18,39-diphenyl-7,50-dioxa-21,28,36-triaza-14,29,43-triborapentadecacyclo[49.3.1.12,6.03,28.04,21.05,14.08,13.015,20.022,27.029,54.030,35.036,53.037,42.043,52.044,49]hexapentaconta-1(55),2(56),3,5,8,10,12,15(20),16,18,22,24,26,30,32,34,37(42),38,40,44,46,48,51,53-tetracosaene

C60H34B3N3O2 — CID 159442924

About 18,39-diphenyl-7,50-dioxa-21,28,36-triaza-14,29,43-triborapentadecacyclo[49.3.1.12,6.03,28.04,21.05,14.08,13.015,20.022,27.029,54.030,35.036,53.037,42.043,52.044,49]hexapentaconta-1(55),2(56),3,5,8,10,12,15(20),16,18,22,24,26,30,32,34,37(42),38,40,44,46,48,51,53-tetracosaene

18,39-diphenyl-7,50-dioxa-21,28,36-triaza-14,29,43-triborapentadecacyclo[49.3.1.12,6.03,28.04,21.05,14.08,13.015,20.022,27.029,54.030,35.036,53.037,42.043,52.044,49]hexapentaconta-1(55),2(56),3,5,8,10,12,15(20),16,18,22,24,26,30,32,34,37(42),38,40,44,46,48,51,53-tetracosaene (PubChem CID 159442924) has the molecular formula C60H34B3N3O2 and a molecular weight of 861.39 g/mol. Its IUPAC name is 18,39-diphenyl-7,50-dioxa-21,28,36-triaza-14,29,43-triborapentadecacyclo[49.3.1.12,6.03,28.04,21.05,14.08,13.015,20.022,27.029,54.030,35.036,53.037,42.043,52.044,49]hexapentaconta-1(55),2(56),3,5,8,10,12,15(20),16,18,22,24,26,30,32,34,37(42),38,40,44,46,48,51,53-tetracosaene.

Molecular Properties

• Compound Name: 18,39-diphenyl-7,50-dioxa-21,28,36-triaza-14,29,43-triborapentadecacyclo[49.3.1.12,6.03,28.04,21.05,14.08,13.015,20.022,27.029,54.030,35.036,53.037,42.043,52.044,49]hexapentaconta-1(55),2(56),3,5,8,10,12,15(20),16,18,22,24,26,30,32,34,37(42),38,40,44,46,48,51,53-tetracosaene
• PubChem CID: 159442924
• Molecular Formula: C60H34B3N3O2
• Molecular Weight: 861.39 g/mol
• Exact Mass: 861.29
• IUPAC Name: 18,39-diphenyl-7,50-dioxa-21,28,36-triaza-14,29,43-triborapentadecacyclo[49.3.1.12,6.03,28.04,21.05,14.08,13.015,20.022,27.029,54.030,35.036,53.037,42.043,52.044,49]hexapentaconta-1(55),2(56),3,5,8,10,12,15(20),16,18,22,24,26,30,32,34,37(42),38,40,44,46,48,51,53-tetracosaene
• SMILES: c1ccc(-c2ccc3c(c2)N2c4ccccc4B4c5c(cc6c(c52)B3c2ccccc2O6)-c2cc3c5c6c2N4c2ccccc2N6c2cc(-c4ccccc4)ccc2B5c2ccccc2O3)cc1
• InChI: InChI=1S/C60H34B3N3O2/c1-3-15-35(16-4-1)37-27-29-41-49(31-37)64-46-22-10-7-19-43(46)63-55-39(33-53-56(59(55)64)61(41)44-20-8-13-25-51(44)67-53)40-34-54-57-60-58(40)66(63)48-24-12-11-23-47(48)65(60)50-32-38(36-17-5-2-6-18-36)28-30-42(50)62(57)45-21-9-14-26-52(45)68-54/h1-34H
• InChIKey: DQHGBWMJVUSWFH-UHFFFAOYSA-N
• XLogP: 9.38
• TPSA: 28.18 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.39
LogP ≤ 5	9.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 18,39-diphenyl-7,50-dioxa-21,28,36-triaza-14,29,43-triborapentadecacyclo[49.3.1.12,6.03,28.04,21.05,14.08,13.015,20.022,27.029,54.030,35.036,53.037,42.043,52.044,49]hexapentaconta-1(55),2(56),3,5,8,10,12,15(20),16,18,22,24,26,30,32,34,37(42),38,40,44,46,48,51,53-tetracosaene?

