21,29,38-triphenyl-25-oxa-12,42-dithia-21,29,38-triaza-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

C60H35B2N3OS2 — CID 164760119

About 21,29,38-triphenyl-25-oxa-12,42-dithia-21,29,38-triaza-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-triphenyl-25-oxa-12,42-dithia-21,29,38-triaza-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 164760119) has the molecular formula C60H35B2N3OS2 and a molecular weight of 899.72 g/mol. Its IUPAC name is 21,29,38-triphenyl-25-oxa-12,42-dithia-21,29,38-triaza-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-triphenyl-25-oxa-12,42-dithia-21,29,38-triaza-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: 164760119
• Molecular Formula: C60H35B2N3OS2
• Molecular Weight: 899.72 g/mol
• Exact Mass: 899.24
• IUPAC Name: 21,29,38-triphenyl-25-oxa-12,42-dithia-21,29,38-triaza-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(cc3B3c5ccccc5Sc5cc6c(c2c53)c2ccccc2n6-c2ccccc2)B2c3ccccc3Sc3c2c(cc2c3c3ccccc3n2-c2ccccc2)O4)cc1
• InChI: InChI=1S/C60H35B2N3OS2/c1-4-18-36(19-5-1)63-46-29-15-11-25-40(46)56-48(63)34-51-57-60(56)68-53-31-17-13-27-42(53)62(57)44-32-43-47(33-50(44)66-51)65(38-22-8-3-9-23-38)59-55-39-24-10-14-28-45(39)64(37-20-6-2-7-21-37)49(55)35-54-58(59)61(43)41-26-12-16-30-52(41)67-54/h1-35H
• InChIKey: FZYPKSPOKOIVLJ-UHFFFAOYSA-N
• XLogP: 11.73
• TPSA: 22.33 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.72
LogP ≤ 5	11.73
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-triphenyl-25-oxa-12,42-dithia-21,29,38-triaza-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-triphenyl-25-oxa-12,42-dithia-21,29,38-triaza-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 164760119) is 21,29,38-triphenyl-25-oxa-12,42-dithia-21,29,38-triaza-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-triphenyl-25-oxa-12,42-dithia-21,29,38-triaza-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-triphenyl-25-oxa-12,42-dithia-21,29,38-triaza-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(cc3B3c5ccccc5Sc5cc6c(c2c53)c2ccccc2n6-c2ccccc2)B2c3ccccc3Sc3c2c(cc2c3c3ccccc3n2-c2ccccc2)O4)cc1.

What is the InChIKey of 21,29,38-triphenyl-25-oxa-12,42-dithia-21,29,38-triaza-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 FZYPKSPOKOIVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H35B2N3OS2/c1-4-18-36(19-5-1)63-46-29-15-11-25-40(46)56-48(63)34-51-57-60(56)68-53-31-17-13-27-42(53)62(57)44-32-43-47(33-50(44)66-51)65(38-22-8-3-9-23-38)59-55-39-24-10-14-28-45(39)64(37-20-6-2-7-21-37)49(55)35-54-58(59)61(43)41-26-12-16-30-52(41)67-54/h1-35H.

What are the key properties of 21,29,38-triphenyl-25-oxa-12,42-dithia-21,29,38-triaza-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-triphenyl-25-oxa-12,42-dithia-21,29,38-triaza-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 899.72 g/mol, XLogP of 11.73, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 21,29,38-triphenyl-25-oxa-12,42-dithia-21,29,38-triaza-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 164760119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).