30-[2-fluoro-6-(4-phenylphenyl)phenyl]-12,20,26-tri(propan-2-yl)-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

C57H47B2FN2S — CID 164813893

About 30-[2-fluoro-6-(4-phenylphenyl)phenyl]-12,20,26-tri(propan-2-yl)-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

30-[2-fluoro-6-(4-phenylphenyl)phenyl]-12,20,26-tri(propan-2-yl)-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 164813893) has the molecular formula C57H47B2FN2S and a molecular weight of 832.71 g/mol. Its IUPAC name is 30-[2-fluoro-6-(4-phenylphenyl)phenyl]-12,20,26-tri(propan-2-yl)-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: 30-[2-fluoro-6-(4-phenylphenyl)phenyl]-12,20,26-tri(propan-2-yl)-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: 164813893
• Molecular Formula: C57H47B2FN2S
• Molecular Weight: 832.71 g/mol
• Exact Mass: 832.36
• IUPAC Name: 30-[2-fluoro-6-(4-phenylphenyl)phenyl]-12,20,26-tri(propan-2-yl)-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: CC(C)c1ccc2c(c1)B1c3cc(C(C)C)ccc3N3c4ccc(C(C)C)cc4B4c5ccccc5Sc5cc(c1c3c54)N2c1c(F)cccc1-c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C57H47B2FN2S/c1-33(2)39-23-26-48-44(29-39)58-43-16-10-11-18-52(43)63-53-32-51-54-57(55(53)58)61(48)49-27-24-40(34(3)4)30-45(49)59(54)46-31-41(35(5)6)25-28-50(46)62(51)56-42(15-12-17-47(56)60)38-21-19-37(20-22-38)36-13-8-7-9-14-36/h7-35H,1-6H3
• InChIKey: SSKUXPOBNLZJGT-UHFFFAOYSA-N
• XLogP: 11.91
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.71
LogP ≤ 5	11.91
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-fluoro-6-(4-phenylphenyl)phenyl]-12,20,26-tri(propan-2-yl)-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 30-[2-fluoro-6-(4-phenylphenyl)phenyl]-12,20,26-tri(propan-2-yl)-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 164813893) is 30-[2-fluoro-6-(4-phenylphenyl)phenyl]-12,20,26-tri(propan-2-yl)-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 30-[2-fluoro-6-(4-phenylphenyl)phenyl]-12,20,26-tri(propan-2-yl)-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 30-[2-fluoro-6-(4-phenylphenyl)phenyl]-12,20,26-tri(propan-2-yl)-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 CC(C)c1ccc2c(c1)B1c3cc(C(C)C)ccc3N3c4ccc(C(C)C)cc4B4c5ccccc5Sc5cc(c1c3c54)N2c1c(F)cccc1-c1ccc(-c2ccccc2)cc1.

What is the InChIKey of 30-[2-fluoro-6-(4-phenylphenyl)phenyl]-12,20,26-tri(propan-2-yl)-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 SSKUXPOBNLZJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H47B2FN2S/c1-33(2)39-23-26-48-44(29-39)58-43-16-10-11-18-52(43)63-53-32-51-54-57(55(53)58)61(48)49-27-24-40(34(3)4)30-45(49)59(54)46-31-41(35(5)6)25-28-50(46)62(51)56-42(15-12-17-47(56)60)38-21-19-37(20-22-38)36-13-8-7-9-14-36/h7-35H,1-6H3.

What are the key properties of 30-[2-fluoro-6-(4-phenylphenyl)phenyl]-12,20,26-tri(propan-2-yl)-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?

30-[2-fluoro-6-(4-phenylphenyl)phenyl]-12,20,26-tri(propan-2-yl)-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 832.71 g/mol, XLogP of 11.91, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 30-[2-fluoro-6-(4-phenylphenyl)phenyl]-12,20,26-tri(propan-2-yl)-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 164813893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).