15,22,25,28,35-pentakis(2,4,6-trimethylphenyl)-12,18,32,38-tetraoxa-14,16,22,24,26,28,34,36-octaza-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(49),24,26,29(48),30,33,35,37(50),39,41,43,46-henicosaene

C81H67B3N8O4 — CID 162713949

About 15,22,25,28,35-pentakis(2,4,6-trimethylphenyl)-12,18,32,38-tetraoxa-14,16,22,24,26,28,34,36-octaza-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(49),24,26,29(48),30,33,35,37(50),39,41,43,46-henicosaene

15,22,25,28,35-pentakis(2,4,6-trimethylphenyl)-12,18,32,38-tetraoxa-14,16,22,24,26,28,34,36-octaza-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(49),24,26,29(48),30,33,35,37(50),39,41,43,46-henicosaene (PubChem CID 162713949) has the molecular formula C81H67B3N8O4 and a molecular weight of 1248.91 g/mol. Its IUPAC name is 15,22,25,28,35-pentakis(2,4,6-trimethylphenyl)-12,18,32,38-tetraoxa-14,16,22,24,26,28,34,36-octaza-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(49),24,26,29(48),30,33,35,37(50),39,41,43,46-henicosaene.

Molecular Properties

• Compound Name: 15,22,25,28,35-pentakis(2,4,6-trimethylphenyl)-12,18,32,38-tetraoxa-14,16,22,24,26,28,34,36-octaza-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(49),24,26,29(48),30,33,35,37(50),39,41,43,46-henicosaene
• PubChem CID: 162713949
• Molecular Formula: C81H67B3N8O4
• Molecular Weight: 1248.91 g/mol
• Exact Mass: 1248.56
• IUPAC Name: 15,22,25,28,35-pentakis(2,4,6-trimethylphenyl)-12,18,32,38-tetraoxa-14,16,22,24,26,28,34,36-octaza-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(49),24,26,29(48),30,33,35,37(50),39,41,43,46-henicosaene
• SMILES: Cc1cc(C)c(-c2nc3c4c(n2)Oc2cc5c(cc2B4c2ccccc2O3)B2c3cc4c(cc3N(c3c(C)cc(C)cc3C)c3nc(-c6c(C)cc(C)cc6C)nc(c32)N5c2c(C)cc(C)cc2C)Oc2nc(-c3c(C)cc(C)cc3C)nc3c2B4c2ccccc2O3)c(C)c1
• InChI: InChI=1S/C81H67B3N8O4/c1-38-24-43(6)65(44(7)25-38)73-85-76-68-77(86-73)92(72-51(14)32-42(5)33-52(72)15)60-37-64-58(83-54-21-17-19-23-62(54)94-79-70(83)81(96-64)90-75(88-79)67-47(10)28-40(3)29-48(67)11)35-56(60)84(68)55-34-57-63(36-59(55)91(76)71-49(12)30-41(4)31-50(71)13)95-80-69-78(93-61-22-18-16-20-53(61)82(57)69)87-74(89-80)66-45(8)26-39(2)27-46(66)9/h16-37H,1-15H3
• InChIKey: OWCRUWPXHKHNPV-UHFFFAOYSA-N
• XLogP: 13.22
• TPSA: 120.74 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1248.91
LogP ≤ 5	13.22
H-Bond Donors ≤ 5	0
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 15,22,25,28,35-pentakis(2,4,6-trimethylphenyl)-12,18,32,38-tetraoxa-14,16,22,24,26,28,34,36-octaza-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(49),24,26,29(48),30,33,35,37(50),39,41,43,46-henicosaene?

The IUPAC name of 15,22,25,28,35-pentakis(2,4,6-trimethylphenyl)-12,18,32,38-tetraoxa-14,16,22,24,26,28,34,36-octaza-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(49),24,26,29(48),30,33,35,37(50),39,41,43,46-henicosaene (CID 162713949) is 15,22,25,28,35-pentakis(2,4,6-trimethylphenyl)-12,18,32,38-tetraoxa-14,16,22,24,26,28,34,36-octaza-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(49),24,26,29(48),30,33,35,37(50),39,41,43,46-henicosaene.

What is the SMILES notation for 15,22,25,28,35-pentakis(2,4,6-trimethylphenyl)-12,18,32,38-tetraoxa-14,16,22,24,26,28,34,36-octaza-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(49),24,26,29(48),30,33,35,37(50),39,41,43,46-henicosaene?

The canonical SMILES for 15,22,25,28,35-pentakis(2,4,6-trimethylphenyl)-12,18,32,38-tetraoxa-14,16,22,24,26,28,34,36-octaza-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(49),24,26,29(48),30,33,35,37(50),39,41,43,46-henicosaene is Cc1cc(C)c(-c2nc3c4c(n2)Oc2cc5c(cc2B4c2ccccc2O3)B2c3cc4c(cc3N(c3c(C)cc(C)cc3C)c3nc(-c6c(C)cc(C)cc6C)nc(c32)N5c2c(C)cc(C)cc2C)Oc2nc(-c3c(C)cc(C)cc3C)nc3c2B4c2ccccc2O3)c(C)c1.

What is the InChIKey of 15,22,25,28,35-pentakis(2,4,6-trimethylphenyl)-12,18,32,38-tetraoxa-14,16,22,24,26,28,34,36-octaza-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(49),24,26,29(48),30,33,35,37(50),39,41,43,46-henicosaene?

The InChIKey is OWCRUWPXHKHNPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H67B3N8O4/c1-38-24-43(6)65(44(7)25-38)73-85-76-68-77(86-73)92(72-51(14)32-42(5)33-52(72)15)60-37-64-58(83-54-21-17-19-23-62(54)94-79-70(83)81(96-64)90-75(88-79)67-47(10)28-40(3)29-48(67)11)35-56(60)84(68)55-34-57-63(36-59(55)91(76)71-49(12)30-41(4)31-50(71)13)95-80-69-78(93-61-22-18-16-20-53(61)82(57)69)87-74(89-80)66-45(8)26-39(2)27-46(66)9/h16-37H,1-15H3.

What are the key properties of 15,22,25,28,35-pentakis(2,4,6-trimethylphenyl)-12,18,32,38-tetraoxa-14,16,22,24,26,28,34,36-octaza-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(49),24,26,29(48),30,33,35,37(50),39,41,43,46-henicosaene?

15,22,25,28,35-pentakis(2,4,6-trimethylphenyl)-12,18,32,38-tetraoxa-14,16,22,24,26,28,34,36-octaza-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(49),24,26,29(48),30,33,35,37(50),39,41,43,46-henicosaene has a molecular weight of 1248.91 g/mol, XLogP of 13.22, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 15,22,25,28,35-pentakis(2,4,6-trimethylphenyl)-12,18,32,38-tetraoxa-14,16,22,24,26,28,34,36-octaza-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(49),24,26,29(48),30,33,35,37(50),39,41,43,46-henicosaene is sourced from PubChem (CID 162713949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).