35-(2-phenylphenyl)-12,20,26-tri(propan-2-yl)-30-[2-(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(35),3,5,7,10(15),11,13,17(22),18,20,24(29),25,27,31,33-pentadecaene

C58H47B2F3N2S — CID 174021672

About 35-(2-phenylphenyl)-12,20,26-tri(propan-2-yl)-30-[2-(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(35),3,5,7,10(15),11,13,17(22),18,20,24(29),25,27,31,33-pentadecaene

35-(2-phenylphenyl)-12,20,26-tri(propan-2-yl)-30-[2-(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(35),3,5,7,10(15),11,13,17(22),18,20,24(29),25,27,31,33-pentadecaene (PubChem CID 174021672) has the molecular formula C58H47B2F3N2S and a molecular weight of 882.71 g/mol. Its IUPAC name is 35-(2-phenylphenyl)-12,20,26-tri(propan-2-yl)-30-[2-(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(35),3,5,7,10(15),11,13,17(22),18,20,24(29),25,27,31,33-pentadecaene.

Molecular Properties

• Compound Name: 35-(2-phenylphenyl)-12,20,26-tri(propan-2-yl)-30-[2-(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(35),3,5,7,10(15),11,13,17(22),18,20,24(29),25,27,31,33-pentadecaene
• PubChem CID: 174021672
• Molecular Formula: C58H47B2F3N2S
• Molecular Weight: 882.71 g/mol
• Exact Mass: 882.36
• IUPAC Name: 35-(2-phenylphenyl)-12,20,26-tri(propan-2-yl)-30-[2-(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(35),3,5,7,10(15),11,13,17(22),18,20,24(29),25,27,31,33-pentadecaene
• SMILES: CC(C)c1ccc2c(c1)B1c3ccccc3Sc3c1c1c4c(c3-c3ccccc3-c3ccccc3)N(c3ccccc3C(F)(F)F)c3ccc(C(C)C)cc3B4c3cc(C(C)C)ccc3N21
• InChI: InChI=1S/C58H47B2F3N2S/c1-33(2)37-25-28-49-44(30-37)59-43-21-13-15-23-51(43)66-57-52(41-19-11-10-18-40(41)36-16-8-7-9-17-36)55-53-56(54(57)59)65(49)50-29-26-39(35(5)6)32-46(50)60(53)45-31-38(34(3)4)24-27-48(45)64(55)47-22-14-12-20-42(47)58(61,62)63/h7-35H,1-6H3
• InChIKey: HCBAAMQUVNYLDO-UHFFFAOYSA-N
• XLogP: 12.79
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	882.71
LogP ≤ 5	12.79
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 35-(2-phenylphenyl)-12,20,26-tri(propan-2-yl)-30-[2-(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(35),3,5,7,10(15),11,13,17(22),18,20,24(29),25,27,31,33-pentadecaene?

The IUPAC name of 35-(2-phenylphenyl)-12,20,26-tri(propan-2-yl)-30-[2-(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(35),3,5,7,10(15),11,13,17(22),18,20,24(29),25,27,31,33-pentadecaene (CID 174021672) is 35-(2-phenylphenyl)-12,20,26-tri(propan-2-yl)-30-[2-(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(35),3,5,7,10(15),11,13,17(22),18,20,24(29),25,27,31,33-pentadecaene.

What is the SMILES notation for 35-(2-phenylphenyl)-12,20,26-tri(propan-2-yl)-30-[2-(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(35),3,5,7,10(15),11,13,17(22),18,20,24(29),25,27,31,33-pentadecaene?

The canonical SMILES for 35-(2-phenylphenyl)-12,20,26-tri(propan-2-yl)-30-[2-(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(35),3,5,7,10(15),11,13,17(22),18,20,24(29),25,27,31,33-pentadecaene is CC(C)c1ccc2c(c1)B1c3ccccc3Sc3c1c1c4c(c3-c3ccccc3-c3ccccc3)N(c3ccccc3C(F)(F)F)c3ccc(C(C)C)cc3B4c3cc(C(C)C)ccc3N21.

What is the InChIKey of 35-(2-phenylphenyl)-12,20,26-tri(propan-2-yl)-30-[2-(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(35),3,5,7,10(15),11,13,17(22),18,20,24(29),25,27,31,33-pentadecaene?

The InChIKey is HCBAAMQUVNYLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H47B2F3N2S/c1-33(2)37-25-28-49-44(30-37)59-43-21-13-15-23-51(43)66-57-52(41-19-11-10-18-40(41)36-16-8-7-9-17-36)55-53-56(54(57)59)65(49)50-29-26-39(35(5)6)32-46(50)60(53)45-31-38(34(3)4)24-27-48(45)64(55)47-22-14-12-20-42(47)58(61,62)63/h7-35H,1-6H3.

What are the key properties of 35-(2-phenylphenyl)-12,20,26-tri(propan-2-yl)-30-[2-(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(35),3,5,7,10(15),11,13,17(22),18,20,24(29),25,27,31,33-pentadecaene?

35-(2-phenylphenyl)-12,20,26-tri(propan-2-yl)-30-[2-(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(35),3,5,7,10(15),11,13,17(22),18,20,24(29),25,27,31,33-pentadecaene has a molecular weight of 882.71 g/mol, XLogP of 12.79, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 35-(2-phenylphenyl)-12,20,26-tri(propan-2-yl)-30-[2-(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(35),3,5,7,10(15),11,13,17(22),18,20,24(29),25,27,31,33-pentadecaene is sourced from PubChem (CID 174021672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).