[27-(3,5-ditert-butylphenyl)-29-methyl-2,27-diaza-1-boraundecacyclo[20.19.1.12,13.03,12.06,11.014,19.026,42.028,41.030,39.032,37.021,43]tritetraconta-3(12),4,6,8,10,13(43),14,16,18,20,22(42),23,25,28,30,32,34,36,38,40-icosaen-24-yl]-triphenylazanium

C73H59BN3+ — CID 170679871

About [27-(3,5-ditert-butylphenyl)-29-methyl-2,27-diaza-1-boraundecacyclo[20.19.1.12,13.03,12.06,11.014,19.026,42.028,41.030,39.032,37.021,43]tritetraconta-3(12),4,6,8,10,13(43),14,16,18,20,22(42),23,25,28,30,32,34,36,38,40-icosaen-24-yl]-triphenylazanium

[27-(3,5-ditert-butylphenyl)-29-methyl-2,27-diaza-1-boraundecacyclo[20.19.1.12,13.03,12.06,11.014,19.026,42.028,41.030,39.032,37.021,43]tritetraconta-3(12),4,6,8,10,13(43),14,16,18,20,22(42),23,25,28,30,32,34,36,38,40-icosaen-24-yl]-triphenylazanium (PubChem CID 170679871) has the molecular formula C73H59BN3+ and a molecular weight of 989.11 g/mol. Its IUPAC name is [27-(3,5-ditert-butylphenyl)-29-methyl-2,27-diaza-1-boraundecacyclo[20.19.1.12,13.03,12.06,11.014,19.026,42.028,41.030,39.032,37.021,43]tritetraconta-3(12),4,6,8,10,13(43),14,16,18,20,22(42),23,25,28,30,32,34,36,38,40-icosaen-24-yl]-triphenylazanium.

Molecular Properties

• Compound Name: [27-(3,5-ditert-butylphenyl)-29-methyl-2,27-diaza-1-boraundecacyclo[20.19.1.12,13.03,12.06,11.014,19.026,42.028,41.030,39.032,37.021,43]tritetraconta-3(12),4,6,8,10,13(43),14,16,18,20,22(42),23,25,28,30,32,34,36,38,40-icosaen-24-yl]-triphenylazanium
• PubChem CID: 170679871
• Molecular Formula: C73H59BN3+
• Molecular Weight: 989.11 g/mol
• Exact Mass: 988.48
• IUPAC Name: [27-(3,5-ditert-butylphenyl)-29-methyl-2,27-diaza-1-boraundecacyclo[20.19.1.12,13.03,12.06,11.014,19.026,42.028,41.030,39.032,37.021,43]tritetraconta-3(12),4,6,8,10,13(43),14,16,18,20,22(42),23,25,28,30,32,34,36,38,40-icosaen-24-yl]-triphenylazanium
• SMILES: Cc1c2c(cc3cc4ccccc4cc13)B1c3c(cc([N+](c4ccccc4)(c4ccccc4)c4ccccc4)cc3N2c2cc(C(C)(C)C)cc(C(C)(C)C)c2)-c2cc3ccccc3c3c4c5ccccc5ccc4n1c23
• InChI: InChI=1S/C73H59BN3/c1-46-61-38-49-25-18-17-24-48(49)37-51(61)40-64-70(46)75(54-42-52(72(2,3)4)41-53(43-54)73(5,6)7)66-45-58(77(55-27-11-8-12-28-55,56-29-13-9-14-30-56)57-31-15-10-16-32-57)44-62-63-39-50-26-20-22-34-60(50)68-67-59-33-21-19-23-47(59)35-36-65(67)76(71(63)68)74(64)69(62)66/h8-45H,1-7H3/q+1
• InChIKey: ZXHKVGSWXXPYRQ-UHFFFAOYSA-N
• XLogP: 19.03
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	989.11
LogP ≤ 5	19.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [27-(3,5-ditert-butylphenyl)-29-methyl-2,27-diaza-1-boraundecacyclo[20.19.1.12,13.03,12.06,11.014,19.026,42.028,41.030,39.032,37.021,43]tritetraconta-3(12),4,6,8,10,13(43),14,16,18,20,22(42),23,25,28,30,32,34,36,38,40-icosaen-24-yl]-triphenylazanium?

