15,18,22,25,28,35-hexakis(2,4,6-trimethylphenyl)-12,38-dioxa-14,16,18,22,24,26,28,32,34,36-decaza-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),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene

C90H79B3N10O2 — CID 170661315

About 15,18,22,25,28,35-hexakis(2,4,6-trimethylphenyl)-12,38-dioxa-14,16,18,22,24,26,28,32,34,36-decaza-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),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene

15,18,22,25,28,35-hexakis(2,4,6-trimethylphenyl)-12,38-dioxa-14,16,18,22,24,26,28,32,34,36-decaza-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),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene (PubChem CID 170661315) has the molecular formula C90H79B3N10O2 and a molecular weight of 1365.13 g/mol. Its IUPAC name is 15,18,22,25,28,35-hexakis(2,4,6-trimethylphenyl)-12,38-dioxa-14,16,18,22,24,26,28,32,34,36-decaza-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),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene.

Molecular Properties

• Compound Name: 15,18,22,25,28,35-hexakis(2,4,6-trimethylphenyl)-12,38-dioxa-14,16,18,22,24,26,28,32,34,36-decaza-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),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene
• PubChem CID: 170661315
• Molecular Formula: C90H79B3N10O2
• Molecular Weight: 1365.13 g/mol
• Exact Mass: 1364.67
• IUPAC Name: 15,18,22,25,28,35-hexakis(2,4,6-trimethylphenyl)-12,38-dioxa-14,16,18,22,24,26,28,32,34,36-decaza-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),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene
• SMILES: Cc1cc(C)c(-c2nc3c4c(n2)Oc2ccccc2B4c2cc4c(cc2N3)N(c2c(C)cc(C)cc2C)c2nc(-c3c(C)cc(C)cc3C)nc3c2B4c2cc4c(cc2N3c2c(C)cc(C)cc2C)N(c2c(C)cc(C)cc2C)c2nc(-c3c(C)cc(C)cc3C)nc3c2B4c2ccccc2O3)c(C)c1
• InChI: InChI=1S/C90H79B3N10O2/c1-43-27-49(7)73(50(8)28-43)82-95-85-76-89(99-82)104-71-25-21-19-23-61(71)91(76)63-39-64-68(41-67(63)94-85)101(79-55(13)33-46(4)34-56(79)14)86-77-87(97-83(96-86)74-51(9)29-44(2)30-52(74)10)102(80-57(15)35-47(5)36-58(80)16)70-42-69-65(40-66(70)93(64)77)92-62-24-20-22-26-72(62)105-90-78(92)88(103(69)81-59(17)37-48(6)38-60(81)18)98-84(100-90)75-53(11)31-45(3)32-54(75)12/h19-42H,1-18H3,(H,94,95,99)
• InChIKey: NWFXCMLSTDLPMW-UHFFFAOYSA-N
• XLogP: 15.78
• TPSA: 117.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1365.13
LogP ≤ 5	15.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15,18,22,25,28,35-hexakis(2,4,6-trimethylphenyl)-12,38-dioxa-14,16,18,22,24,26,28,32,34,36-decaza-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),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene?

The IUPAC name of 15,18,22,25,28,35-hexakis(2,4,6-trimethylphenyl)-12,38-dioxa-14,16,18,22,24,26,28,32,34,36-decaza-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),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene (CID 170661315) is 15,18,22,25,28,35-hexakis(2,4,6-trimethylphenyl)-12,38-dioxa-14,16,18,22,24,26,28,32,34,36-decaza-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),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene.

What is the SMILES notation for 15,18,22,25,28,35-hexakis(2,4,6-trimethylphenyl)-12,38-dioxa-14,16,18,22,24,26,28,32,34,36-decaza-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),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene?

The canonical SMILES for 15,18,22,25,28,35-hexakis(2,4,6-trimethylphenyl)-12,38-dioxa-14,16,18,22,24,26,28,32,34,36-decaza-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),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene is Cc1cc(C)c(-c2nc3c4c(n2)Oc2ccccc2B4c2cc4c(cc2N3)N(c2c(C)cc(C)cc2C)c2nc(-c3c(C)cc(C)cc3C)nc3c2B4c2cc4c(cc2N3c2c(C)cc(C)cc2C)N(c2c(C)cc(C)cc2C)c2nc(-c3c(C)cc(C)cc3C)nc3c2B4c2ccccc2O3)c(C)c1.

What is the InChIKey of 15,18,22,25,28,35-hexakis(2,4,6-trimethylphenyl)-12,38-dioxa-14,16,18,22,24,26,28,32,34,36-decaza-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),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene?

The InChIKey is NWFXCMLSTDLPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H79B3N10O2/c1-43-27-49(7)73(50(8)28-43)82-95-85-76-89(99-82)104-71-25-21-19-23-61(71)91(76)63-39-64-68(41-67(63)94-85)101(79-55(13)33-46(4)34-56(79)14)86-77-87(97-83(96-86)74-51(9)29-44(2)30-52(74)10)102(80-57(15)35-47(5)36-58(80)16)70-42-69-65(40-66(70)93(64)77)92-62-24-20-22-26-72(62)105-90-78(92)88(103(69)81-59(17)37-48(6)38-60(81)18)98-84(100-90)75-53(11)31-45(3)32-54(75)12/h19-42H,1-18H3,(H,94,95,99).

What are the key properties of 15,18,22,25,28,35-hexakis(2,4,6-trimethylphenyl)-12,38-dioxa-14,16,18,22,24,26,28,32,34,36-decaza-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),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene?

15,18,22,25,28,35-hexakis(2,4,6-trimethylphenyl)-12,38-dioxa-14,16,18,22,24,26,28,32,34,36-decaza-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),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene has a molecular weight of 1365.13 g/mol, XLogP of 15.78, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 15,18,22,25,28,35-hexakis(2,4,6-trimethylphenyl)-12,38-dioxa-14,16,18,22,24,26,28,32,34,36-decaza-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),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene is sourced from PubChem (CID 170661315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).