25,26,27,28-tetradeuterio-35-fluoro-12,20-diphenyl-30-[3,4,5-trideuterio-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)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

C60H37B2FN2S — CID 164813796

About 25,26,27,28-tetradeuterio-35-fluoro-12,20-diphenyl-30-[3,4,5-trideuterio-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)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

25,26,27,28-tetradeuterio-35-fluoro-12,20-diphenyl-30-[3,4,5-trideuterio-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)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 164813796) has the molecular formula C60H37B2FN2S and a molecular weight of 875.76 g/mol. Its IUPAC name is 25,26,27,28-tetradeuterio-35-fluoro-12,20-diphenyl-30-[3,4,5-trideuterio-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)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: 25,26,27,28-tetradeuterio-35-fluoro-12,20-diphenyl-30-[3,4,5-trideuterio-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)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: 164813796
• Molecular Formula: C60H37B2FN2S
• Molecular Weight: 875.76 g/mol
• Exact Mass: 875.39
• IUPAC Name: 25,26,27,28-tetradeuterio-35-fluoro-12,20-diphenyl-30-[3,4,5-trideuterio-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)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: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2N2c3c([2H])c([2H])c([2H])c([2H])c3B3c4cc(-c5ccccc5)ccc4N4c5ccc(-c6ccccc6)cc5B5c6ccccc6Sc6c(F)c2c3c4c65)c([2H])c1[2H]
• InChI: InChI=1S/C60H37B2FN2S/c63-56-59-54-58-55-60(56)66-53-31-16-14-29-47(53)62(55)49-37-43(39-20-7-2-8-21-39)33-35-52(49)64(58)51-34-32-42(38-18-5-1-6-19-38)36-48(51)61(54)46-28-13-15-30-50(46)65(59)57-44(40-22-9-3-10-23-40)26-17-27-45(57)41-24-11-4-12-25-41/h1-37H/i3D,4D,9D,10D,11D,12D,13D,15D,17D,22D,23D,24D,25D,26D,27D,28D,30D
• InChIKey: FYWMVHJRQTWMHG-BKJYXIHZSA-N
• XLogP: 11.87
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.76
LogP ≤ 5	11.87
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 25,26,27,28-tetradeuterio-35-fluoro-12,20-diphenyl-30-[3,4,5-trideuterio-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)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 25,26,27,28-tetradeuterio-35-fluoro-12,20-diphenyl-30-[3,4,5-trideuterio-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)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 164813796) is 25,26,27,28-tetradeuterio-35-fluoro-12,20-diphenyl-30-[3,4,5-trideuterio-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)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 25,26,27,28-tetradeuterio-35-fluoro-12,20-diphenyl-30-[3,4,5-trideuterio-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)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 25,26,27,28-tetradeuterio-35-fluoro-12,20-diphenyl-30-[3,4,5-trideuterio-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)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 [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2N2c3c([2H])c([2H])c([2H])c([2H])c3B3c4cc(-c5ccccc5)ccc4N4c5ccc(-c6ccccc6)cc5B5c6ccccc6Sc6c(F)c2c3c4c65)c([2H])c1[2H].

What is the InChIKey of 25,26,27,28-tetradeuterio-35-fluoro-12,20-diphenyl-30-[3,4,5-trideuterio-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)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 FYWMVHJRQTWMHG-BKJYXIHZSA-N. The full InChI is InChI=1S/C60H37B2FN2S/c63-56-59-54-58-55-60(56)66-53-31-16-14-29-47(53)62(55)49-37-43(39-20-7-2-8-21-39)33-35-52(49)64(58)51-34-32-42(38-18-5-1-6-19-38)36-48(51)61(54)46-28-13-15-30-50(46)65(59)57-44(40-22-9-3-10-23-40)26-17-27-45(57)41-24-11-4-12-25-41/h1-37H/i3D,4D,9D,10D,11D,12D,13D,15D,17D,22D,23D,24D,25D,26D,27D,28D,30D.

What are the key properties of 25,26,27,28-tetradeuterio-35-fluoro-12,20-diphenyl-30-[3,4,5-trideuterio-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)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?

25,26,27,28-tetradeuterio-35-fluoro-12,20-diphenyl-30-[3,4,5-trideuterio-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)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 875.76 g/mol, XLogP of 11.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 25,26,27,28-tetradeuterio-35-fluoro-12,20-diphenyl-30-[3,4,5-trideuterio-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)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 164813796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).