15,39-diphenyl-7,25,29,47-tetraoxa-15,39-diaza-1,5-diboratridecacyclo[28.18.1.15,16.02,28.04,26.06,14.08,13.018,23.031,36.038,49.040,48.041,46.024,50]pentaconta-2(28),3,6(14),8,10,12,16,18,20,22,24(50),26,30(49),31,33,35,37,40(48),41,43,45-henicosaene

C54H30B2N2O4 — CID 164791863

About 15,39-diphenyl-7,25,29,47-tetraoxa-15,39-diaza-1,5-diboratridecacyclo[28.18.1.15,16.02,28.04,26.06,14.08,13.018,23.031,36.038,49.040,48.041,46.024,50]pentaconta-2(28),3,6(14),8,10,12,16,18,20,22,24(50),26,30(49),31,33,35,37,40(48),41,43,45-henicosaene

15,39-diphenyl-7,25,29,47-tetraoxa-15,39-diaza-1,5-diboratridecacyclo[28.18.1.15,16.02,28.04,26.06,14.08,13.018,23.031,36.038,49.040,48.041,46.024,50]pentaconta-2(28),3,6(14),8,10,12,16,18,20,22,24(50),26,30(49),31,33,35,37,40(48),41,43,45-henicosaene (PubChem CID 164791863) has the molecular formula C54H30B2N2O4 and a molecular weight of 792.47 g/mol. Its IUPAC name is 15,39-diphenyl-7,25,29,47-tetraoxa-15,39-diaza-1,5-diboratridecacyclo[28.18.1.15,16.02,28.04,26.06,14.08,13.018,23.031,36.038,49.040,48.041,46.024,50]pentaconta-2(28),3,6(14),8,10,12,16,18,20,22,24(50),26,30(49),31,33,35,37,40(48),41,43,45-henicosaene.

Molecular Properties

• Compound Name: 15,39-diphenyl-7,25,29,47-tetraoxa-15,39-diaza-1,5-diboratridecacyclo[28.18.1.15,16.02,28.04,26.06,14.08,13.018,23.031,36.038,49.040,48.041,46.024,50]pentaconta-2(28),3,6(14),8,10,12,16,18,20,22,24(50),26,30(49),31,33,35,37,40(48),41,43,45-henicosaene
• PubChem CID: 164791863
• Molecular Formula: C54H30B2N2O4
• Molecular Weight: 792.47 g/mol
• Exact Mass: 792.24
• IUPAC Name: 15,39-diphenyl-7,25,29,47-tetraoxa-15,39-diaza-1,5-diboratridecacyclo[28.18.1.15,16.02,28.04,26.06,14.08,13.018,23.031,36.038,49.040,48.041,46.024,50]pentaconta-2(28),3,6(14),8,10,12,16,18,20,22,24(50),26,30(49),31,33,35,37,40(48),41,43,45-henicosaene
• SMILES: c1ccc(N2c3cc4ccccc4c4c3B(c3cc5c(cc3O4)Oc3c4c(cc6ccccc36)N(c3ccccc3)c3c(oc6ccccc36)B54)c3oc4ccccc4c32)cc1
• InChI: InChI=1S/C54H30B2N2O4/c1-3-17-33(18-4-1)57-41-27-31-15-7-9-21-35(31)51-47(41)55(53-49(57)37-23-11-13-25-43(37)61-53)39-29-40-46(30-45(39)59-51)60-52-36-22-10-8-16-32(36)28-42-48(52)56(40)54-50(38-24-12-14-26-44(38)62-54)58(42)34-19-5-2-6-20-34/h1-30H
• InChIKey: QNSSYOKVWNLYJW-UHFFFAOYSA-N
• XLogP: 10.30
• TPSA: 51.22 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	10.30
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 15,39-diphenyl-7,25,29,47-tetraoxa-15,39-diaza-1,5-diboratridecacyclo[28.18.1.15,16.02,28.04,26.06,14.08,13.018,23.031,36.038,49.040,48.041,46.024,50]pentaconta-2(28),3,6(14),8,10,12,16,18,20,22,24(50),26,30(49),31,33,35,37,40(48),41,43,45-henicosaene?

