21,29,38,42-tetraphenyl-25-oxa-12-thia-21,29,38,42-tetraza-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

C66H40B2N4OS — CID 164760098

About 21,29,38,42-tetraphenyl-25-oxa-12-thia-21,29,38,42-tetraza-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

21,29,38,42-tetraphenyl-25-oxa-12-thia-21,29,38,42-tetraza-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 164760098) has the molecular formula C66H40B2N4OS and a molecular weight of 958.76 g/mol. Its IUPAC name is 21,29,38,42-tetraphenyl-25-oxa-12-thia-21,29,38,42-tetraza-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: 21,29,38,42-tetraphenyl-25-oxa-12-thia-21,29,38,42-tetraza-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: 164760098
• Molecular Formula: C66H40B2N4OS
• Molecular Weight: 958.76 g/mol
• Exact Mass: 958.31
• IUPAC Name: 21,29,38,42-tetraphenyl-25-oxa-12-thia-21,29,38,42-tetraza-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(N2c3ccccc3B3c4cc5c(cc4N(c4ccccc4)c4c3c2cc2c4c3ccccc3n2-c2ccccc2)Oc2cc3c(c4c2B5c2ccccc2S4)c2ccccc2n3-c2ccccc2)cc1
• InChI: InChI=1S/C66H40B2N4OS/c1-5-21-41(22-6-1)69-51-33-17-13-29-45(51)61-55(69)38-57-63-65(61)72(44-27-11-4-12-28-44)54-39-58-50(37-49(54)67(63)47-31-15-19-35-53(47)71(57)43-25-9-3-10-26-43)68-48-32-16-20-36-60(48)74-66-62-46-30-14-18-34-52(46)70(42-23-7-2-8-24-42)56(62)40-59(73-58)64(66)68/h1-40H
• InChIKey: VNYNVIBZKHAIAT-UHFFFAOYSA-N
• XLogP: 13.05
• TPSA: 25.57 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	958.76
LogP ≤ 5	13.05
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 21,29,38,42-tetraphenyl-25-oxa-12-thia-21,29,38,42-tetraza-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 21,29,38,42-tetraphenyl-25-oxa-12-thia-21,29,38,42-tetraza-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 164760098) is 21,29,38,42-tetraphenyl-25-oxa-12-thia-21,29,38,42-tetraza-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 21,29,38,42-tetraphenyl-25-oxa-12-thia-21,29,38,42-tetraza-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 21,29,38,42-tetraphenyl-25-oxa-12-thia-21,29,38,42-tetraza-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(N2c3ccccc3B3c4cc5c(cc4N(c4ccccc4)c4c3c2cc2c4c3ccccc3n2-c2ccccc2)Oc2cc3c(c4c2B5c2ccccc2S4)c2ccccc2n3-c2ccccc2)cc1.

What is the InChIKey of 21,29,38,42-tetraphenyl-25-oxa-12-thia-21,29,38,42-tetraza-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 VNYNVIBZKHAIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H40B2N4OS/c1-5-21-41(22-6-1)69-51-33-17-13-29-45(51)61-55(69)38-57-63-65(61)72(44-27-11-4-12-28-44)54-39-58-50(37-49(54)67(63)47-31-15-19-35-53(47)71(57)43-25-9-3-10-26-43)68-48-32-16-20-36-60(48)74-66-62-46-30-14-18-34-52(46)70(42-23-7-2-8-24-42)56(62)40-59(73-58)64(66)68/h1-40H.

What are the key properties of 21,29,38,42-tetraphenyl-25-oxa-12-thia-21,29,38,42-tetraza-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?

21,29,38,42-tetraphenyl-25-oxa-12-thia-21,29,38,42-tetraza-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 958.76 g/mol, XLogP of 13.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 21,29,38,42-tetraphenyl-25-oxa-12-thia-21,29,38,42-tetraza-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 164760098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).