12,20,26-triphenyl-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(29),25,27,31(35),32-pentadecaene

C67H41B2F3N2S — CID 164813924

About 12,20,26-triphenyl-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(29),25,27,31(35),32-pentadecaene

12,20,26-triphenyl-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(29),25,27,31(35),32-pentadecaene (PubChem CID 164813924) has the molecular formula C67H41B2F3N2S and a molecular weight of 984.76 g/mol. Its IUPAC name is 12,20,26-triphenyl-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(29),25,27,31(35),32-pentadecaene.

Molecular Properties

• Compound Name: 12,20,26-triphenyl-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(29),25,27,31(35),32-pentadecaene
• PubChem CID: 164813924
• Molecular Formula: C67H41B2F3N2S
• Molecular Weight: 984.76 g/mol
• Exact Mass: 984.31
• IUPAC Name: 12,20,26-triphenyl-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(29),25,27,31(35),32-pentadecaene
• SMILES: FC(F)(F)c1cccc(-c2ccc(-c3ccccc3)cc2)c1N1c2ccc(-c3ccccc3)cc2B2c3cc(-c4ccccc4)ccc3N3c4ccc(-c5ccccc5)cc4B4c5ccccc5Sc5cc1c2c3c54
• InChI: InChI=1S/C67H41B2F3N2S/c70-67(71,72)52-25-15-24-51(47-30-28-46(29-31-47)42-16-5-1-6-17-42)65(52)74-59-37-34-50(45-22-11-4-12-23-45)40-56(59)69-55-39-49(44-20-9-3-10-21-44)33-36-58(55)73-57-35-32-48(43-18-7-2-8-19-43)38-54(57)68-53-26-13-14-27-61(53)75-62-41-60(74)63(69)66(73)64(62)68/h1-41H
• InChIKey: UMCKSQMNXIYPJU-UHFFFAOYSA-N
• XLogP: 14.42
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	984.76
LogP ≤ 5	14.42
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 12,20,26-triphenyl-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(29),25,27,31(35),32-pentadecaene?

The IUPAC name of 12,20,26-triphenyl-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(29),25,27,31(35),32-pentadecaene (CID 164813924) is 12,20,26-triphenyl-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(29),25,27,31(35),32-pentadecaene.

What is the SMILES notation for 12,20,26-triphenyl-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(29),25,27,31(35),32-pentadecaene?

The canonical SMILES for 12,20,26-triphenyl-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(29),25,27,31(35),32-pentadecaene is FC(F)(F)c1cccc(-c2ccc(-c3ccccc3)cc2)c1N1c2ccc(-c3ccccc3)cc2B2c3cc(-c4ccccc4)ccc3N3c4ccc(-c5ccccc5)cc4B4c5ccccc5Sc5cc1c2c3c54.

What is the InChIKey of 12,20,26-triphenyl-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(29),25,27,31(35),32-pentadecaene?

The InChIKey is UMCKSQMNXIYPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H41B2F3N2S/c70-67(71,72)52-25-15-24-51(47-30-28-46(29-31-47)42-16-5-1-6-17-42)65(52)74-59-37-34-50(45-22-11-4-12-23-45)40-56(59)69-55-39-49(44-20-9-3-10-21-44)33-36-58(55)73-57-35-32-48(43-18-7-2-8-19-43)38-54(57)68-53-26-13-14-27-61(53)75-62-41-60(74)63(69)66(73)64(62)68/h1-41H.

What are the key properties of 12,20,26-triphenyl-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(29),25,27,31(35),32-pentadecaene?

12,20,26-triphenyl-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(29),25,27,31(35),32-pentadecaene has a molecular weight of 984.76 g/mol, XLogP of 14.42, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 12,20,26-triphenyl-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(29),25,27,31(35),32-pentadecaene is sourced from PubChem (CID 164813924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).