15,28,35-tris(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

C69H52B3NO5 — CID 162714118

About 15,28,35-tris(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

15,28,35-tris(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 162714118) has the molecular formula C69H52B3NO5 and a molecular weight of 1007.61 g/mol. Its IUPAC name is 15,28,35-tris(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: 15,28,35-tris(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: 162714118
• Molecular Formula: C69H52B3NO5
• Molecular Weight: 1007.61 g/mol
• Exact Mass: 1007.41
• IUPAC Name: 15,28,35-tris(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)c3cccc(c32)O5)Oc2cc(-c3c(C)cc(C)cc3C)cc3c2B4c2ccccc2O3)c(C)c1
• InChI: InChI=1S/C69H52B3NO5/c1-35-21-38(4)64(39(5)22-35)44-27-60-67-62(29-44)77-57-33-53-48(31-49(57)70(67)46-15-10-12-18-54(46)74-60)72-51-32-50-59(34-58(51)76-56-20-14-17-52(66(56)72)73(53)69-42(8)25-37(3)26-43(69)9)78-63-30-45(65-40(6)23-36(2)24-41(65)7)28-61-68(63)71(50)47-16-11-13-19-55(47)75-61/h10-34H,1-9H3
• InChIKey: VLLTVQLINAXMAF-UHFFFAOYSA-N
• XLogP: 11.66
• TPSA: 49.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1007.61
LogP ≤ 5	11.66
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 15,28,35-tris(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 15,28,35-tris(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 162714118) is 15,28,35-tris(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 15,28,35-tris(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 15,28,35-tris(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)c3cccc(c32)O5)Oc2cc(-c3c(C)cc(C)cc3C)cc3c2B4c2ccccc2O3)c(C)c1.

What is the InChIKey of 15,28,35-tris(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 VLLTVQLINAXMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H52B3NO5/c1-35-21-38(4)64(39(5)22-35)44-27-60-67-62(29-44)77-57-33-53-48(31-49(57)70(67)46-15-10-12-18-54(46)74-60)72-51-32-50-59(34-58(51)76-56-20-14-17-52(66(56)72)73(53)69-42(8)25-37(3)26-43(69)9)78-63-30-45(65-40(6)23-36(2)24-41(65)7)28-61-68(63)71(50)47-16-11-13-19-55(47)75-61/h10-34H,1-9H3.

What are the key properties of 15,28,35-tris(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?

15,28,35-tris(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 1007.61 g/mol, XLogP of 11.66, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 15,28,35-tris(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 162714118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).