N,N,11,35-tetraphenyl-11,20,26,35-tetraza-1-boratridecacyclo[23.19.1.12,13.126,33.04,12.05,10.014,19.021,45.027,32.034,42.036,41.020,47.044,46]heptatetraconta-2,4(12),5,7,9,13(47),14,16,18,21,23,25(45),27,29,31,33(46),34(42),36,38,40,43-henicosaen-23-amine

C66H40BN5 — CID 170519919

About N,N,11,35-tetraphenyl-11,20,26,35-tetraza-1-boratridecacyclo[23.19.1.12,13.126,33.04,12.05,10.014,19.021,45.027,32.034,42.036,41.020,47.044,46]heptatetraconta-2,4(12),5,7,9,13(47),14,16,18,21,23,25(45),27,29,31,33(46),34(42),36,38,40,43-henicosaen-23-amine

N,N,11,35-tetraphenyl-11,20,26,35-tetraza-1-boratridecacyclo[23.19.1.12,13.126,33.04,12.05,10.014,19.021,45.027,32.034,42.036,41.020,47.044,46]heptatetraconta-2,4(12),5,7,9,13(47),14,16,18,21,23,25(45),27,29,31,33(46),34(42),36,38,40,43-henicosaen-23-amine (PubChem CID 170519919) has the molecular formula C66H40BN5 and a molecular weight of 913.89 g/mol. Its IUPAC name is N,N,11,35-tetraphenyl-11,20,26,35-tetraza-1-boratridecacyclo[23.19.1.12,13.126,33.04,12.05,10.014,19.021,45.027,32.034,42.036,41.020,47.044,46]heptatetraconta-2,4(12),5,7,9,13(47),14,16,18,21,23,25(45),27,29,31,33(46),34(42),36,38,40,43-henicosaen-23-amine.

Molecular Properties

• Compound Name: N,N,11,35-tetraphenyl-11,20,26,35-tetraza-1-boratridecacyclo[23.19.1.12,13.126,33.04,12.05,10.014,19.021,45.027,32.034,42.036,41.020,47.044,46]heptatetraconta-2,4(12),5,7,9,13(47),14,16,18,21,23,25(45),27,29,31,33(46),34(42),36,38,40,43-henicosaen-23-amine
• PubChem CID: 170519919
• Molecular Formula: C66H40BN5
• Molecular Weight: 913.89 g/mol
• Exact Mass: 913.34
• IUPAC Name: N,N,11,35-tetraphenyl-11,20,26,35-tetraza-1-boratridecacyclo[23.19.1.12,13.126,33.04,12.05,10.014,19.021,45.027,32.034,42.036,41.020,47.044,46]heptatetraconta-2,4(12),5,7,9,13(47),14,16,18,21,23,25(45),27,29,31,33(46),34(42),36,38,40,43-henicosaen-23-amine
• SMILES: c1ccc(N(c2ccccc2)c2cc3c4c(c2)-n2c5ccccc5c5c2c(cc2c6ccccc6n(-c6ccccc6)c25)B4c2cc4c5ccccc5n(-c5ccccc5)c4c4c5ccccc5n-3c24)cc1
• InChI: InChI=1S/C66H40BN5/c1-5-21-41(22-6-1)68(42-23-7-2-8-24-42)45-37-58-62-59(38-45)72-57-36-20-16-32-49(57)61-64-51(47-30-14-18-34-55(47)70(64)44-27-11-4-12-28-44)40-53(66(61)72)67(62)52-39-50-46-29-13-17-33-54(46)69(43-25-9-3-10-26-43)63(50)60-48-31-15-19-35-56(48)71(58)65(52)60/h1-40H
• InChIKey: DTQJOXGOONJFNX-UHFFFAOYSA-N
• XLogP: 14.69
• TPSA: 22.96 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.89
LogP ≤ 5	14.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N,11,35-tetraphenyl-11,20,26,35-tetraza-1-boratridecacyclo[23.19.1.12,13.126,33.04,12.05,10.014,19.021,45.027,32.034,42.036,41.020,47.044,46]heptatetraconta-2,4(12),5,7,9,13(47),14,16,18,21,23,25(45),27,29,31,33(46),34(42),36,38,40,43-henicosaen-23-amine?

