23,28,37-tritert-butyl-11-phenyl-3,11,19-triaza-18-boratridecacyclo[33.6.2.12,18.13,13.119,26.04,12.05,10.020,25.032,42.039,43.017,46.030,44.031,45]hexatetraconta-1,4(12),5,7,9,13,15,17(46),20(25),21,23,26(44),27,29,31(45),32(42),33,35,37,39(43),40-henicosaene

C60H50BN3 — CID 174109102

About 23,28,37-tritert-butyl-11-phenyl-3,11,19-triaza-18-boratridecacyclo[33.6.2.12,18.13,13.119,26.04,12.05,10.020,25.032,42.039,43.017,46.030,44.031,45]hexatetraconta-1,4(12),5,7,9,13,15,17(46),20(25),21,23,26(44),27,29,31(45),32(42),33,35,37,39(43),40-henicosaene

23,28,37-tritert-butyl-11-phenyl-3,11,19-triaza-18-boratridecacyclo[33.6.2.12,18.13,13.119,26.04,12.05,10.020,25.032,42.039,43.017,46.030,44.031,45]hexatetraconta-1,4(12),5,7,9,13,15,17(46),20(25),21,23,26(44),27,29,31(45),32(42),33,35,37,39(43),40-henicosaene (PubChem CID 174109102) has the molecular formula C60H50BN3 and a molecular weight of 823.89 g/mol. Its IUPAC name is 23,28,37-tritert-butyl-11-phenyl-3,11,19-triaza-18-boratridecacyclo[33.6.2.12,18.13,13.119,26.04,12.05,10.020,25.032,42.039,43.017,46.030,44.031,45]hexatetraconta-1,4(12),5,7,9,13,15,17(46),20(25),21,23,26(44),27,29,31(45),32(42),33,35,37,39(43),40-henicosaene.

Molecular Properties

• Compound Name: 23,28,37-tritert-butyl-11-phenyl-3,11,19-triaza-18-boratridecacyclo[33.6.2.12,18.13,13.119,26.04,12.05,10.020,25.032,42.039,43.017,46.030,44.031,45]hexatetraconta-1,4(12),5,7,9,13,15,17(46),20(25),21,23,26(44),27,29,31(45),32(42),33,35,37,39(43),40-henicosaene
• PubChem CID: 174109102
• Molecular Formula: C60H50BN3
• Molecular Weight: 823.89 g/mol
• Exact Mass: 823.41
• IUPAC Name: 23,28,37-tritert-butyl-11-phenyl-3,11,19-triaza-18-boratridecacyclo[33.6.2.12,18.13,13.119,26.04,12.05,10.020,25.032,42.039,43.017,46.030,44.031,45]hexatetraconta-1,4(12),5,7,9,13,15,17(46),20(25),21,23,26(44),27,29,31(45),32(42),33,35,37,39(43),40-henicosaene
• SMILES: CC(C)(C)c1cc2ccc3c4c5c(c6ccc(c1)c2c36)-n1c2c(cccc2c2c1c1ccccc1n2-c1ccccc1)B5n1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)cc-4c21
• InChI: InChI=1S/C60H50BN3/c1-58(2,3)35-24-27-48-43(30-35)44-31-37(60(7,8)9)32-45-51-40-25-22-33-28-36(59(4,5)6)29-34-23-26-41(50(40)49(33)34)55-52(51)61(64(48)53(44)45)46-20-15-19-42-54(46)63(55)56-39-18-13-14-21-47(39)62(57(42)56)38-16-11-10-12-17-38/h10-32H,1-9H3
• InChIKey: ZATWFEPPSNMLKR-UHFFFAOYSA-N
• XLogP: 14.57
• TPSA: 14.79 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.89
LogP ≤ 5	14.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 23,28,37-tritert-butyl-11-phenyl-3,11,19-triaza-18-boratridecacyclo[33.6.2.12,18.13,13.119,26.04,12.05,10.020,25.032,42.039,43.017,46.030,44.031,45]hexatetraconta-1,4(12),5,7,9,13,15,17(46),20(25),21,23,26(44),27,29,31(45),32(42),33,35,37,39(43),40-henicosaene?

