21,25,29,38,42-pentakis-phenyl-12-oxa-21,25,29,38,42-pentaza-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-2,4(26),6,8,10,13,15,17,19,22,24(50),27,30,32,34,36,39,41(49),43,45,47-henicosaene

C72H45B2N5O — CID 164760117

About 21,25,29,38,42-pentakis-phenyl-12-oxa-21,25,29,38,42-pentaza-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-2,4(26),6,8,10,13,15,17,19,22,24(50),27,30,32,34,36,39,41(49),43,45,47-henicosaene

21,25,29,38,42-pentakis-phenyl-12-oxa-21,25,29,38,42-pentaza-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-2,4(26),6,8,10,13,15,17,19,22,24(50),27,30,32,34,36,39,41(49),43,45,47-henicosaene (PubChem CID 164760117) has the molecular formula C72H45B2N5O and a molecular weight of 1017.81 g/mol. Its IUPAC name is 21,25,29,38,42-pentakis-phenyl-12-oxa-21,25,29,38,42-pentaza-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-2,4(26),6,8,10,13,15,17,19,22,24(50),27,30,32,34,36,39,41(49),43,45,47-henicosaene.

Molecular Properties

• Compound Name: 21,25,29,38,42-pentakis-phenyl-12-oxa-21,25,29,38,42-pentaza-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-2,4(26),6,8,10,13,15,17,19,22,24(50),27,30,32,34,36,39,41(49),43,45,47-henicosaene
• PubChem CID: 164760117
• Molecular Formula: C72H45B2N5O
• Molecular Weight: 1017.81 g/mol
• Exact Mass: 1017.38
• IUPAC Name: 21,25,29,38,42-pentakis-phenyl-12-oxa-21,25,29,38,42-pentaza-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-2,4(26),6,8,10,13,15,17,19,22,24(50),27,30,32,34,36,39,41(49),43,45,47-henicosaene
• SMILES: c1ccc(N2c3cc4c(cc3B3c5ccccc5Oc5c3c2cc2c5c3ccccc3n2-c2ccccc2)B2c3ccccc3N(c3ccccc3)c3cc5c(c(c32)N4c2ccccc2)c2ccccc2n5-c2ccccc2)cc1
• InChI: InChI=1S/C72H45B2N5O/c1-6-24-46(25-7-1)75-57-38-20-16-34-51(57)67-62(75)44-64-69-71(67)79(50-32-14-5-15-33-50)61-43-60-55(42-56(61)73(69)53-36-18-22-40-59(53)77(64)48-28-10-3-11-29-48)74-54-37-19-23-41-66(54)80-72-68-52-35-17-21-39-58(52)76(47-26-8-2-9-27-47)63(68)45-65(70(72)74)78(60)49-30-12-4-13-31-49/h1-45H
• InChIKey: COWOQSIMTPLIAI-UHFFFAOYSA-N
• XLogP: 14.37
• TPSA: 28.81 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1017.81
LogP ≤ 5	14.37
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 21,25,29,38,42-pentakis-phenyl-12-oxa-21,25,29,38,42-pentaza-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-2,4(26),6,8,10,13,15,17,19,22,24(50),27,30,32,34,36,39,41(49),43,45,47-henicosaene?

The IUPAC name of 21,25,29,38,42-pentakis-phenyl-12-oxa-21,25,29,38,42-pentaza-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-2,4(26),6,8,10,13,15,17,19,22,24(50),27,30,32,34,36,39,41(49),43,45,47-henicosaene (CID 164760117) is 21,25,29,38,42-pentakis-phenyl-12-oxa-21,25,29,38,42-pentaza-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-2,4(26),6,8,10,13,15,17,19,22,24(50),27,30,32,34,36,39,41(49),43,45,47-henicosaene.

What is the SMILES notation for 21,25,29,38,42-pentakis-phenyl-12-oxa-21,25,29,38,42-pentaza-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-2,4(26),6,8,10,13,15,17,19,22,24(50),27,30,32,34,36,39,41(49),43,45,47-henicosaene?

The canonical SMILES for 21,25,29,38,42-pentakis-phenyl-12-oxa-21,25,29,38,42-pentaza-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-2,4(26),6,8,10,13,15,17,19,22,24(50),27,30,32,34,36,39,41(49),43,45,47-henicosaene is c1ccc(N2c3cc4c(cc3B3c5ccccc5Oc5c3c2cc2c5c3ccccc3n2-c2ccccc2)B2c3ccccc3N(c3ccccc3)c3cc5c(c(c32)N4c2ccccc2)c2ccccc2n5-c2ccccc2)cc1.

What is the InChIKey of 21,25,29,38,42-pentakis-phenyl-12-oxa-21,25,29,38,42-pentaza-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-2,4(26),6,8,10,13,15,17,19,22,24(50),27,30,32,34,36,39,41(49),43,45,47-henicosaene?

The InChIKey is COWOQSIMTPLIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H45B2N5O/c1-6-24-46(25-7-1)75-57-38-20-16-34-51(57)67-62(75)44-64-69-71(67)79(50-32-14-5-15-33-50)61-43-60-55(42-56(61)73(69)53-36-18-22-40-59(53)77(64)48-28-10-3-11-29-48)74-54-37-19-23-41-66(54)80-72-68-52-35-17-21-39-58(52)76(47-26-8-2-9-27-47)63(68)45-65(70(72)74)78(60)49-30-12-4-13-31-49/h1-45H.

What are the key properties of 21,25,29,38,42-pentakis-phenyl-12-oxa-21,25,29,38,42-pentaza-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-2,4(26),6,8,10,13,15,17,19,22,24(50),27,30,32,34,36,39,41(49),43,45,47-henicosaene?

21,25,29,38,42-pentakis-phenyl-12-oxa-21,25,29,38,42-pentaza-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-2,4(26),6,8,10,13,15,17,19,22,24(50),27,30,32,34,36,39,41(49),43,45,47-henicosaene has a molecular weight of 1017.81 g/mol, XLogP of 14.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 21,25,29,38,42-pentakis-phenyl-12-oxa-21,25,29,38,42-pentaza-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-2,4(26),6,8,10,13,15,17,19,22,24(50),27,30,32,34,36,39,41(49),43,45,47-henicosaene is sourced from PubChem (CID 164760117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).