9,21-dibutyl-33,41-diphenyl-12,18-dioxa-15,35,39-trithia-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(11),7,9,16(49),17(25),19(24),20,22,26,29(34),30,32,36(50),37,40(45),41,43,47-henicosaene

C62H43B2NO2S3 — CID 174081136

About 9,21-dibutyl-33,41-diphenyl-12,18-dioxa-15,35,39-trithia-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(11),7,9,16(49),17(25),19(24),20,22,26,29(34),30,32,36(50),37,40(45),41,43,47-henicosaene

9,21-dibutyl-33,41-diphenyl-12,18-dioxa-15,35,39-trithia-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(11),7,9,16(49),17(25),19(24),20,22,26,29(34),30,32,36(50),37,40(45),41,43,47-henicosaene (PubChem CID 174081136) has the molecular formula C62H43B2NO2S3 and a molecular weight of 951.86 g/mol. Its IUPAC name is 9,21-dibutyl-33,41-diphenyl-12,18-dioxa-15,35,39-trithia-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(11),7,9,16(49),17(25),19(24),20,22,26,29(34),30,32,36(50),37,40(45),41,43,47-henicosaene.

Molecular Properties

• Compound Name: 9,21-dibutyl-33,41-diphenyl-12,18-dioxa-15,35,39-trithia-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(11),7,9,16(49),17(25),19(24),20,22,26,29(34),30,32,36(50),37,40(45),41,43,47-henicosaene
• PubChem CID: 174081136
• Molecular Formula: C62H43B2NO2S3
• Molecular Weight: 951.86 g/mol
• Exact Mass: 951.26
• IUPAC Name: 9,21-dibutyl-33,41-diphenyl-12,18-dioxa-15,35,39-trithia-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(11),7,9,16(49),17(25),19(24),20,22,26,29(34),30,32,36(50),37,40(45),41,43,47-henicosaene
• SMILES: CCCCc1ccc2c(c1)oc1c3c4c(cc12)B1c2cccc(-c5ccccc5)c2Sc2cc5c6c(c21)N4c1c(cc2c(oc4cc(CCCC)ccc42)c1S3)B6c1cccc(-c2ccccc2)c1S5
• InChI: InChI=1S/C62H43B2NO2S3/c1-3-5-15-34-25-27-40-42-31-46-54-61(57(42)66-48(40)29-34)70-62-55-47(32-43-41-28-26-35(16-6-4-2)30-49(41)67-58(43)62)64-45-24-14-22-39(37-19-11-8-12-20-37)60(45)69-51-33-50-52(56(53(51)64)65(54)55)63(46)44-23-13-21-38(59(44)68-50)36-17-9-7-10-18-36/h7-14,17-33H,3-6,15-16H2,1-2H3
• InChIKey: SWXBYBSWACVWEG-UHFFFAOYSA-N
• XLogP: 14.03
• TPSA: 29.52 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	951.86
LogP ≤ 5	14.03
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 9,21-dibutyl-33,41-diphenyl-12,18-dioxa-15,35,39-trithia-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(11),7,9,16(49),17(25),19(24),20,22,26,29(34),30,32,36(50),37,40(45),41,43,47-henicosaene?

The IUPAC name of 9,21-dibutyl-33,41-diphenyl-12,18-dioxa-15,35,39-trithia-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(11),7,9,16(49),17(25),19(24),20,22,26,29(34),30,32,36(50),37,40(45),41,43,47-henicosaene (CID 174081136) is 9,21-dibutyl-33,41-diphenyl-12,18-dioxa-15,35,39-trithia-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(11),7,9,16(49),17(25),19(24),20,22,26,29(34),30,32,36(50),37,40(45),41,43,47-henicosaene.

What is the SMILES notation for 9,21-dibutyl-33,41-diphenyl-12,18-dioxa-15,35,39-trithia-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(11),7,9,16(49),17(25),19(24),20,22,26,29(34),30,32,36(50),37,40(45),41,43,47-henicosaene?

The canonical SMILES for 9,21-dibutyl-33,41-diphenyl-12,18-dioxa-15,35,39-trithia-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(11),7,9,16(49),17(25),19(24),20,22,26,29(34),30,32,36(50),37,40(45),41,43,47-henicosaene is CCCCc1ccc2c(c1)oc1c3c4c(cc12)B1c2cccc(-c5ccccc5)c2Sc2cc5c6c(c21)N4c1c(cc2c(oc4cc(CCCC)ccc42)c1S3)B6c1cccc(-c2ccccc2)c1S5.

What is the InChIKey of 9,21-dibutyl-33,41-diphenyl-12,18-dioxa-15,35,39-trithia-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(11),7,9,16(49),17(25),19(24),20,22,26,29(34),30,32,36(50),37,40(45),41,43,47-henicosaene?

The InChIKey is SWXBYBSWACVWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H43B2NO2S3/c1-3-5-15-34-25-27-40-42-31-46-54-61(57(42)66-48(40)29-34)70-62-55-47(32-43-41-28-26-35(16-6-4-2)30-49(41)67-58(43)62)64-45-24-14-22-39(37-19-11-8-12-20-37)60(45)69-51-33-50-52(56(53(51)64)65(54)55)63(46)44-23-13-21-38(59(44)68-50)36-17-9-7-10-18-36/h7-14,17-33H,3-6,15-16H2,1-2H3.

What are the key properties of 9,21-dibutyl-33,41-diphenyl-12,18-dioxa-15,35,39-trithia-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(11),7,9,16(49),17(25),19(24),20,22,26,29(34),30,32,36(50),37,40(45),41,43,47-henicosaene?

9,21-dibutyl-33,41-diphenyl-12,18-dioxa-15,35,39-trithia-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(11),7,9,16(49),17(25),19(24),20,22,26,29(34),30,32,36(50),37,40(45),41,43,47-henicosaene has a molecular weight of 951.86 g/mol, XLogP of 14.03, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9,21-dibutyl-33,41-diphenyl-12,18-dioxa-15,35,39-trithia-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(11),7,9,16(49),17(25),19(24),20,22,26,29(34),30,32,36(50),37,40(45),41,43,47-henicosaene is sourced from PubChem (CID 174081136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).