21,38-diphenyl-12,25,29,42-tetraoxa-21,38-diaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.031,39.032,37.041,49.043,48.024,50]pentaconta-2(28),3,6,8,10,13,15,17,19,22,24(50),26,30,32,34,36,39,41(49),43,45,47-henicosaene

C54H30B2N2O4 — CID 164759990

About 21,38-diphenyl-12,25,29,42-tetraoxa-21,38-diaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.031,39.032,37.041,49.043,48.024,50]pentaconta-2(28),3,6,8,10,13,15,17,19,22,24(50),26,30,32,34,36,39,41(49),43,45,47-henicosaene

21,38-diphenyl-12,25,29,42-tetraoxa-21,38-diaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.031,39.032,37.041,49.043,48.024,50]pentaconta-2(28),3,6,8,10,13,15,17,19,22,24(50),26,30,32,34,36,39,41(49),43,45,47-henicosaene (PubChem CID 164759990) has the molecular formula C54H30B2N2O4 and a molecular weight of 792.47 g/mol. Its IUPAC name is 21,38-diphenyl-12,25,29,42-tetraoxa-21,38-diaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.031,39.032,37.041,49.043,48.024,50]pentaconta-2(28),3,6,8,10,13,15,17,19,22,24(50),26,30,32,34,36,39,41(49),43,45,47-henicosaene.

Molecular Properties

• Compound Name: 21,38-diphenyl-12,25,29,42-tetraoxa-21,38-diaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.031,39.032,37.041,49.043,48.024,50]pentaconta-2(28),3,6,8,10,13,15,17,19,22,24(50),26,30,32,34,36,39,41(49),43,45,47-henicosaene
• PubChem CID: 164759990
• Molecular Formula: C54H30B2N2O4
• Molecular Weight: 792.47 g/mol
• Exact Mass: 792.24
• IUPAC Name: 21,38-diphenyl-12,25,29,42-tetraoxa-21,38-diaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.031,39.032,37.041,49.043,48.024,50]pentaconta-2(28),3,6,8,10,13,15,17,19,22,24(50),26,30,32,34,36,39,41(49),43,45,47-henicosaene
• SMILES: c1ccc(-n2c3ccccc3c3c4c5c(cc32)Oc2cc3c(cc2B5c2ccccc2O4)B2c4ccccc4Oc4cc5c(c(c42)O3)c2ccccc2n5-c2ccccc2)cc1
• InChI: InChI=1S/C54H30B2N2O4/c1-3-15-31(16-4-1)57-40-24-12-8-20-34(40)50-41(57)28-47-51-54(50)62-46-30-45-37(27-38(46)55(51)35-21-9-13-25-43(35)59-47)56-36-22-10-14-26-44(36)61-53-49-33-19-7-11-23-39(33)58(32-17-5-2-6-18-32)42(49)29-48(60-45)52(53)56/h1-30H
• InChIKey: SDCICPPSRGHDNQ-UHFFFAOYSA-N
• XLogP: 9.34
• TPSA: 46.78 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.47
LogP ≤ 5	9.34
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 21,38-diphenyl-12,25,29,42-tetraoxa-21,38-diaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.031,39.032,37.041,49.043,48.024,50]pentaconta-2(28),3,6,8,10,13,15,17,19,22,24(50),26,30,32,34,36,39,41(49),43,45,47-henicosaene?

The IUPAC name of 21,38-diphenyl-12,25,29,42-tetraoxa-21,38-diaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.031,39.032,37.041,49.043,48.024,50]pentaconta-2(28),3,6,8,10,13,15,17,19,22,24(50),26,30,32,34,36,39,41(49),43,45,47-henicosaene (CID 164759990) is 21,38-diphenyl-12,25,29,42-tetraoxa-21,38-diaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.031,39.032,37.041,49.043,48.024,50]pentaconta-2(28),3,6,8,10,13,15,17,19,22,24(50),26,30,32,34,36,39,41(49),43,45,47-henicosaene.

What is the SMILES notation for 21,38-diphenyl-12,25,29,42-tetraoxa-21,38-diaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.031,39.032,37.041,49.043,48.024,50]pentaconta-2(28),3,6,8,10,13,15,17,19,22,24(50),26,30,32,34,36,39,41(49),43,45,47-henicosaene?

The canonical SMILES for 21,38-diphenyl-12,25,29,42-tetraoxa-21,38-diaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.031,39.032,37.041,49.043,48.024,50]pentaconta-2(28),3,6,8,10,13,15,17,19,22,24(50),26,30,32,34,36,39,41(49),43,45,47-henicosaene is c1ccc(-n2c3ccccc3c3c4c5c(cc32)Oc2cc3c(cc2B5c2ccccc2O4)B2c4ccccc4Oc4cc5c(c(c42)O3)c2ccccc2n5-c2ccccc2)cc1.

What is the InChIKey of 21,38-diphenyl-12,25,29,42-tetraoxa-21,38-diaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.031,39.032,37.041,49.043,48.024,50]pentaconta-2(28),3,6,8,10,13,15,17,19,22,24(50),26,30,32,34,36,39,41(49),43,45,47-henicosaene?

The InChIKey is SDCICPPSRGHDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H30B2N2O4/c1-3-15-31(16-4-1)57-40-24-12-8-20-34(40)50-41(57)28-47-51-54(50)62-46-30-45-37(27-38(46)55(51)35-21-9-13-25-43(35)59-47)56-36-22-10-14-26-44(36)61-53-49-33-19-7-11-23-39(33)58(32-17-5-2-6-18-32)42(49)29-48(60-45)52(53)56/h1-30H.

What are the key properties of 21,38-diphenyl-12,25,29,42-tetraoxa-21,38-diaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.031,39.032,37.041,49.043,48.024,50]pentaconta-2(28),3,6,8,10,13,15,17,19,22,24(50),26,30,32,34,36,39,41(49),43,45,47-henicosaene?

21,38-diphenyl-12,25,29,42-tetraoxa-21,38-diaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.031,39.032,37.041,49.043,48.024,50]pentaconta-2(28),3,6,8,10,13,15,17,19,22,24(50),26,30,32,34,36,39,41(49),43,45,47-henicosaene has a molecular weight of 792.47 g/mol, XLogP of 9.34, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 21,38-diphenyl-12,25,29,42-tetraoxa-21,38-diaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.031,39.032,37.041,49.043,48.024,50]pentaconta-2(28),3,6,8,10,13,15,17,19,22,24(50),26,30,32,34,36,39,41(49),43,45,47-henicosaene is sourced from PubChem (CID 164759990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).