7,11,26-triphenyl-18-(2,4,6-trimethylphenyl)-1,7,11,29-tetraza-18,22,36-triboratridecacyclo[35.10.1.12,6.03,36.04,29.05,22.08,21.010,19.012,17.023,28.030,35.041,48.042,47]nonatetraconta-2(49),3,5,8(21),9,12,14,16,19,23(28),24,26,30,32,34,37(48),38,40,42,44,46-henicosaene

C69H47B3N4 — CID 157149053

About 7,11,26-triphenyl-18-(2,4,6-trimethylphenyl)-1,7,11,29-tetraza-18,22,36-triboratridecacyclo[35.10.1.12,6.03,36.04,29.05,22.08,21.010,19.012,17.023,28.030,35.041,48.042,47]nonatetraconta-2(49),3,5,8(21),9,12,14,16,19,23(28),24,26,30,32,34,37(48),38,40,42,44,46-henicosaene

7,11,26-triphenyl-18-(2,4,6-trimethylphenyl)-1,7,11,29-tetraza-18,22,36-triboratridecacyclo[35.10.1.12,6.03,36.04,29.05,22.08,21.010,19.012,17.023,28.030,35.041,48.042,47]nonatetraconta-2(49),3,5,8(21),9,12,14,16,19,23(28),24,26,30,32,34,37(48),38,40,42,44,46-henicosaene (PubChem CID 157149053) has the molecular formula C69H47B3N4 and a molecular weight of 964.60 g/mol. Its IUPAC name is 7,11,26-triphenyl-18-(2,4,6-trimethylphenyl)-1,7,11,29-tetraza-18,22,36-triboratridecacyclo[35.10.1.12,6.03,36.04,29.05,22.08,21.010,19.012,17.023,28.030,35.041,48.042,47]nonatetraconta-2(49),3,5,8(21),9,12,14,16,19,23(28),24,26,30,32,34,37(48),38,40,42,44,46-henicosaene.

Molecular Properties

• Compound Name: 7,11,26-triphenyl-18-(2,4,6-trimethylphenyl)-1,7,11,29-tetraza-18,22,36-triboratridecacyclo[35.10.1.12,6.03,36.04,29.05,22.08,21.010,19.012,17.023,28.030,35.041,48.042,47]nonatetraconta-2(49),3,5,8(21),9,12,14,16,19,23(28),24,26,30,32,34,37(48),38,40,42,44,46-henicosaene
• PubChem CID: 157149053
• Molecular Formula: C69H47B3N4
• Molecular Weight: 964.60 g/mol
• Exact Mass: 964.41
• IUPAC Name: 7,11,26-triphenyl-18-(2,4,6-trimethylphenyl)-1,7,11,29-tetraza-18,22,36-triboratridecacyclo[35.10.1.12,6.03,36.04,29.05,22.08,21.010,19.012,17.023,28.030,35.041,48.042,47]nonatetraconta-2(49),3,5,8(21),9,12,14,16,19,23(28),24,26,30,32,34,37(48),38,40,42,44,46-henicosaene
• SMILES: Cc1cc(C)c(B2c3ccccc3N(c3ccccc3)c3cc4c(cc32)B2c3ccc(-c5ccccc5)cc3N3c5ccccc5B5c6c(cc(c2c63)N4c2ccccc2)-n2c3ccccc3c3cccc5c32)c(C)c1
• InChI: InChI=1S/C69H47B3N4/c1-42-36-43(2)65(44(3)37-42)71-51-28-14-17-32-58(51)73(47-22-9-5-10-23-47)61-40-62-56(39-55(61)71)72-53-35-34-46(45-20-7-4-8-21-45)38-60(53)76-59-33-18-15-29-52(59)70-54-30-19-27-50-49-26-13-16-31-57(49)75(68(50)54)64-41-63(66(72)69(76)67(64)70)74(62)48-24-11-6-12-25-48/h4-41H,1-3H3
• InChIKey: OMWPPFWGDRZXQE-UHFFFAOYSA-N
• XLogP: 10.90
• TPSA: 14.65 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	964.60
LogP ≤ 5	10.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7,11,26-triphenyl-18-(2,4,6-trimethylphenyl)-1,7,11,29-tetraza-18,22,36-triboratridecacyclo[35.10.1.12,6.03,36.04,29.05,22.08,21.010,19.012,17.023,28.030,35.041,48.042,47]nonatetraconta-2(49),3,5,8(21),9,12,14,16,19,23(28),24,26,30,32,34,37(48),38,40,42,44,46-henicosaene?

