15,25,28,35-tetrakis(2,4,6-trimethylphenyl)-12,18,22,32,38-pentaoxa-28-aza-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(51),14,16,19,23,25,27(49),29(48),30,33,35,37(50),39,41,43,46-henicosaene

C78H62B3NO5 — CID 162714021

About 15,25,28,35-tetrakis(2,4,6-trimethylphenyl)-12,18,22,32,38-pentaoxa-28-aza-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(51),14,16,19,23,25,27(49),29(48),30,33,35,37(50),39,41,43,46-henicosaene

15,25,28,35-tetrakis(2,4,6-trimethylphenyl)-12,18,22,32,38-pentaoxa-28-aza-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(51),14,16,19,23,25,27(49),29(48),30,33,35,37(50),39,41,43,46-henicosaene (PubChem CID 162714021) has the molecular formula C78H62B3NO5 and a molecular weight of 1125.79 g/mol. Its IUPAC name is 15,25,28,35-tetrakis(2,4,6-trimethylphenyl)-12,18,22,32,38-pentaoxa-28-aza-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(51),14,16,19,23,25,27(49),29(48),30,33,35,37(50),39,41,43,46-henicosaene.

Molecular Properties

• Compound Name: 15,25,28,35-tetrakis(2,4,6-trimethylphenyl)-12,18,22,32,38-pentaoxa-28-aza-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(51),14,16,19,23,25,27(49),29(48),30,33,35,37(50),39,41,43,46-henicosaene
• PubChem CID: 162714021
• Molecular Formula: C78H62B3NO5
• Molecular Weight: 1125.79 g/mol
• Exact Mass: 1125.49
• IUPAC Name: 15,25,28,35-tetrakis(2,4,6-trimethylphenyl)-12,18,22,32,38-pentaoxa-28-aza-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(51),14,16,19,23,25,27(49),29(48),30,33,35,37(50),39,41,43,46-henicosaene
• SMILES: Cc1cc(C)c(-c2cc3c4c(c2)Oc2cc5c(cc2B4c2ccccc2O3)B2c3cc4c(cc3N(c3c(C)cc(C)cc3C)c3cc(-c6c(C)cc(C)cc6C)cc(c32)O5)Oc2cc(-c3c(C)cc(C)cc3C)cc3c2B4c2ccccc2O3)c(C)c1
• InChI: InChI=1S/C78H62B3NO5/c1-39-21-43(5)72(44(6)22-39)51-29-61-75-67(30-51)86-66-38-65-58(80-55-18-14-16-20-63(55)84-69-32-53(34-71(87-65)77(69)80)74-47(9)25-41(3)26-48(74)10)36-59(66)81(75)56-35-57-64(37-60(56)82(61)78-49(11)27-42(4)28-50(78)12)85-70-33-52(73-45(7)23-40(2)24-46(73)8)31-68-76(70)79(57)54-17-13-15-19-62(54)83-68/h13-38H,1-12H3
• InChIKey: FLMAYIGHMDTMOD-UHFFFAOYSA-N
• XLogP: 14.25
• TPSA: 49.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1125.79
LogP ≤ 5	14.25
H-Bond Donors ≤ 5	0
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 15,25,28,35-tetrakis(2,4,6-trimethylphenyl)-12,18,22,32,38-pentaoxa-28-aza-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(51),14,16,19,23,25,27(49),29(48),30,33,35,37(50),39,41,43,46-henicosaene?

The IUPAC name of 15,25,28,35-tetrakis(2,4,6-trimethylphenyl)-12,18,22,32,38-pentaoxa-28-aza-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(51),14,16,19,23,25,27(49),29(48),30,33,35,37(50),39,41,43,46-henicosaene (CID 162714021) is 15,25,28,35-tetrakis(2,4,6-trimethylphenyl)-12,18,22,32,38-pentaoxa-28-aza-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(51),14,16,19,23,25,27(49),29(48),30,33,35,37(50),39,41,43,46-henicosaene.

What is the SMILES notation for 15,25,28,35-tetrakis(2,4,6-trimethylphenyl)-12,18,22,32,38-pentaoxa-28-aza-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(51),14,16,19,23,25,27(49),29(48),30,33,35,37(50),39,41,43,46-henicosaene?

The canonical SMILES for 15,25,28,35-tetrakis(2,4,6-trimethylphenyl)-12,18,22,32,38-pentaoxa-28-aza-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(51),14,16,19,23,25,27(49),29(48),30,33,35,37(50),39,41,43,46-henicosaene is Cc1cc(C)c(-c2cc3c4c(c2)Oc2cc5c(cc2B4c2ccccc2O3)B2c3cc4c(cc3N(c3c(C)cc(C)cc3C)c3cc(-c6c(C)cc(C)cc6C)cc(c32)O5)Oc2cc(-c3c(C)cc(C)cc3C)cc3c2B4c2ccccc2O3)c(C)c1.

What is the InChIKey of 15,25,28,35-tetrakis(2,4,6-trimethylphenyl)-12,18,22,32,38-pentaoxa-28-aza-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(51),14,16,19,23,25,27(49),29(48),30,33,35,37(50),39,41,43,46-henicosaene?

The InChIKey is FLMAYIGHMDTMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H62B3NO5/c1-39-21-43(5)72(44(6)22-39)51-29-61-75-67(30-51)86-66-38-65-58(80-55-18-14-16-20-63(55)84-69-32-53(34-71(87-65)77(69)80)74-47(9)25-41(3)26-48(74)10)36-59(66)81(75)56-35-57-64(37-60(56)82(61)78-49(11)27-42(4)28-50(78)12)85-70-33-52(73-45(7)23-40(2)24-46(73)8)31-68-76(70)79(57)54-17-13-15-19-62(54)83-68/h13-38H,1-12H3.

What are the key properties of 15,25,28,35-tetrakis(2,4,6-trimethylphenyl)-12,18,22,32,38-pentaoxa-28-aza-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(51),14,16,19,23,25,27(49),29(48),30,33,35,37(50),39,41,43,46-henicosaene?

15,25,28,35-tetrakis(2,4,6-trimethylphenyl)-12,18,22,32,38-pentaoxa-28-aza-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(51),14,16,19,23,25,27(49),29(48),30,33,35,37(50),39,41,43,46-henicosaene has a molecular weight of 1125.79 g/mol, XLogP of 14.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 15,25,28,35-tetrakis(2,4,6-trimethylphenyl)-12,18,22,32,38-pentaoxa-28-aza-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(51),14,16,19,23,25,27(49),29(48),30,33,35,37(50),39,41,43,46-henicosaene is sourced from PubChem (CID 162714021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).