25-(2,6-diphenylphenyl)-21,33-diphenyl-12-oxa-42-thia-21,25,29,33-tetraza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13,15,17,19,22,24(50),27,30,32(40),34,36,38,41(49),43,45,47-henicosaene

C72H44B2N4OS — CID 164801867

About 25-(2,6-diphenylphenyl)-21,33-diphenyl-12-oxa-42-thia-21,25,29,33-tetraza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13,15,17,19,22,24(50),27,30,32(40),34,36,38,41(49),43,45,47-henicosaene

25-(2,6-diphenylphenyl)-21,33-diphenyl-12-oxa-42-thia-21,25,29,33-tetraza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13,15,17,19,22,24(50),27,30,32(40),34,36,38,41(49),43,45,47-henicosaene (PubChem CID 164801867) has the molecular formula C72H44B2N4OS and a molecular weight of 1034.86 g/mol. Its IUPAC name is 25-(2,6-diphenylphenyl)-21,33-diphenyl-12-oxa-42-thia-21,25,29,33-tetraza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13,15,17,19,22,24(50),27,30,32(40),34,36,38,41(49),43,45,47-henicosaene.

Molecular Properties

• Compound Name: 25-(2,6-diphenylphenyl)-21,33-diphenyl-12-oxa-42-thia-21,25,29,33-tetraza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13,15,17,19,22,24(50),27,30,32(40),34,36,38,41(49),43,45,47-henicosaene
• PubChem CID: 164801867
• Molecular Formula: C72H44B2N4OS
• Molecular Weight: 1034.86 g/mol
• Exact Mass: 1034.34
• IUPAC Name: 25-(2,6-diphenylphenyl)-21,33-diphenyl-12-oxa-42-thia-21,25,29,33-tetraza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13,15,17,19,22,24(50),27,30,32(40),34,36,38,41(49),43,45,47-henicosaene
• SMILES: c1ccc(-c2cccc(-c3ccccc3)c2N2c3cc4c(cc3B3c5ccccc5Oc5c3c2cc2c5c3ccccc3n2-c2ccccc2)B2c3ccccc3Sc3c2c(cc2c3c3ccccc3n2-c2ccccc2)N4)cc1
• InChI: InChI=1S/C72H44B2N4OS/c1-5-22-44(23-6-1)48-32-21-33-49(45-24-7-2-8-25-45)70(48)78-60-41-56-54(74-53-35-16-20-39-65(53)80-72-67-51-31-14-18-37-59(51)76(46-26-9-3-10-27-46)61(67)42-57(75-56)68(72)74)40-55(60)73-52-34-15-19-38-64(52)79-71-66-50-30-13-17-36-58(50)77(47-28-11-4-12-29-47)62(66)43-63(78)69(71)73/h1-43,75H
• InChIKey: KUXLHNGCICZVIJ-UHFFFAOYSA-N
• XLogP: 14.66
• TPSA: 34.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1034.86
LogP ≤ 5	14.66
H-Bond Donors ≤ 5	1
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 25-(2,6-diphenylphenyl)-21,33-diphenyl-12-oxa-42-thia-21,25,29,33-tetraza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13,15,17,19,22,24(50),27,30,32(40),34,36,38,41(49),43,45,47-henicosaene?

The IUPAC name of 25-(2,6-diphenylphenyl)-21,33-diphenyl-12-oxa-42-thia-21,25,29,33-tetraza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13,15,17,19,22,24(50),27,30,32(40),34,36,38,41(49),43,45,47-henicosaene (CID 164801867) is 25-(2,6-diphenylphenyl)-21,33-diphenyl-12-oxa-42-thia-21,25,29,33-tetraza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13,15,17,19,22,24(50),27,30,32(40),34,36,38,41(49),43,45,47-henicosaene.

What is the SMILES notation for 25-(2,6-diphenylphenyl)-21,33-diphenyl-12-oxa-42-thia-21,25,29,33-tetraza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13,15,17,19,22,24(50),27,30,32(40),34,36,38,41(49),43,45,47-henicosaene?

The canonical SMILES for 25-(2,6-diphenylphenyl)-21,33-diphenyl-12-oxa-42-thia-21,25,29,33-tetraza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13,15,17,19,22,24(50),27,30,32(40),34,36,38,41(49),43,45,47-henicosaene is c1ccc(-c2cccc(-c3ccccc3)c2N2c3cc4c(cc3B3c5ccccc5Oc5c3c2cc2c5c3ccccc3n2-c2ccccc2)B2c3ccccc3Sc3c2c(cc2c3c3ccccc3n2-c2ccccc2)N4)cc1.

What is the InChIKey of 25-(2,6-diphenylphenyl)-21,33-diphenyl-12-oxa-42-thia-21,25,29,33-tetraza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13,15,17,19,22,24(50),27,30,32(40),34,36,38,41(49),43,45,47-henicosaene?

The InChIKey is KUXLHNGCICZVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H44B2N4OS/c1-5-22-44(23-6-1)48-32-21-33-49(45-24-7-2-8-25-45)70(48)78-60-41-56-54(74-53-35-16-20-39-65(53)80-72-67-51-31-14-18-37-59(51)76(46-26-9-3-10-27-46)61(67)42-57(75-56)68(72)74)40-55(60)73-52-34-15-19-38-64(52)79-71-66-50-30-13-17-36-58(50)77(47-28-11-4-12-29-47)62(66)43-63(78)69(71)73/h1-43,75H.

What are the key properties of 25-(2,6-diphenylphenyl)-21,33-diphenyl-12-oxa-42-thia-21,25,29,33-tetraza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13,15,17,19,22,24(50),27,30,32(40),34,36,38,41(49),43,45,47-henicosaene?

25-(2,6-diphenylphenyl)-21,33-diphenyl-12-oxa-42-thia-21,25,29,33-tetraza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13,15,17,19,22,24(50),27,30,32(40),34,36,38,41(49),43,45,47-henicosaene has a molecular weight of 1034.86 g/mol, XLogP of 14.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 25-(2,6-diphenylphenyl)-21,33-diphenyl-12-oxa-42-thia-21,25,29,33-tetraza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.032,40.034,39.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13,15,17,19,22,24(50),27,30,32(40),34,36,38,41(49),43,45,47-henicosaene is sourced from PubChem (CID 164801867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).