15,25,35-trichloro-32-phenyl-12,18,22,28,38-pentaoxa-32-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(50),34,36,39,41,43,46-henicosaene

C48H23B3Cl3NO5 — CID 162713563

About 15,25,35-trichloro-32-phenyl-12,18,22,28,38-pentaoxa-32-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(50),34,36,39,41,43,46-henicosaene

15,25,35-trichloro-32-phenyl-12,18,22,28,38-pentaoxa-32-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(50),34,36,39,41,43,46-henicosaene (PubChem CID 162713563) has the molecular formula C48H23B3Cl3NO5 and a molecular weight of 832.51 g/mol. Its IUPAC name is 15,25,35-trichloro-32-phenyl-12,18,22,28,38-pentaoxa-32-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(50),34,36,39,41,43,46-henicosaene.

Molecular Properties

• Compound Name: 15,25,35-trichloro-32-phenyl-12,18,22,28,38-pentaoxa-32-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(50),34,36,39,41,43,46-henicosaene
• PubChem CID: 162713563
• Molecular Formula: C48H23B3Cl3NO5
• Molecular Weight: 832.51 g/mol
• Exact Mass: 831.09
• IUPAC Name: 15,25,35-trichloro-32-phenyl-12,18,22,28,38-pentaoxa-32-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(50),34,36,39,41,43,46-henicosaene
• SMILES: Clc1cc2c3c(c1)Oc1cc4c(cc1B3c1ccccc1O2)B1c2cc3c(cc2Oc2cc(Cl)cc(c21)O4)N(c1ccccc1)c1cc(Cl)cc2c1B3c1ccccc1O2
• InChI: InChI=1S/C48H23B3Cl3NO5/c52-24-14-35-46-41(15-24)56-36-12-6-4-10-28(36)49(46)30-20-31-38(22-34(30)55(35)27-8-2-1-3-9-27)58-44-18-26(54)19-45-48(44)51(31)33-21-32-39(23-40(33)60-45)59-43-17-25(53)16-42-47(43)50(32)29-11-5-7-13-37(29)57-42/h1-23H
• InChIKey: CJLYDNJIMKJGOM-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 49.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.51
LogP ≤ 5	7.51
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 15,25,35-trichloro-32-phenyl-12,18,22,28,38-pentaoxa-32-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(50),34,36,39,41,43,46-henicosaene?

The IUPAC name of 15,25,35-trichloro-32-phenyl-12,18,22,28,38-pentaoxa-32-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(50),34,36,39,41,43,46-henicosaene (CID 162713563) is 15,25,35-trichloro-32-phenyl-12,18,22,28,38-pentaoxa-32-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(50),34,36,39,41,43,46-henicosaene.

What is the SMILES notation for 15,25,35-trichloro-32-phenyl-12,18,22,28,38-pentaoxa-32-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(50),34,36,39,41,43,46-henicosaene?

The canonical SMILES for 15,25,35-trichloro-32-phenyl-12,18,22,28,38-pentaoxa-32-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(50),34,36,39,41,43,46-henicosaene is Clc1cc2c3c(c1)Oc1cc4c(cc1B3c1ccccc1O2)B1c2cc3c(cc2Oc2cc(Cl)cc(c21)O4)N(c1ccccc1)c1cc(Cl)cc2c1B3c1ccccc1O2.

What is the InChIKey of 15,25,35-trichloro-32-phenyl-12,18,22,28,38-pentaoxa-32-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(50),34,36,39,41,43,46-henicosaene?

The InChIKey is CJLYDNJIMKJGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H23B3Cl3NO5/c52-24-14-35-46-41(15-24)56-36-12-6-4-10-28(36)49(46)30-20-31-38(22-34(30)55(35)27-8-2-1-3-9-27)58-44-18-26(54)19-45-48(44)51(31)33-21-32-39(23-40(33)60-45)59-43-17-25(53)16-42-47(43)50(32)29-11-5-7-13-37(29)57-42/h1-23H.

What are the key properties of 15,25,35-trichloro-32-phenyl-12,18,22,28,38-pentaoxa-32-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(50),34,36,39,41,43,46-henicosaene?

15,25,35-trichloro-32-phenyl-12,18,22,28,38-pentaoxa-32-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(50),34,36,39,41,43,46-henicosaene has a molecular weight of 832.51 g/mol, XLogP of 7.51, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 15,25,35-trichloro-32-phenyl-12,18,22,28,38-pentaoxa-32-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(50),34,36,39,41,43,46-henicosaene is sourced from PubChem (CID 162713563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).