The IUPAC name of N,N,11,35-tetraphenyl-11,20,26,35-tetraza-1-boratridecacyclo[23.19.1.12,13.126,33.04,12.05,10.014,19.021,45.027,32.034,42.036,41.020,47.044,46]heptatetraconta-2,4(12),5,7,9,13(47),14,16,18,21,23,25(45),27,29,31,33(46),34(42),36,38,40,43-henicosaen-23-amine (CID 170519919) is N,N,11,35-tetraphenyl-11,20,26,35-tetraza-1-boratridecacyclo[23.19.1.12,13.126,33.04,12.05,10.014,19.021,45.027,32.034,42.036,41.020,47.044,46]heptatetraconta-2,4(12),5,7,9,13(47),14,16,18,21,23,25(45),27,29,31,33(46),34(42),36,38,40,43-henicosaen-23-amine.

What is the SMILES notation for N,N,11,35-tetraphenyl-11,20,26,35-tetraza-1-boratridecacyclo[23.19.1.12,13.126,33.04,12.05,10.014,19.021,45.027,32.034,42.036,41.020,47.044,46]heptatetraconta-2,4(12),5,7,9,13(47),14,16,18,21,23,25(45),27,29,31,33(46),34(42),36,38,40,43-henicosaen-23-amine?

The canonical SMILES for N,N,11,35-tetraphenyl-11,20,26,35-tetraza-1-boratridecacyclo[23.19.1.12,13.126,33.04,12.05,10.014,19.021,45.027,32.034,42.036,41.020,47.044,46]heptatetraconta-2,4(12),5,7,9,13(47),14,16,18,21,23,25(45),27,29,31,33(46),34(42),36,38,40,43-henicosaen-23-amine is c1ccc(N(c2ccccc2)c2cc3c4c(c2)-n2c5ccccc5c5c2c(cc2c6ccccc6n(-c6ccccc6)c25)B4c2cc4c5ccccc5n(-c5ccccc5)c4c4c5ccccc5n-3c24)cc1.

What is the InChIKey of N,N,11,35-tetraphenyl-11,20,26,35-tetraza-1-boratridecacyclo[23.19.1.12,13.126,33.04,12.05,10.014,19.021,45.027,32.034,42.036,41.020,47.044,46]heptatetraconta-2,4(12),5,7,9,13(47),14,16,18,21,23,25(45),27,29,31,33(46),34(42),36,38,40,43-henicosaen-23-amine?

The InChIKey is DTQJOXGOONJFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H40BN5/c1-5-21-41(22-6-1)68(42-23-7-2-8-24-42)45-37-58-62-59(38-45)72-57-36-20-16-32-49(57)61-64-51(47-30-14-18-34-55(47)70(64)44-27-11-4-12-28-44)40-53(66(61)72)67(62)52-39-50-46-29-13-17-33-54(46)69(43-25-9-3-10-26-43)63(50)60-48-31-15-19-35-56(48)71(58)65(52)60/h1-40H.

What are the key properties of N,N,11,35-tetraphenyl-11,20,26,35-tetraza-1-boratridecacyclo[23.19.1.12,13.126,33.04,12.05,10.014,19.021,45.027,32.034,42.036,41.020,47.044,46]heptatetraconta-2,4(12),5,7,9,13(47),14,16,18,21,23,25(45),27,29,31,33(46),34(42),36,38,40,43-henicosaen-23-amine?

N,N,11,35-tetraphenyl-11,20,26,35-tetraza-1-boratridecacyclo[23.19.1.12,13.126,33.04,12.05,10.014,19.021,45.027,32.034,42.036,41.020,47.044,46]heptatetraconta-2,4(12),5,7,9,13(47),14,16,18,21,23,25(45),27,29,31,33(46),34(42),36,38,40,43-henicosaen-23-amine has a molecular weight of 913.89 g/mol, XLogP of 14.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N,N,11,35-tetraphenyl-11,20,26,35-tetraza-1-boratridecacyclo[23.19.1.12,13.126,33.04,12.05,10.014,19.021,45.027,32.034,42.036,41.020,47.044,46]heptatetraconta-2,4(12),5,7,9,13(47),14,16,18,21,23,25(45),27,29,31,33(46),34(42),36,38,40,43-henicosaen-23-amine is sourced from PubChem (CID 170519919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).