The IUPAC name of 23,28,37-tritert-butyl-11-phenyl-3,11,19-triaza-18-boratridecacyclo[33.6.2.12,18.13,13.119,26.04,12.05,10.020,25.032,42.039,43.017,46.030,44.031,45]hexatetraconta-1,4(12),5,7,9,13,15,17(46),20(25),21,23,26(44),27,29,31(45),32(42),33,35,37,39(43),40-henicosaene (CID 174109102) is 23,28,37-tritert-butyl-11-phenyl-3,11,19-triaza-18-boratridecacyclo[33.6.2.12,18.13,13.119,26.04,12.05,10.020,25.032,42.039,43.017,46.030,44.031,45]hexatetraconta-1,4(12),5,7,9,13,15,17(46),20(25),21,23,26(44),27,29,31(45),32(42),33,35,37,39(43),40-henicosaene.

What is the SMILES notation for 23,28,37-tritert-butyl-11-phenyl-3,11,19-triaza-18-boratridecacyclo[33.6.2.12,18.13,13.119,26.04,12.05,10.020,25.032,42.039,43.017,46.030,44.031,45]hexatetraconta-1,4(12),5,7,9,13,15,17(46),20(25),21,23,26(44),27,29,31(45),32(42),33,35,37,39(43),40-henicosaene?

The canonical SMILES for 23,28,37-tritert-butyl-11-phenyl-3,11,19-triaza-18-boratridecacyclo[33.6.2.12,18.13,13.119,26.04,12.05,10.020,25.032,42.039,43.017,46.030,44.031,45]hexatetraconta-1,4(12),5,7,9,13,15,17(46),20(25),21,23,26(44),27,29,31(45),32(42),33,35,37,39(43),40-henicosaene is CC(C)(C)c1cc2ccc3c4c5c(c6ccc(c1)c2c36)-n1c2c(cccc2c2c1c1ccccc1n2-c1ccccc1)B5n1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)cc-4c21.

What is the InChIKey of 23,28,37-tritert-butyl-11-phenyl-3,11,19-triaza-18-boratridecacyclo[33.6.2.12,18.13,13.119,26.04,12.05,10.020,25.032,42.039,43.017,46.030,44.031,45]hexatetraconta-1,4(12),5,7,9,13,15,17(46),20(25),21,23,26(44),27,29,31(45),32(42),33,35,37,39(43),40-henicosaene?

The InChIKey is ZATWFEPPSNMLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H50BN3/c1-58(2,3)35-24-27-48-43(30-35)44-31-37(60(7,8)9)32-45-51-40-25-22-33-28-36(59(4,5)6)29-34-23-26-41(50(40)49(33)34)55-52(51)61(64(48)53(44)45)46-20-15-19-42-54(46)63(55)56-39-18-13-14-21-47(39)62(57(42)56)38-16-11-10-12-17-38/h10-32H,1-9H3.

What are the key properties of 23,28,37-tritert-butyl-11-phenyl-3,11,19-triaza-18-boratridecacyclo[33.6.2.12,18.13,13.119,26.04,12.05,10.020,25.032,42.039,43.017,46.030,44.031,45]hexatetraconta-1,4(12),5,7,9,13,15,17(46),20(25),21,23,26(44),27,29,31(45),32(42),33,35,37,39(43),40-henicosaene?

23,28,37-tritert-butyl-11-phenyl-3,11,19-triaza-18-boratridecacyclo[33.6.2.12,18.13,13.119,26.04,12.05,10.020,25.032,42.039,43.017,46.030,44.031,45]hexatetraconta-1,4(12),5,7,9,13,15,17(46),20(25),21,23,26(44),27,29,31(45),32(42),33,35,37,39(43),40-henicosaene has a molecular weight of 823.89 g/mol, XLogP of 14.57, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 23,28,37-tritert-butyl-11-phenyl-3,11,19-triaza-18-boratridecacyclo[33.6.2.12,18.13,13.119,26.04,12.05,10.020,25.032,42.039,43.017,46.030,44.031,45]hexatetraconta-1,4(12),5,7,9,13,15,17(46),20(25),21,23,26(44),27,29,31(45),32(42),33,35,37,39(43),40-henicosaene is sourced from PubChem (CID 174109102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).