The IUPAC name of 15,39-diphenyl-7,25,29,47-tetraoxa-15,39-diaza-1,5-diboratridecacyclo[28.18.1.15,16.02,28.04,26.06,14.08,13.018,23.031,36.038,49.040,48.041,46.024,50]pentaconta-2(28),3,6(14),8,10,12,16,18,20,22,24(50),26,30(49),31,33,35,37,40(48),41,43,45-henicosaene (CID 164791863) is 15,39-diphenyl-7,25,29,47-tetraoxa-15,39-diaza-1,5-diboratridecacyclo[28.18.1.15,16.02,28.04,26.06,14.08,13.018,23.031,36.038,49.040,48.041,46.024,50]pentaconta-2(28),3,6(14),8,10,12,16,18,20,22,24(50),26,30(49),31,33,35,37,40(48),41,43,45-henicosaene.

What is the SMILES notation for 15,39-diphenyl-7,25,29,47-tetraoxa-15,39-diaza-1,5-diboratridecacyclo[28.18.1.15,16.02,28.04,26.06,14.08,13.018,23.031,36.038,49.040,48.041,46.024,50]pentaconta-2(28),3,6(14),8,10,12,16,18,20,22,24(50),26,30(49),31,33,35,37,40(48),41,43,45-henicosaene?

The canonical SMILES for 15,39-diphenyl-7,25,29,47-tetraoxa-15,39-diaza-1,5-diboratridecacyclo[28.18.1.15,16.02,28.04,26.06,14.08,13.018,23.031,36.038,49.040,48.041,46.024,50]pentaconta-2(28),3,6(14),8,10,12,16,18,20,22,24(50),26,30(49),31,33,35,37,40(48),41,43,45-henicosaene is c1ccc(N2c3cc4ccccc4c4c3B(c3cc5c(cc3O4)Oc3c4c(cc6ccccc36)N(c3ccccc3)c3c(oc6ccccc36)B54)c3oc4ccccc4c32)cc1.

What is the InChIKey of 15,39-diphenyl-7,25,29,47-tetraoxa-15,39-diaza-1,5-diboratridecacyclo[28.18.1.15,16.02,28.04,26.06,14.08,13.018,23.031,36.038,49.040,48.041,46.024,50]pentaconta-2(28),3,6(14),8,10,12,16,18,20,22,24(50),26,30(49),31,33,35,37,40(48),41,43,45-henicosaene?

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

What are the key properties of 15,39-diphenyl-7,25,29,47-tetraoxa-15,39-diaza-1,5-diboratridecacyclo[28.18.1.15,16.02,28.04,26.06,14.08,13.018,23.031,36.038,49.040,48.041,46.024,50]pentaconta-2(28),3,6(14),8,10,12,16,18,20,22,24(50),26,30(49),31,33,35,37,40(48),41,43,45-henicosaene?

15,39-diphenyl-7,25,29,47-tetraoxa-15,39-diaza-1,5-diboratridecacyclo[28.18.1.15,16.02,28.04,26.06,14.08,13.018,23.031,36.038,49.040,48.041,46.024,50]pentaconta-2(28),3,6(14),8,10,12,16,18,20,22,24(50),26,30(49),31,33,35,37,40(48),41,43,45-henicosaene has a molecular weight of 792.47 g/mol, XLogP of 10.30, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 15,39-diphenyl-7,25,29,47-tetraoxa-15,39-diaza-1,5-diboratridecacyclo[28.18.1.15,16.02,28.04,26.06,14.08,13.018,23.031,36.038,49.040,48.041,46.024,50]pentaconta-2(28),3,6(14),8,10,12,16,18,20,22,24(50),26,30(49),31,33,35,37,40(48),41,43,45-henicosaene is sourced from PubChem (CID 164791863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).