30-[2,4-bis(trifluoromethyl)phenyl]-20-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-12,26-diphenyl-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

C57H36B2F6N2S — CID 174021747

About 30-[2,4-bis(trifluoromethyl)phenyl]-20-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-12,26-diphenyl-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-[2,4-bis(trifluoromethyl)phenyl]-20-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-12,26-diphenyl-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 174021747) has the molecular formula C57H36B2F6N2S and a molecular weight of 916.61 g/mol. Its IUPAC name is 30-[2,4-bis(trifluoromethyl)phenyl]-20-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-12,26-diphenyl-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-[2,4-bis(trifluoromethyl)phenyl]-20-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-12,26-diphenyl-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: 174021747
• Molecular Formula: C57H36B2F6N2S
• Molecular Weight: 916.61 g/mol
• Exact Mass: 916.27
• IUPAC Name: 30-[2,4-bis(trifluoromethyl)phenyl]-20-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-12,26-diphenyl-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: C=C/C=C\C=C(/C)c1ccc2c(c1)B1c3cc(-c4ccccc4)ccc3N(c3ccc(C(F)(F)F)cc3C(F)(F)F)c3cc4c5c(c31)N2c1ccc(-c2ccccc2)cc1B5c1ccccc1S4
• InChI: InChI=1S/C57H36B2F6N2S/c1-3-4-7-14-34(2)37-21-25-48-43(29-37)59-44-30-38(35-15-8-5-9-16-35)22-26-47(44)66(46-28-24-40(56(60,61)62)32-41(46)57(63,64)65)50-33-52-54-55(53(50)59)67(48)49-27-23-39(36-17-10-6-11-18-36)31-45(49)58(54)42-19-12-13-20-51(42)68-52/h3-33H,1H2,2H3/b7-4-,34-14+
• InChIKey: MRCJGLANMOORHS-VMKXGQRSSA-N
• XLogP: 12.58
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	916.61
LogP ≤ 5	12.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 30-[2,4-bis(trifluoromethyl)phenyl]-20-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-12,26-diphenyl-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-[2,4-bis(trifluoromethyl)phenyl]-20-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-12,26-diphenyl-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 174021747) is 30-[2,4-bis(trifluoromethyl)phenyl]-20-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-12,26-diphenyl-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-[2,4-bis(trifluoromethyl)phenyl]-20-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-12,26-diphenyl-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-[2,4-bis(trifluoromethyl)phenyl]-20-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-12,26-diphenyl-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 C=C/C=C\C=C(/C)c1ccc2c(c1)B1c3cc(-c4ccccc4)ccc3N(c3ccc(C(F)(F)F)cc3C(F)(F)F)c3cc4c5c(c31)N2c1ccc(-c2ccccc2)cc1B5c1ccccc1S4.

What is the InChIKey of 30-[2,4-bis(trifluoromethyl)phenyl]-20-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-12,26-diphenyl-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 MRCJGLANMOORHS-VMKXGQRSSA-N. The full InChI is InChI=1S/C57H36B2F6N2S/c1-3-4-7-14-34(2)37-21-25-48-43(29-37)59-44-30-38(35-15-8-5-9-16-35)22-26-47(44)66(46-28-24-40(56(60,61)62)32-41(46)57(63,64)65)50-33-52-54-55(53(50)59)67(48)49-27-23-39(36-17-10-6-11-18-36)31-45(49)58(54)42-19-12-13-20-51(42)68-52/h3-33H,1H2,2H3/b7-4-,34-14+.

What are the key properties of 30-[2,4-bis(trifluoromethyl)phenyl]-20-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-12,26-diphenyl-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-[2,4-bis(trifluoromethyl)phenyl]-20-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-12,26-diphenyl-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 916.61 g/mol, XLogP of 12.58, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 30-[2,4-bis(trifluoromethyl)phenyl]-20-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-12,26-diphenyl-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 174021747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).