The IUPAC name of 7,11,26-triphenyl-18-(2,4,6-trimethylphenyl)-1,7,11,29-tetraza-18,22,36-triboratridecacyclo[35.10.1.12,6.03,36.04,29.05,22.08,21.010,19.012,17.023,28.030,35.041,48.042,47]nonatetraconta-2(49),3,5,8(21),9,12,14,16,19,23(28),24,26,30,32,34,37(48),38,40,42,44,46-henicosaene (CID 157149053) is 7,11,26-triphenyl-18-(2,4,6-trimethylphenyl)-1,7,11,29-tetraza-18,22,36-triboratridecacyclo[35.10.1.12,6.03,36.04,29.05,22.08,21.010,19.012,17.023,28.030,35.041,48.042,47]nonatetraconta-2(49),3,5,8(21),9,12,14,16,19,23(28),24,26,30,32,34,37(48),38,40,42,44,46-henicosaene.

What is the SMILES notation for 7,11,26-triphenyl-18-(2,4,6-trimethylphenyl)-1,7,11,29-tetraza-18,22,36-triboratridecacyclo[35.10.1.12,6.03,36.04,29.05,22.08,21.010,19.012,17.023,28.030,35.041,48.042,47]nonatetraconta-2(49),3,5,8(21),9,12,14,16,19,23(28),24,26,30,32,34,37(48),38,40,42,44,46-henicosaene?

The canonical SMILES for 7,11,26-triphenyl-18-(2,4,6-trimethylphenyl)-1,7,11,29-tetraza-18,22,36-triboratridecacyclo[35.10.1.12,6.03,36.04,29.05,22.08,21.010,19.012,17.023,28.030,35.041,48.042,47]nonatetraconta-2(49),3,5,8(21),9,12,14,16,19,23(28),24,26,30,32,34,37(48),38,40,42,44,46-henicosaene is Cc1cc(C)c(B2c3ccccc3N(c3ccccc3)c3cc4c(cc32)B2c3ccc(-c5ccccc5)cc3N3c5ccccc5B5c6c(cc(c2c63)N4c2ccccc2)-n2c3ccccc3c3cccc5c32)c(C)c1.

What is the InChIKey of 7,11,26-triphenyl-18-(2,4,6-trimethylphenyl)-1,7,11,29-tetraza-18,22,36-triboratridecacyclo[35.10.1.12,6.03,36.04,29.05,22.08,21.010,19.012,17.023,28.030,35.041,48.042,47]nonatetraconta-2(49),3,5,8(21),9,12,14,16,19,23(28),24,26,30,32,34,37(48),38,40,42,44,46-henicosaene?

The InChIKey is OMWPPFWGDRZXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H47B3N4/c1-42-36-43(2)65(44(3)37-42)71-51-28-14-17-32-58(51)73(47-22-9-5-10-23-47)61-40-62-56(39-55(61)71)72-53-35-34-46(45-20-7-4-8-21-45)38-60(53)76-59-33-18-15-29-52(59)70-54-30-19-27-50-49-26-13-16-31-57(49)75(68(50)54)64-41-63(66(72)69(76)67(64)70)74(62)48-24-11-6-12-25-48/h4-41H,1-3H3.

What are the key properties of 7,11,26-triphenyl-18-(2,4,6-trimethylphenyl)-1,7,11,29-tetraza-18,22,36-triboratridecacyclo[35.10.1.12,6.03,36.04,29.05,22.08,21.010,19.012,17.023,28.030,35.041,48.042,47]nonatetraconta-2(49),3,5,8(21),9,12,14,16,19,23(28),24,26,30,32,34,37(48),38,40,42,44,46-henicosaene?

7,11,26-triphenyl-18-(2,4,6-trimethylphenyl)-1,7,11,29-tetraza-18,22,36-triboratridecacyclo[35.10.1.12,6.03,36.04,29.05,22.08,21.010,19.012,17.023,28.030,35.041,48.042,47]nonatetraconta-2(49),3,5,8(21),9,12,14,16,19,23(28),24,26,30,32,34,37(48),38,40,42,44,46-henicosaene has a molecular weight of 964.60 g/mol, XLogP of 10.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7,11,26-triphenyl-18-(2,4,6-trimethylphenyl)-1,7,11,29-tetraza-18,22,36-triboratridecacyclo[35.10.1.12,6.03,36.04,29.05,22.08,21.010,19.012,17.023,28.030,35.041,48.042,47]nonatetraconta-2(49),3,5,8(21),9,12,14,16,19,23(28),24,26,30,32,34,37(48),38,40,42,44,46-henicosaene is sourced from PubChem (CID 157149053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).