The IUPAC name of 18,39-diphenyl-7,50-dioxa-21,28,36-triaza-14,29,43-triborapentadecacyclo[49.3.1.12,6.03,28.04,21.05,14.08,13.015,20.022,27.029,54.030,35.036,53.037,42.043,52.044,49]hexapentaconta-1(55),2(56),3,5,8,10,12,15(20),16,18,22,24,26,30,32,34,37(42),38,40,44,46,48,51,53-tetracosaene (CID 159442924) is 18,39-diphenyl-7,50-dioxa-21,28,36-triaza-14,29,43-triborapentadecacyclo[49.3.1.12,6.03,28.04,21.05,14.08,13.015,20.022,27.029,54.030,35.036,53.037,42.043,52.044,49]hexapentaconta-1(55),2(56),3,5,8,10,12,15(20),16,18,22,24,26,30,32,34,37(42),38,40,44,46,48,51,53-tetracosaene.

What is the SMILES notation for 18,39-diphenyl-7,50-dioxa-21,28,36-triaza-14,29,43-triborapentadecacyclo[49.3.1.12,6.03,28.04,21.05,14.08,13.015,20.022,27.029,54.030,35.036,53.037,42.043,52.044,49]hexapentaconta-1(55),2(56),3,5,8,10,12,15(20),16,18,22,24,26,30,32,34,37(42),38,40,44,46,48,51,53-tetracosaene?

The canonical SMILES for 18,39-diphenyl-7,50-dioxa-21,28,36-triaza-14,29,43-triborapentadecacyclo[49.3.1.12,6.03,28.04,21.05,14.08,13.015,20.022,27.029,54.030,35.036,53.037,42.043,52.044,49]hexapentaconta-1(55),2(56),3,5,8,10,12,15(20),16,18,22,24,26,30,32,34,37(42),38,40,44,46,48,51,53-tetracosaene is c1ccc(-c2ccc3c(c2)N2c4ccccc4B4c5c(cc6c(c52)B3c2ccccc2O6)-c2cc3c5c6c2N4c2ccccc2N6c2cc(-c4ccccc4)ccc2B5c2ccccc2O3)cc1.

What is the InChIKey of 18,39-diphenyl-7,50-dioxa-21,28,36-triaza-14,29,43-triborapentadecacyclo[49.3.1.12,6.03,28.04,21.05,14.08,13.015,20.022,27.029,54.030,35.036,53.037,42.043,52.044,49]hexapentaconta-1(55),2(56),3,5,8,10,12,15(20),16,18,22,24,26,30,32,34,37(42),38,40,44,46,48,51,53-tetracosaene?

The InChIKey is DQHGBWMJVUSWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H34B3N3O2/c1-3-15-35(16-4-1)37-27-29-41-49(31-37)64-46-22-10-7-19-43(46)63-55-39(33-53-56(59(55)64)61(41)44-20-8-13-25-51(44)67-53)40-34-54-57-60-58(40)66(63)48-24-12-11-23-47(48)65(60)50-32-38(36-17-5-2-6-18-36)28-30-42(50)62(57)45-21-9-14-26-52(45)68-54/h1-34H.

What are the key properties of 18,39-diphenyl-7,50-dioxa-21,28,36-triaza-14,29,43-triborapentadecacyclo[49.3.1.12,6.03,28.04,21.05,14.08,13.015,20.022,27.029,54.030,35.036,53.037,42.043,52.044,49]hexapentaconta-1(55),2(56),3,5,8,10,12,15(20),16,18,22,24,26,30,32,34,37(42),38,40,44,46,48,51,53-tetracosaene?

18,39-diphenyl-7,50-dioxa-21,28,36-triaza-14,29,43-triborapentadecacyclo[49.3.1.12,6.03,28.04,21.05,14.08,13.015,20.022,27.029,54.030,35.036,53.037,42.043,52.044,49]hexapentaconta-1(55),2(56),3,5,8,10,12,15(20),16,18,22,24,26,30,32,34,37(42),38,40,44,46,48,51,53-tetracosaene has a molecular weight of 861.39 g/mol, XLogP of 9.38, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 18,39-diphenyl-7,50-dioxa-21,28,36-triaza-14,29,43-triborapentadecacyclo[49.3.1.12,6.03,28.04,21.05,14.08,13.015,20.022,27.029,54.030,35.036,53.037,42.043,52.044,49]hexapentaconta-1(55),2(56),3,5,8,10,12,15(20),16,18,22,24,26,30,32,34,37(42),38,40,44,46,48,51,53-tetracosaene is sourced from PubChem (CID 159442924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).