9,41-diphenyl-15,18,25,28,35-pentakis(2,4,6-trimethylphenyl)-12,22,38-trioxa-18,28,32-triaza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6(11),7,9,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39(44),40,42,46-henicosaene

C99H82B3N3O3 — CID 162713969

About 9,41-diphenyl-15,18,25,28,35-pentakis(2,4,6-trimethylphenyl)-12,22,38-trioxa-18,28,32-triaza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6(11),7,9,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39(44),40,42,46-henicosaene

9,41-diphenyl-15,18,25,28,35-pentakis(2,4,6-trimethylphenyl)-12,22,38-trioxa-18,28,32-triaza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6(11),7,9,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39(44),40,42,46-henicosaene (PubChem CID 162713969) has the molecular formula C99H82B3N3O3 and a molecular weight of 1394.20 g/mol. Its IUPAC name is 9,41-diphenyl-15,18,25,28,35-pentakis(2,4,6-trimethylphenyl)-12,22,38-trioxa-18,28,32-triaza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6(11),7,9,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39(44),40,42,46-henicosaene.

Molecular Properties

• Compound Name: 9,41-diphenyl-15,18,25,28,35-pentakis(2,4,6-trimethylphenyl)-12,22,38-trioxa-18,28,32-triaza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6(11),7,9,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39(44),40,42,46-henicosaene
• PubChem CID: 162713969
• Molecular Formula: C99H82B3N3O3
• Molecular Weight: 1394.20 g/mol
• Exact Mass: 1393.66
• IUPAC Name: 9,41-diphenyl-15,18,25,28,35-pentakis(2,4,6-trimethylphenyl)-12,22,38-trioxa-18,28,32-triaza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6(11),7,9,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39(44),40,42,46-henicosaene
• SMILES: Cc1cc(C)c(-c2cc3c4c(c2)Oc2cc(-c5ccccc5)ccc2B4c2cc4c(cc2N3)N(c2c(C)cc(C)cc2C)c2cc(-c3c(C)cc(C)cc3C)cc3c2B4c2cc4c(cc2O3)N(c2c(C)cc(C)cc2C)c2cc(-c3c(C)cc(C)cc3C)cc3c2B4c2ccc(-c4ccccc4)cc2O3)c(C)c1
• InChI: InChI=1S/C99H82B3N3O3/c1-52-30-57(6)92(58(7)31-52)71-40-81-95-89(45-71)106-86-43-69(67-22-18-16-19-23-67)26-28-74(86)100(95)76-48-77-82(50-80(76)103-81)104(98-63(12)36-55(4)37-64(98)13)85-42-73(94-61(10)34-54(3)35-62(94)11)47-91-97(85)102(77)79-49-78-83(51-88(79)108-91)105(99-65(14)38-56(5)39-66(99)15)84-41-72(93-59(8)32-53(2)33-60(93)9)46-90-96(84)101(78)75-29-27-70(44-87(75)107-90)68-24-20-17-21-25-68/h16-51,103H,1-15H3
• InChIKey: FMDBCNDJJKYOIG-UHFFFAOYSA-N
• XLogP: 20.14
• TPSA: 46.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1394.20
LogP ≤ 5	20.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9,41-diphenyl-15,18,25,28,35-pentakis(2,4,6-trimethylphenyl)-12,22,38-trioxa-18,28,32-triaza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6(11),7,9,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39(44),40,42,46-henicosaene?

The IUPAC name of 9,41-diphenyl-15,18,25,28,35-pentakis(2,4,6-trimethylphenyl)-12,22,38-trioxa-18,28,32-triaza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6(11),7,9,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39(44),40,42,46-henicosaene (CID 162713969) is 9,41-diphenyl-15,18,25,28,35-pentakis(2,4,6-trimethylphenyl)-12,22,38-trioxa-18,28,32-triaza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6(11),7,9,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39(44),40,42,46-henicosaene.

What is the SMILES notation for 9,41-diphenyl-15,18,25,28,35-pentakis(2,4,6-trimethylphenyl)-12,22,38-trioxa-18,28,32-triaza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6(11),7,9,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39(44),40,42,46-henicosaene?

The canonical SMILES for 9,41-diphenyl-15,18,25,28,35-pentakis(2,4,6-trimethylphenyl)-12,22,38-trioxa-18,28,32-triaza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6(11),7,9,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39(44),40,42,46-henicosaene is Cc1cc(C)c(-c2cc3c4c(c2)Oc2cc(-c5ccccc5)ccc2B4c2cc4c(cc2N3)N(c2c(C)cc(C)cc2C)c2cc(-c3c(C)cc(C)cc3C)cc3c2B4c2cc4c(cc2O3)N(c2c(C)cc(C)cc2C)c2cc(-c3c(C)cc(C)cc3C)cc3c2B4c2ccc(-c4ccccc4)cc2O3)c(C)c1.

What is the InChIKey of 9,41-diphenyl-15,18,25,28,35-pentakis(2,4,6-trimethylphenyl)-12,22,38-trioxa-18,28,32-triaza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6(11),7,9,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39(44),40,42,46-henicosaene?

The InChIKey is FMDBCNDJJKYOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C99H82B3N3O3/c1-52-30-57(6)92(58(7)31-52)71-40-81-95-89(45-71)106-86-43-69(67-22-18-16-19-23-67)26-28-74(86)100(95)76-48-77-82(50-80(76)103-81)104(98-63(12)36-55(4)37-64(98)13)85-42-73(94-61(10)34-54(3)35-62(94)11)47-91-97(85)102(77)79-49-78-83(51-88(79)108-91)105(99-65(14)38-56(5)39-66(99)15)84-41-72(93-59(8)32-53(2)33-60(93)9)46-90-96(84)101(78)75-29-27-70(44-87(75)107-90)68-24-20-17-21-25-68/h16-51,103H,1-15H3.

What are the key properties of 9,41-diphenyl-15,18,25,28,35-pentakis(2,4,6-trimethylphenyl)-12,22,38-trioxa-18,28,32-triaza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6(11),7,9,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39(44),40,42,46-henicosaene?

9,41-diphenyl-15,18,25,28,35-pentakis(2,4,6-trimethylphenyl)-12,22,38-trioxa-18,28,32-triaza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6(11),7,9,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39(44),40,42,46-henicosaene has a molecular weight of 1394.20 g/mol, XLogP of 20.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9,41-diphenyl-15,18,25,28,35-pentakis(2,4,6-trimethylphenyl)-12,22,38-trioxa-18,28,32-triaza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6(11),7,9,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39(44),40,42,46-henicosaene is sourced from PubChem (CID 162713969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).