17,37-ditert-butyl-14,23,31,40-tetraphenyl-14,20,34,40-tetraza-1,7,27-triboratridecacyclo[33.11.1.12,6.17,15.03,34.04,27.05,20.08,13.021,26.028,33.039,47.041,46.019,48]nonatetraconta-2,4,6(49),8,10,12,15(48),16,18,21(26),22,24,28(33),29,31,35,37,39(47),41,43,45-henicosaene

C74H57B3N4 — CID 169037875

About 17,37-ditert-butyl-14,23,31,40-tetraphenyl-14,20,34,40-tetraza-1,7,27-triboratridecacyclo[33.11.1.12,6.17,15.03,34.04,27.05,20.08,13.021,26.028,33.039,47.041,46.019,48]nonatetraconta-2,4,6(49),8,10,12,15(48),16,18,21(26),22,24,28(33),29,31,35,37,39(47),41,43,45-henicosaene

17,37-ditert-butyl-14,23,31,40-tetraphenyl-14,20,34,40-tetraza-1,7,27-triboratridecacyclo[33.11.1.12,6.17,15.03,34.04,27.05,20.08,13.021,26.028,33.039,47.041,46.019,48]nonatetraconta-2,4,6(49),8,10,12,15(48),16,18,21(26),22,24,28(33),29,31,35,37,39(47),41,43,45-henicosaene (PubChem CID 169037875) has the molecular formula C74H57B3N4 and a molecular weight of 1034.73 g/mol. Its IUPAC name is 17,37-ditert-butyl-14,23,31,40-tetraphenyl-14,20,34,40-tetraza-1,7,27-triboratridecacyclo[33.11.1.12,6.17,15.03,34.04,27.05,20.08,13.021,26.028,33.039,47.041,46.019,48]nonatetraconta-2,4,6(49),8,10,12,15(48),16,18,21(26),22,24,28(33),29,31,35,37,39(47),41,43,45-henicosaene.

Molecular Properties

• Compound Name: 17,37-ditert-butyl-14,23,31,40-tetraphenyl-14,20,34,40-tetraza-1,7,27-triboratridecacyclo[33.11.1.12,6.17,15.03,34.04,27.05,20.08,13.021,26.028,33.039,47.041,46.019,48]nonatetraconta-2,4,6(49),8,10,12,15(48),16,18,21(26),22,24,28(33),29,31,35,37,39(47),41,43,45-henicosaene
• PubChem CID: 169037875
• Molecular Formula: C74H57B3N4
• Molecular Weight: 1034.73 g/mol
• Exact Mass: 1034.49
• IUPAC Name: 17,37-ditert-butyl-14,23,31,40-tetraphenyl-14,20,34,40-tetraza-1,7,27-triboratridecacyclo[33.11.1.12,6.17,15.03,34.04,27.05,20.08,13.021,26.028,33.039,47.041,46.019,48]nonatetraconta-2,4,6(49),8,10,12,15(48),16,18,21(26),22,24,28(33),29,31,35,37,39(47),41,43,45-henicosaene
• SMILES: CC(C)(C)c1cc2c3c(c1)N1c4cc(-c5ccccc5)ccc4B4c5ccc(-c6ccccc6)cc5N5c6cc(C(C)(C)C)cc7c6B(c6ccccc6N7c6ccccc6)c6cc(c1c4c65)B3c1ccccc1N2c1ccccc1
• InChI: InChI=1S/C74H57B3N4/c1-73(2,3)50-41-64-68-66(43-50)80-62-39-48(46-23-11-7-12-24-46)35-37-56(62)75-57-38-36-49(47-25-13-8-14-26-47)40-63(57)81-67-44-51(74(4,5)6)42-65-69(67)77(55-32-20-22-34-61(55)79(65)53-29-17-10-18-30-53)59-45-58(71(80)70(75)72(59)81)76(68)54-31-19-21-33-60(54)78(64)52-27-15-9-16-28-52/h7-45H,1-6H3
• InChIKey: CATAKLFRLWLTCH-UHFFFAOYSA-N
• XLogP: 12.92
• TPSA: 12.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1034.73
LogP ≤ 5	12.92
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 17,37-ditert-butyl-14,23,31,40-tetraphenyl-14,20,34,40-tetraza-1,7,27-triboratridecacyclo[33.11.1.12,6.17,15.03,34.04,27.05,20.08,13.021,26.028,33.039,47.041,46.019,48]nonatetraconta-2,4,6(49),8,10,12,15(48),16,18,21(26),22,24,28(33),29,31,35,37,39(47),41,43,45-henicosaene?

