25-methyl-12,18,32,38-tetraphenyl-22,28-dioxa-12,18,32,38-tetraza-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

C67H43B3N4O2 — CID 162713398

About 25-methyl-12,18,32,38-tetraphenyl-22,28-dioxa-12,18,32,38-tetraza-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

25-methyl-12,18,32,38-tetraphenyl-22,28-dioxa-12,18,32,38-tetraza-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 162713398) has the molecular formula C67H43B3N4O2 and a molecular weight of 968.54 g/mol. Its IUPAC name is 25-methyl-12,18,32,38-tetraphenyl-22,28-dioxa-12,18,32,38-tetraza-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: 25-methyl-12,18,32,38-tetraphenyl-22,28-dioxa-12,18,32,38-tetraza-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: 162713398
• Molecular Formula: C67H43B3N4O2
• Molecular Weight: 968.54 g/mol
• Exact Mass: 968.37
• IUPAC Name: 25-methyl-12,18,32,38-tetraphenyl-22,28-dioxa-12,18,32,38-tetraza-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: Cc1cc2c3c(c1)Oc1cc4c(cc1B3c1cc3c(cc1O2)N(c1ccccc1)c1cccc2c1B3c1ccccc1N2c1ccccc1)B1c2ccccc2N(c2ccccc2)c2cccc(c21)N4c1ccccc1
• InChI: InChI=1S/C67H43B3N4O2/c1-42-36-63-67-64(37-42)76-62-41-60-50(69-48-29-15-17-31-54(48)72(44-22-8-3-9-23-44)56-33-19-35-58(66(56)69)74(60)46-26-12-5-13-27-46)39-52(62)70(67)51-38-49-59(40-61(51)75-63)73(45-24-10-4-11-25-45)57-34-18-32-55-65(57)68(49)47-28-14-16-30-53(47)71(55)43-20-6-2-7-21-43/h2-41H,1H3
• InChIKey: FSVBPJXHBXIEKP-UHFFFAOYSA-N
• XLogP: 10.89
• TPSA: 31.42 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	968.54
LogP ≤ 5	10.89
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 25-methyl-12,18,32,38-tetraphenyl-22,28-dioxa-12,18,32,38-tetraza-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 25-methyl-12,18,32,38-tetraphenyl-22,28-dioxa-12,18,32,38-tetraza-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 162713398) is 25-methyl-12,18,32,38-tetraphenyl-22,28-dioxa-12,18,32,38-tetraza-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 25-methyl-12,18,32,38-tetraphenyl-22,28-dioxa-12,18,32,38-tetraza-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 25-methyl-12,18,32,38-tetraphenyl-22,28-dioxa-12,18,32,38-tetraza-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 Cc1cc2c3c(c1)Oc1cc4c(cc1B3c1cc3c(cc1O2)N(c1ccccc1)c1cccc2c1B3c1ccccc1N2c1ccccc1)B1c2ccccc2N(c2ccccc2)c2cccc(c21)N4c1ccccc1.

What is the InChIKey of 25-methyl-12,18,32,38-tetraphenyl-22,28-dioxa-12,18,32,38-tetraza-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 FSVBPJXHBXIEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H43B3N4O2/c1-42-36-63-67-64(37-42)76-62-41-60-50(69-48-29-15-17-31-54(48)72(44-22-8-3-9-23-44)56-33-19-35-58(66(56)69)74(60)46-26-12-5-13-27-46)39-52(62)70(67)51-38-49-59(40-61(51)75-63)73(45-24-10-4-11-25-45)57-34-18-32-55-65(57)68(49)47-28-14-16-30-53(47)71(55)43-20-6-2-7-21-43/h2-41H,1H3.

What are the key properties of 25-methyl-12,18,32,38-tetraphenyl-22,28-dioxa-12,18,32,38-tetraza-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?

25-methyl-12,18,32,38-tetraphenyl-22,28-dioxa-12,18,32,38-tetraza-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 968.54 g/mol, XLogP of 10.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 25-methyl-12,18,32,38-tetraphenyl-22,28-dioxa-12,18,32,38-tetraza-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 162713398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).