9,21-dibutyl-15,33,41-triphenyl-12,18,35,39-tetraoxa-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

C68H48B2N2O4 — CID 174081124

About 9,21-dibutyl-15,33,41-triphenyl-12,18,35,39-tetraoxa-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-dibutyl-15,33,41-triphenyl-12,18,35,39-tetraoxa-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 174081124) has the molecular formula C68H48B2N2O4 and a molecular weight of 978.77 g/mol. Its IUPAC name is 9,21-dibutyl-15,33,41-triphenyl-12,18,35,39-tetraoxa-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-dibutyl-15,33,41-triphenyl-12,18,35,39-tetraoxa-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: 174081124
• Molecular Formula: C68H48B2N2O4
• Molecular Weight: 978.77 g/mol
• Exact Mass: 978.38
• IUPAC Name: 9,21-dibutyl-15,33,41-triphenyl-12,18,35,39-tetraoxa-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: CCCCc1ccc2c(c1)oc1c3c4c(cc12)B1c2cccc(-c5ccccc5)c2Oc2cc5c6c(c21)N4c1c(cc2c(oc4cc(CCCC)ccc42)c1N3c1ccccc1)B6c1cccc(-c2ccccc2)c1O5
• InChI: InChI=1S/C68H48B2N2O4/c1-3-5-18-39-30-32-46-48-36-52-60-63(67(48)73-54(46)34-39)71(43-24-14-9-15-25-43)64-61-53(37-49-47-33-31-40(19-6-4-2)35-55(47)74-68(49)64)70-51-29-17-27-45(42-22-12-8-13-23-42)66(51)76-57-38-56-58(62(59(57)70)72(60)61)69(52)50-28-16-26-44(65(50)75-56)41-20-10-7-11-21-41/h7-17,20-38H,3-6,18-19H2,1-2H3
• InChIKey: RDDAQLJXEYGQHM-UHFFFAOYSA-N
• XLogP: 14.63
• TPSA: 51.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	978.77
LogP ≤ 5	14.63
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-15,33,41-triphenyl-12,18,35,39-tetraoxa-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-dibutyl-15,33,41-triphenyl-12,18,35,39-tetraoxa-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 174081124) is 9,21-dibutyl-15,33,41-triphenyl-12,18,35,39-tetraoxa-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-dibutyl-15,33,41-triphenyl-12,18,35,39-tetraoxa-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-dibutyl-15,33,41-triphenyl-12,18,35,39-tetraoxa-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 CCCCc1ccc2c(c1)oc1c3c4c(cc12)B1c2cccc(-c5ccccc5)c2Oc2cc5c6c(c21)N4c1c(cc2c(oc4cc(CCCC)ccc42)c1N3c1ccccc1)B6c1cccc(-c2ccccc2)c1O5.

What is the InChIKey of 9,21-dibutyl-15,33,41-triphenyl-12,18,35,39-tetraoxa-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 RDDAQLJXEYGQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H48B2N2O4/c1-3-5-18-39-30-32-46-48-36-52-60-63(67(48)73-54(46)34-39)71(43-24-14-9-15-25-43)64-61-53(37-49-47-33-31-40(19-6-4-2)35-55(47)74-68(49)64)70-51-29-17-27-45(42-22-12-8-13-23-42)66(51)76-57-38-56-58(62(59(57)70)72(60)61)69(52)50-28-16-26-44(65(50)75-56)41-20-10-7-11-21-41/h7-17,20-38H,3-6,18-19H2,1-2H3.

What are the key properties of 9,21-dibutyl-15,33,41-triphenyl-12,18,35,39-tetraoxa-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-dibutyl-15,33,41-triphenyl-12,18,35,39-tetraoxa-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 978.77 g/mol, XLogP of 14.63, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9,21-dibutyl-15,33,41-triphenyl-12,18,35,39-tetraoxa-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 174081124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).