30-(2,6-difluorophenyl)-35-(2-phenylphenyl)-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),3,5,7,10,12,14,17,19,21,24,26,28,31(35),32-pentadecaene

C48H28B2F2N2S — CID 164813776

About 30-(2,6-difluorophenyl)-35-(2-phenylphenyl)-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),3,5,7,10,12,14,17,19,21,24,26,28,31(35),32-pentadecaene

30-(2,6-difluorophenyl)-35-(2-phenylphenyl)-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),3,5,7,10,12,14,17,19,21,24,26,28,31(35),32-pentadecaene (PubChem CID 164813776) has the molecular formula C48H28B2F2N2S and a molecular weight of 724.45 g/mol. Its IUPAC name is 30-(2,6-difluorophenyl)-35-(2-phenylphenyl)-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),3,5,7,10,12,14,17,19,21,24,26,28,31(35),32-pentadecaene.

Molecular Properties

• Compound Name: 30-(2,6-difluorophenyl)-35-(2-phenylphenyl)-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),3,5,7,10,12,14,17,19,21,24,26,28,31(35),32-pentadecaene
• PubChem CID: 164813776
• Molecular Formula: C48H28B2F2N2S
• Molecular Weight: 724.45 g/mol
• Exact Mass: 724.21
• IUPAC Name: 30-(2,6-difluorophenyl)-35-(2-phenylphenyl)-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),3,5,7,10,12,14,17,19,21,24,26,28,31(35),32-pentadecaene
• SMILES: Fc1cccc(F)c1N1c2ccccc2B2c3ccccc3N3c4ccccc4B4c5ccccc5Sc5c4c3c2c1c5-c1ccccc1-c1ccccc1
• InChI: InChI=1S/C48H28B2F2N2S/c51-36-23-14-24-37(52)45(36)54-40-27-12-8-21-34(40)49-32-19-6-10-25-38(32)53-39-26-11-7-20-33(39)50-35-22-9-13-28-41(35)55-48-42(46(54)43(49)47(53)44(48)50)31-18-5-4-17-30(31)29-15-2-1-3-16-29/h1-28H
• InChIKey: MPVSHTLAFGPEOM-UHFFFAOYSA-N
• XLogP: 8.68
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.45
LogP ≤ 5	8.68
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 30-(2,6-difluorophenyl)-35-(2-phenylphenyl)-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),3,5,7,10,12,14,17,19,21,24,26,28,31(35),32-pentadecaene?

The IUPAC name of 30-(2,6-difluorophenyl)-35-(2-phenylphenyl)-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),3,5,7,10,12,14,17,19,21,24,26,28,31(35),32-pentadecaene (CID 164813776) is 30-(2,6-difluorophenyl)-35-(2-phenylphenyl)-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),3,5,7,10,12,14,17,19,21,24,26,28,31(35),32-pentadecaene.

What is the SMILES notation for 30-(2,6-difluorophenyl)-35-(2-phenylphenyl)-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),3,5,7,10,12,14,17,19,21,24,26,28,31(35),32-pentadecaene?

The canonical SMILES for 30-(2,6-difluorophenyl)-35-(2-phenylphenyl)-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),3,5,7,10,12,14,17,19,21,24,26,28,31(35),32-pentadecaene is Fc1cccc(F)c1N1c2ccccc2B2c3ccccc3N3c4ccccc4B4c5ccccc5Sc5c4c3c2c1c5-c1ccccc1-c1ccccc1.

What is the InChIKey of 30-(2,6-difluorophenyl)-35-(2-phenylphenyl)-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),3,5,7,10,12,14,17,19,21,24,26,28,31(35),32-pentadecaene?

The InChIKey is MPVSHTLAFGPEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28B2F2N2S/c51-36-23-14-24-37(52)45(36)54-40-27-12-8-21-34(40)49-32-19-6-10-25-38(32)53-39-26-11-7-20-33(39)50-35-22-9-13-28-41(35)55-48-42(46(54)43(49)47(53)44(48)50)31-18-5-4-17-30(31)29-15-2-1-3-16-29/h1-28H.

What are the key properties of 30-(2,6-difluorophenyl)-35-(2-phenylphenyl)-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),3,5,7,10,12,14,17,19,21,24,26,28,31(35),32-pentadecaene?

30-(2,6-difluorophenyl)-35-(2-phenylphenyl)-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),3,5,7,10,12,14,17,19,21,24,26,28,31(35),32-pentadecaene has a molecular weight of 724.45 g/mol, XLogP of 8.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 30-(2,6-difluorophenyl)-35-(2-phenylphenyl)-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),3,5,7,10,12,14,17,19,21,24,26,28,31(35),32-pentadecaene is sourced from PubChem (CID 164813776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).