12,20-diphenyl-30-[2-(4-phenylphenyl)-6-(trifluoromethyl)phenyl]-2-thia-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10(15),11,13,17(22),18,20,24,26,28,31(35),32-pentadecaene

C61H37B2F3N2S — CID 164813901

About 12,20-diphenyl-30-[2-(4-phenylphenyl)-6-(trifluoromethyl)phenyl]-2-thia-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10(15),11,13,17(22),18,20,24,26,28,31(35),32-pentadecaene

12,20-diphenyl-30-[2-(4-phenylphenyl)-6-(trifluoromethyl)phenyl]-2-thia-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10(15),11,13,17(22),18,20,24,26,28,31(35),32-pentadecaene (PubChem CID 164813901) has the molecular formula C61H37B2F3N2S and a molecular weight of 908.67 g/mol. Its IUPAC name is 12,20-diphenyl-30-[2-(4-phenylphenyl)-6-(trifluoromethyl)phenyl]-2-thia-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10(15),11,13,17(22),18,20,24,26,28,31(35),32-pentadecaene.

Molecular Properties

• Compound Name: 12,20-diphenyl-30-[2-(4-phenylphenyl)-6-(trifluoromethyl)phenyl]-2-thia-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10(15),11,13,17(22),18,20,24,26,28,31(35),32-pentadecaene
• PubChem CID: 164813901
• Molecular Formula: C61H37B2F3N2S
• Molecular Weight: 908.67 g/mol
• Exact Mass: 908.28
• IUPAC Name: 12,20-diphenyl-30-[2-(4-phenylphenyl)-6-(trifluoromethyl)phenyl]-2-thia-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10(15),11,13,17(22),18,20,24,26,28,31(35),32-pentadecaene
• SMILES: FC(F)(F)c1cccc(-c2ccc(-c3ccccc3)cc2)c1N1c2ccccc2B2c3cc(-c4ccccc4)ccc3N3c4ccc(-c5ccccc5)cc4B4c5ccccc5Sc5cc1c2c3c54
• InChI: InChI=1S/C61H37B2F3N2S/c64-61(65,66)46-22-14-21-45(42-29-27-41(28-30-42)38-15-4-1-5-16-38)59(46)68-51-25-12-10-23-47(51)62-49-35-43(39-17-6-2-7-18-39)31-33-52(49)67-53-34-32-44(40-19-8-3-9-20-40)36-50(53)63-48-24-11-13-26-55(48)69-56-37-54(68)57(62)60(67)58(56)63/h1-37H
• InChIKey: CBNLPDMWBOGQPX-UHFFFAOYSA-N
• XLogP: 12.75
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	908.67
LogP ≤ 5	12.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12,20-diphenyl-30-[2-(4-phenylphenyl)-6-(trifluoromethyl)phenyl]-2-thia-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10(15),11,13,17(22),18,20,24,26,28,31(35),32-pentadecaene?

The IUPAC name of 12,20-diphenyl-30-[2-(4-phenylphenyl)-6-(trifluoromethyl)phenyl]-2-thia-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10(15),11,13,17(22),18,20,24,26,28,31(35),32-pentadecaene (CID 164813901) is 12,20-diphenyl-30-[2-(4-phenylphenyl)-6-(trifluoromethyl)phenyl]-2-thia-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10(15),11,13,17(22),18,20,24,26,28,31(35),32-pentadecaene.

What is the SMILES notation for 12,20-diphenyl-30-[2-(4-phenylphenyl)-6-(trifluoromethyl)phenyl]-2-thia-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10(15),11,13,17(22),18,20,24,26,28,31(35),32-pentadecaene?

The canonical SMILES for 12,20-diphenyl-30-[2-(4-phenylphenyl)-6-(trifluoromethyl)phenyl]-2-thia-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10(15),11,13,17(22),18,20,24,26,28,31(35),32-pentadecaene is FC(F)(F)c1cccc(-c2ccc(-c3ccccc3)cc2)c1N1c2ccccc2B2c3cc(-c4ccccc4)ccc3N3c4ccc(-c5ccccc5)cc4B4c5ccccc5Sc5cc1c2c3c54.

What is the InChIKey of 12,20-diphenyl-30-[2-(4-phenylphenyl)-6-(trifluoromethyl)phenyl]-2-thia-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10(15),11,13,17(22),18,20,24,26,28,31(35),32-pentadecaene?

The InChIKey is CBNLPDMWBOGQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H37B2F3N2S/c64-61(65,66)46-22-14-21-45(42-29-27-41(28-30-42)38-15-4-1-5-16-38)59(46)68-51-25-12-10-23-47(51)62-49-35-43(39-17-6-2-7-18-39)31-33-52(49)67-53-34-32-44(40-19-8-3-9-20-40)36-50(53)63-48-24-11-13-26-55(48)69-56-37-54(68)57(62)60(67)58(56)63/h1-37H.

What are the key properties of 12,20-diphenyl-30-[2-(4-phenylphenyl)-6-(trifluoromethyl)phenyl]-2-thia-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10(15),11,13,17(22),18,20,24,26,28,31(35),32-pentadecaene?

12,20-diphenyl-30-[2-(4-phenylphenyl)-6-(trifluoromethyl)phenyl]-2-thia-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10(15),11,13,17(22),18,20,24,26,28,31(35),32-pentadecaene has a molecular weight of 908.67 g/mol, XLogP of 12.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 12,20-diphenyl-30-[2-(4-phenylphenyl)-6-(trifluoromethyl)phenyl]-2-thia-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10(15),11,13,17(22),18,20,24,26,28,31(35),32-pentadecaene is sourced from PubChem (CID 164813901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).