: 31,43-diphenyl-12,15,18-trioxa-35,39-dithia-1-aza-28,46-diboratetradecacyclo[25.21.1.128,36.02,14.03,46.05,13.06,11.016,49.017,25.019,24.029,34.038,47.040,45.048,50]pentaconta-2(14),3,5(13),6,8,10,16(49),17(25),19,21,23,26,29(34),30,32,36(50),37,40(45),41,43,47-henicosaene
• SMILES: c1ccc(-c2ccc3c(c2)B2c4cc5c(oc6ccccc65)c5c4N4c6c2c(cc2c6B(c6cc(-c7ccccc7)ccc6S2)c2cc6c(oc7ccccc76)c(c24)O5)S3)cc1
• InChI: InChI=1S/C54H27B2NO3S2/c1-3-11-28(12-4-1)30-19-21-42-36(23-30)55-38-25-34-32-15-7-9-17-40(32)58-51(34)53-48(38)57-49-39(26-35-33-16-8-10-18-41(33)59-52(35)54(49)60-53)56-37-24-31(29-13-5-2-6-14-29)20-22-43(37)62-45-27-44(61-42)46(55)50(57)47(45)56/h1-27H
• InChIKey: PNJRLWZNEJAAER-UHFFFAOYSA-N
• XLogP: 10.98
• TPSA: 38.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.57
LogP ≤ 5	10.98
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 31,43-diphenyl-12,15,18-trioxa-35,39-dithia-1-aza-28,46-diboratetradecacyclo[25.21.1.128,36.02,14.03,46.05,13.06,11.016,49.017,25.019,24.029,34.038,47.040,45.048,50]pentaconta-2(14),3,5(13),6,8,10,16(49),17(25),19,21,23,26,29(34),30,32,36(50),37,40(45),41,43,47-henicosaene?

The IUPAC name of 31,43-diphenyl-12,15,18-trioxa-35,39-dithia-1-aza-28,46-diboratetradecacyclo[25.21.1.128,36.02,14.03,46.05,13.06,11.016,49.017,25.019,24.029,34.038,47.040,45.048,50]pentaconta-2(14),3,5(13),6,8,10,16(49),17(25),19,21,23,26,29(34),30,32,36(50),37,40(45),41,43,47-henicosaene (CID 168813592) is 31,43-diphenyl-12,15,18-trioxa-35,39-dithia-1-aza-28,46-diboratetradecacyclo[25.21.1.128,36.02,14.03,46.05,13.06,11.016,49.017,25.019,24.029,34.038,47.040,45.048,50]pentaconta-2(14),3,5(13),6,8,10,16(49),17(25),19,21,23,26,29(34),30,32,36(50),37,40(45),41,43,47-henicosaene.

What is the SMILES notation for 31,43-diphenyl-12,15,18-trioxa-35,39-dithia-1-aza-28,46-diboratetradecacyclo[25.21.1.128,36.02,14.03,46.05,13.06,11.016,49.017,25.019,24.029,34.038,47.040,45.048,50]pentaconta-2(14),3,5(13),6,8,10,16(49),17(25),19,21,23,26,29(34),30,32,36(50),37,40(45),41,43,47-henicosaene?

The canonical SMILES for 31,43-diphenyl-12,15,18-trioxa-35,39-dithia-1-aza-28,46-diboratetradecacyclo[25.21.1.128,36.02,14.03,46.05,13.06,11.016,49.017,25.019,24.029,34.038,47.040,45.048,50]pentaconta-2(14),3,5(13),6,8,10,16(49),17(25),19,21,23,26,29(34),30,32,36(50),37,40(45),41,43,47-henicosaene is c1ccc(-c2ccc3c(c2)B2c4cc5c(oc6ccccc65)c5c4N4c6c2c(cc2c6B(c6cc(-c7ccccc7)ccc6S2)c2cc6c(oc7ccccc76)c(c24)O5)S3)cc1.

What is the InChIKey of 31,43-diphenyl-12,15,18-trioxa-35,39-dithia-1-aza-28,46-diboratetradecacyclo[25.21.1.128,36.02,14.03,46.05,13.06,11.016,49.017,25.019,24.029,34.038,47.040,45.048,50]pentaconta-2(14),3,5(13),6,8,10,16(49),17(25),19,21,23,26,29(34),30,32,36(50),37,40(45),41,43,47-henicosaene?

The InChIKey is PNJRLWZNEJAAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H27B2NO3S2/c1-3-11-28(12-4-1)30-19-21-42-36(23-30)55-38-25-34-32-15-7-9-17-40(32)58-51(34)53-48(38)57-49-39(26-35-33-16-8-10-18-41(33)59-52(35)54(49)60-53)56-37-24-31(29-13-5-2-6-14-29)20-22-43(37)62-45-27-44(61-42)46(55)50(57)47(45)56/h1-27H.

What are the key properties of 31,43-diphenyl-12,15,18-trioxa-35,39-dithia-1-aza-28,46-diboratetradecacyclo[25.21.1.128,36.02,14.03,46.05,13.06,11.016,49.017,25.019,24.029,34.038,47.040,45.048,50]pentaconta-2(14),3,5(13),6,8,10,16(49),17(25),19,21,23,26,29(34),30,32,36(50),37,40(45),41,43,47-henicosaene?

31,43-diphenyl-12,15,18-trioxa-35,39-dithia-1-aza-28,46-diboratetradecacyclo[25.21.1.128,36.02,14.03,46.05,13.06,11.016,49.017,25.019,24.029,34.038,47.040,45.048,50]pentaconta-2(14),3,5(13),6,8,10,16(49),17(25),19,21,23,26,29(34),30,32,36(50),37,40(45),41,43,47-henicosaene has a molecular weight of 823.57 g/mol, XLogP of 10.98, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 31,43-diphenyl-12,15,18-trioxa-35,39-dithia-1-aza-28,46-diboratetradecacyclo[25.21.1.128,36.02,14.03,46.05,13.06,11.016,49.017,25.019,24.029,34.038,47.040,45.048,50]pentaconta-2(14),3,5(13),6,8,10,16(49),17(25),19,21,23,26,29(34),30,32,36(50),37,40(45),41,43,47-henicosaene is sourced from PubChem (CID 168813592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).