The IUPAC name of [27-(3,5-ditert-butylphenyl)-29-methyl-2,27-diaza-1-boraundecacyclo[20.19.1.12,13.03,12.06,11.014,19.026,42.028,41.030,39.032,37.021,43]tritetraconta-3(12),4,6,8,10,13(43),14,16,18,20,22(42),23,25,28,30,32,34,36,38,40-icosaen-24-yl]-triphenylazanium (CID 170679871) is [27-(3,5-ditert-butylphenyl)-29-methyl-2,27-diaza-1-boraundecacyclo[20.19.1.12,13.03,12.06,11.014,19.026,42.028,41.030,39.032,37.021,43]tritetraconta-3(12),4,6,8,10,13(43),14,16,18,20,22(42),23,25,28,30,32,34,36,38,40-icosaen-24-yl]-triphenylazanium.

What is the SMILES notation for [27-(3,5-ditert-butylphenyl)-29-methyl-2,27-diaza-1-boraundecacyclo[20.19.1.12,13.03,12.06,11.014,19.026,42.028,41.030,39.032,37.021,43]tritetraconta-3(12),4,6,8,10,13(43),14,16,18,20,22(42),23,25,28,30,32,34,36,38,40-icosaen-24-yl]-triphenylazanium?

The canonical SMILES for [27-(3,5-ditert-butylphenyl)-29-methyl-2,27-diaza-1-boraundecacyclo[20.19.1.12,13.03,12.06,11.014,19.026,42.028,41.030,39.032,37.021,43]tritetraconta-3(12),4,6,8,10,13(43),14,16,18,20,22(42),23,25,28,30,32,34,36,38,40-icosaen-24-yl]-triphenylazanium is Cc1c2c(cc3cc4ccccc4cc13)B1c3c(cc([N+](c4ccccc4)(c4ccccc4)c4ccccc4)cc3N2c2cc(C(C)(C)C)cc(C(C)(C)C)c2)-c2cc3ccccc3c3c4c5ccccc5ccc4n1c23.

What is the InChIKey of [27-(3,5-ditert-butylphenyl)-29-methyl-2,27-diaza-1-boraundecacyclo[20.19.1.12,13.03,12.06,11.014,19.026,42.028,41.030,39.032,37.021,43]tritetraconta-3(12),4,6,8,10,13(43),14,16,18,20,22(42),23,25,28,30,32,34,36,38,40-icosaen-24-yl]-triphenylazanium?

The InChIKey is ZXHKVGSWXXPYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H59BN3/c1-46-61-38-49-25-18-17-24-48(49)37-51(61)40-64-70(46)75(54-42-52(72(2,3)4)41-53(43-54)73(5,6)7)66-45-58(77(55-27-11-8-12-28-55,56-29-13-9-14-30-56)57-31-15-10-16-32-57)44-62-63-39-50-26-20-22-34-60(50)68-67-59-33-21-19-23-47(59)35-36-65(67)76(71(63)68)74(64)69(62)66/h8-45H,1-7H3/q+1.

What are the key properties of [27-(3,5-ditert-butylphenyl)-29-methyl-2,27-diaza-1-boraundecacyclo[20.19.1.12,13.03,12.06,11.014,19.026,42.028,41.030,39.032,37.021,43]tritetraconta-3(12),4,6,8,10,13(43),14,16,18,20,22(42),23,25,28,30,32,34,36,38,40-icosaen-24-yl]-triphenylazanium?

[27-(3,5-ditert-butylphenyl)-29-methyl-2,27-diaza-1-boraundecacyclo[20.19.1.12,13.03,12.06,11.014,19.026,42.028,41.030,39.032,37.021,43]tritetraconta-3(12),4,6,8,10,13(43),14,16,18,20,22(42),23,25,28,30,32,34,36,38,40-icosaen-24-yl]-triphenylazanium has a molecular weight of 989.11 g/mol, XLogP of 19.03, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [27-(3,5-ditert-butylphenyl)-29-methyl-2,27-diaza-1-boraundecacyclo[20.19.1.12,13.03,12.06,11.014,19.026,42.028,41.030,39.032,37.021,43]tritetraconta-3(12),4,6,8,10,13(43),14,16,18,20,22(42),23,25,28,30,32,34,36,38,40-icosaen-24-yl]-triphenylazanium is sourced from PubChem (CID 170679871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).