20,30-diphenoxy-27-phenyl-23-thia-17,27,33-triaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2,4(24),6(48),7,9,11,13,15,18(47),19,21,25,28,30,32(45),34,36,38,40,42,44(46)-henicosaene

C60H35B2N3O2S — CID 148878155

About 20,30-diphenoxy-27-phenyl-23-thia-17,27,33-triaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2,4(24),6(48),7,9,11,13,15,18(47),19,21,25,28,30,32(45),34,36,38,40,42,44(46)-henicosaene

20,30-diphenoxy-27-phenyl-23-thia-17,27,33-triaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2,4(24),6(48),7,9,11,13,15,18(47),19,21,25,28,30,32(45),34,36,38,40,42,44(46)-henicosaene (PubChem CID 148878155) has the molecular formula C60H35B2N3O2S and a molecular weight of 883.65 g/mol. Its IUPAC name is 20,30-diphenoxy-27-phenyl-23-thia-17,27,33-triaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2,4(24),6(48),7,9,11,13,15,18(47),19,21,25,28,30,32(45),34,36,38,40,42,44(46)-henicosaene.

Molecular Properties

• Compound Name: 20,30-diphenoxy-27-phenyl-23-thia-17,27,33-triaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2,4(24),6(48),7,9,11,13,15,18(47),19,21,25,28,30,32(45),34,36,38,40,42,44(46)-henicosaene
• PubChem CID: 148878155
• Molecular Formula: C60H35B2N3O2S
• Molecular Weight: 883.65 g/mol
• Exact Mass: 883.26
• IUPAC Name: 20,30-diphenoxy-27-phenyl-23-thia-17,27,33-triaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2,4(24),6(48),7,9,11,13,15,18(47),19,21,25,28,30,32(45),34,36,38,40,42,44(46)-henicosaene
• SMILES: c1ccc(Oc2cc3c4c(c2)-n2c5ccccc5c5cccc(c52)B4c2cc4c(cc2S3)N(c2ccccc2)c2cc(Oc3ccccc3)cc3c2B4c2cccc4c5ccccc5n-3c24)cc1
• InChI: InChI=1S/C60H35B2N3O2S/c1-4-16-36(17-5-1)63-51-35-55-48(62-46-27-15-25-44-42-23-11-13-29-50(42)65(60(44)46)54-32-40(33-56(68-55)58(54)62)67-38-20-8-3-9-21-38)34-47(51)61-45-26-14-24-43-41-22-10-12-28-49(41)64(59(43)45)53-31-39(30-52(63)57(53)61)66-37-18-6-2-7-19-37/h1-35H
• InChIKey: PCNFOUNCNHILOP-UHFFFAOYSA-N
• XLogP: 11.37
• TPSA: 31.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	883.65
LogP ≤ 5	11.37
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 20,30-diphenoxy-27-phenyl-23-thia-17,27,33-triaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2,4(24),6(48),7,9,11,13,15,18(47),19,21,25,28,30,32(45),34,36,38,40,42,44(46)-henicosaene?

The IUPAC name of 20,30-diphenoxy-27-phenyl-23-thia-17,27,33-triaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2,4(24),6(48),7,9,11,13,15,18(47),19,21,25,28,30,32(45),34,36,38,40,42,44(46)-henicosaene (CID 148878155) is 20,30-diphenoxy-27-phenyl-23-thia-17,27,33-triaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2,4(24),6(48),7,9,11,13,15,18(47),19,21,25,28,30,32(45),34,36,38,40,42,44(46)-henicosaene.

What is the SMILES notation for 20,30-diphenoxy-27-phenyl-23-thia-17,27,33-triaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2,4(24),6(48),7,9,11,13,15,18(47),19,21,25,28,30,32(45),34,36,38,40,42,44(46)-henicosaene?

The canonical SMILES for 20,30-diphenoxy-27-phenyl-23-thia-17,27,33-triaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2,4(24),6(48),7,9,11,13,15,18(47),19,21,25,28,30,32(45),34,36,38,40,42,44(46)-henicosaene is c1ccc(Oc2cc3c4c(c2)-n2c5ccccc5c5cccc(c52)B4c2cc4c(cc2S3)N(c2ccccc2)c2cc(Oc3ccccc3)cc3c2B4c2cccc4c5ccccc5n-3c24)cc1.

What is the InChIKey of 20,30-diphenoxy-27-phenyl-23-thia-17,27,33-triaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2,4(24),6(48),7,9,11,13,15,18(47),19,21,25,28,30,32(45),34,36,38,40,42,44(46)-henicosaene?

The InChIKey is PCNFOUNCNHILOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H35B2N3O2S/c1-4-16-36(17-5-1)63-51-35-55-48(62-46-27-15-25-44-42-23-11-13-29-50(42)65(60(44)46)54-32-40(33-56(68-55)58(54)62)67-38-20-8-3-9-21-38)34-47(51)61-45-26-14-24-43-41-22-10-12-28-49(41)64(59(43)45)53-31-39(30-52(63)57(53)61)66-37-18-6-2-7-19-37/h1-35H.

What are the key properties of 20,30-diphenoxy-27-phenyl-23-thia-17,27,33-triaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2,4(24),6(48),7,9,11,13,15,18(47),19,21,25,28,30,32(45),34,36,38,40,42,44(46)-henicosaene?

20,30-diphenoxy-27-phenyl-23-thia-17,27,33-triaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2,4(24),6(48),7,9,11,13,15,18(47),19,21,25,28,30,32(45),34,36,38,40,42,44(46)-henicosaene has a molecular weight of 883.65 g/mol, XLogP of 11.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 20,30-diphenoxy-27-phenyl-23-thia-17,27,33-triaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2,4(24),6(48),7,9,11,13,15,18(47),19,21,25,28,30,32(45),34,36,38,40,42,44(46)-henicosaene is sourced from PubChem (CID 148878155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).