The IUPAC name of 17,37-ditert-butyl-14,23,31,40-tetraphenyl-14,20,34,40-tetraza-1,7,27-triboratridecacyclo[33.11.1.12,6.17,15.03,34.04,27.05,20.08,13.021,26.028,33.039,47.041,46.019,48]nonatetraconta-2,4,6(49),8,10,12,15(48),16,18,21(26),22,24,28(33),29,31,35,37,39(47),41,43,45-henicosaene (CID 169037875) is 17,37-ditert-butyl-14,23,31,40-tetraphenyl-14,20,34,40-tetraza-1,7,27-triboratridecacyclo[33.11.1.12,6.17,15.03,34.04,27.05,20.08,13.021,26.028,33.039,47.041,46.019,48]nonatetraconta-2,4,6(49),8,10,12,15(48),16,18,21(26),22,24,28(33),29,31,35,37,39(47),41,43,45-henicosaene.

What is the SMILES notation for 17,37-ditert-butyl-14,23,31,40-tetraphenyl-14,20,34,40-tetraza-1,7,27-triboratridecacyclo[33.11.1.12,6.17,15.03,34.04,27.05,20.08,13.021,26.028,33.039,47.041,46.019,48]nonatetraconta-2,4,6(49),8,10,12,15(48),16,18,21(26),22,24,28(33),29,31,35,37,39(47),41,43,45-henicosaene?

The canonical SMILES for 17,37-ditert-butyl-14,23,31,40-tetraphenyl-14,20,34,40-tetraza-1,7,27-triboratridecacyclo[33.11.1.12,6.17,15.03,34.04,27.05,20.08,13.021,26.028,33.039,47.041,46.019,48]nonatetraconta-2,4,6(49),8,10,12,15(48),16,18,21(26),22,24,28(33),29,31,35,37,39(47),41,43,45-henicosaene is CC(C)(C)c1cc2c3c(c1)N1c4cc(-c5ccccc5)ccc4B4c5ccc(-c6ccccc6)cc5N5c6cc(C(C)(C)C)cc7c6B(c6ccccc6N7c6ccccc6)c6cc(c1c4c65)B3c1ccccc1N2c1ccccc1.

What is the InChIKey of 17,37-ditert-butyl-14,23,31,40-tetraphenyl-14,20,34,40-tetraza-1,7,27-triboratridecacyclo[33.11.1.12,6.17,15.03,34.04,27.05,20.08,13.021,26.028,33.039,47.041,46.019,48]nonatetraconta-2,4,6(49),8,10,12,15(48),16,18,21(26),22,24,28(33),29,31,35,37,39(47),41,43,45-henicosaene?

The InChIKey is CATAKLFRLWLTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H57B3N4/c1-73(2,3)50-41-64-68-66(43-50)80-62-39-48(46-23-11-7-12-24-46)35-37-56(62)75-57-38-36-49(47-25-13-8-14-26-47)40-63(57)81-67-44-51(74(4,5)6)42-65-69(67)77(55-32-20-22-34-61(55)79(65)53-29-17-10-18-30-53)59-45-58(71(80)70(75)72(59)81)76(68)54-31-19-21-33-60(54)78(64)52-27-15-9-16-28-52/h7-45H,1-6H3.

What are the key properties of 17,37-ditert-butyl-14,23,31,40-tetraphenyl-14,20,34,40-tetraza-1,7,27-triboratridecacyclo[33.11.1.12,6.17,15.03,34.04,27.05,20.08,13.021,26.028,33.039,47.041,46.019,48]nonatetraconta-2,4,6(49),8,10,12,15(48),16,18,21(26),22,24,28(33),29,31,35,37,39(47),41,43,45-henicosaene?

17,37-ditert-butyl-14,23,31,40-tetraphenyl-14,20,34,40-tetraza-1,7,27-triboratridecacyclo[33.11.1.12,6.17,15.03,34.04,27.05,20.08,13.021,26.028,33.039,47.041,46.019,48]nonatetraconta-2,4,6(49),8,10,12,15(48),16,18,21(26),22,24,28(33),29,31,35,37,39(47),41,43,45-henicosaene has a molecular weight of 1034.73 g/mol, XLogP of 12.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 17,37-ditert-butyl-14,23,31,40-tetraphenyl-14,20,34,40-tetraza-1,7,27-triboratridecacyclo[33.11.1.12,6.17,15.03,34.04,27.05,20.08,13.021,26.028,33.039,47.041,46.019,48]nonatetraconta-2,4,6(49),8,10,12,15(48),16,18,21(26),22,24,28(33),29,31,35,37,39(47),41,43,45-henicosaene is sourced from PubChem (CID 169037875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).