9,21-dimethyl-15,33,41-triphenyl-12,18-dioxa-35,39-dithia-1,15-diaza-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

C62H36B2N2O2S2 — CID 168813633

About 9,21-dimethyl-15,33,41-triphenyl-12,18-dioxa-35,39-dithia-1,15-diaza-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-dimethyl-15,33,41-triphenyl-12,18-dioxa-35,39-dithia-1,15-diaza-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 168813633) has the molecular formula C62H36B2N2O2S2 and a molecular weight of 926.74 g/mol. Its IUPAC name is 9,21-dimethyl-15,33,41-triphenyl-12,18-dioxa-35,39-dithia-1,15-diaza-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-dimethyl-15,33,41-triphenyl-12,18-dioxa-35,39-dithia-1,15-diaza-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: 168813633
• Molecular Formula: C62H36B2N2O2S2
• Molecular Weight: 926.74 g/mol
• Exact Mass: 926.24
• IUPAC Name: 9,21-dimethyl-15,33,41-triphenyl-12,18-dioxa-35,39-dithia-1,15-diaza-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: Cc1ccc2c(c1)oc1c3c4c(cc12)B1c2cccc(-c5ccccc5)c2Sc2cc5c6c(c21)N4c1c(cc2c(oc4cc(C)ccc42)c1N3c1ccccc1)B6c1cccc(-c2ccccc2)c1S5
• InChI: InChI=1S/C62H36B2N2O2S2/c1-33-24-26-40-42-30-46-54-57(59(42)67-48(40)28-33)65(37-18-10-5-11-19-37)58-55-47(31-43-41-27-25-34(2)29-49(41)68-60(43)58)64-45-23-13-21-39(36-16-8-4-9-17-36)62(45)70-51-32-50-52(56(53(51)64)66(54)55)63(46)44-22-12-20-38(61(44)69-50)35-14-6-3-7-15-35/h3-32H,1-2H3
• InChIKey: QRGOOOPNDOECTA-UHFFFAOYSA-N
• XLogP: 13.28
• TPSA: 32.76 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	926.74
LogP ≤ 5	13.28
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-dimethyl-15,33,41-triphenyl-12,18-dioxa-35,39-dithia-1,15-diaza-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-dimethyl-15,33,41-triphenyl-12,18-dioxa-35,39-dithia-1,15-diaza-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 168813633) is 9,21-dimethyl-15,33,41-triphenyl-12,18-dioxa-35,39-dithia-1,15-diaza-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-dimethyl-15,33,41-triphenyl-12,18-dioxa-35,39-dithia-1,15-diaza-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-dimethyl-15,33,41-triphenyl-12,18-dioxa-35,39-dithia-1,15-diaza-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 Cc1ccc2c(c1)oc1c3c4c(cc12)B1c2cccc(-c5ccccc5)c2Sc2cc5c6c(c21)N4c1c(cc2c(oc4cc(C)ccc42)c1N3c1ccccc1)B6c1cccc(-c2ccccc2)c1S5.

What is the InChIKey of 9,21-dimethyl-15,33,41-triphenyl-12,18-dioxa-35,39-dithia-1,15-diaza-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 QRGOOOPNDOECTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H36B2N2O2S2/c1-33-24-26-40-42-30-46-54-57(59(42)67-48(40)28-33)65(37-18-10-5-11-19-37)58-55-47(31-43-41-27-25-34(2)29-49(41)68-60(43)58)64-45-23-13-21-39(36-16-8-4-9-17-36)62(45)70-51-32-50-52(56(53(51)64)66(54)55)63(46)44-22-12-20-38(61(44)69-50)35-14-6-3-7-15-35/h3-32H,1-2H3.

What are the key properties of 9,21-dimethyl-15,33,41-triphenyl-12,18-dioxa-35,39-dithia-1,15-diaza-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-dimethyl-15,33,41-triphenyl-12,18-dioxa-35,39-dithia-1,15-diaza-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 926.74 g/mol, XLogP of 13.28, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9,21-dimethyl-15,33,41-triphenyl-12,18-dioxa-35,39-dithia-1,15-diaza-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 168813633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).