15,33-ditert-butyl-3,9-bis(3,5-ditert-butylphenyl)-6-phenyl-3,9-diaza-24-boraundecacyclo[28.6.2.211,14.14,24.02,25.010,23.012,21.013,18.027,37.034,38.08,39]hentetraconta-1,4,6,8(39),10,12(21),13(18),14,16,19,22,25,27(37),28,30(38),31,33,35,40-nonadecaene

C80H81BN2 — CID 170669945

About 15,33-ditert-butyl-3,9-bis(3,5-ditert-butylphenyl)-6-phenyl-3,9-diaza-24-boraundecacyclo[28.6.2.211,14.14,24.02,25.010,23.012,21.013,18.027,37.034,38.08,39]hentetraconta-1,4,6,8(39),10,12(21),13(18),14,16,19,22,25,27(37),28,30(38),31,33,35,40-nonadecaene

15,33-ditert-butyl-3,9-bis(3,5-ditert-butylphenyl)-6-phenyl-3,9-diaza-24-boraundecacyclo[28.6.2.211,14.14,24.02,25.010,23.012,21.013,18.027,37.034,38.08,39]hentetraconta-1,4,6,8(39),10,12(21),13(18),14,16,19,22,25,27(37),28,30(38),31,33,35,40-nonadecaene (PubChem CID 170669945) has the molecular formula C80H81BN2 and a molecular weight of 1081.35 g/mol. Its IUPAC name is 15,33-ditert-butyl-3,9-bis(3,5-ditert-butylphenyl)-6-phenyl-3,9-diaza-24-boraundecacyclo[28.6.2.211,14.14,24.02,25.010,23.012,21.013,18.027,37.034,38.08,39]hentetraconta-1,4,6,8(39),10,12(21),13(18),14,16,19,22,25,27(37),28,30(38),31,33,35,40-nonadecaene.

Molecular Properties

• Compound Name: 15,33-ditert-butyl-3,9-bis(3,5-ditert-butylphenyl)-6-phenyl-3,9-diaza-24-boraundecacyclo[28.6.2.211,14.14,24.02,25.010,23.012,21.013,18.027,37.034,38.08,39]hentetraconta-1,4,6,8(39),10,12(21),13(18),14,16,19,22,25,27(37),28,30(38),31,33,35,40-nonadecaene
• PubChem CID: 170669945
• Molecular Formula: C80H81BN2
• Molecular Weight: 1081.35 g/mol
• Exact Mass: 1080.65
• IUPAC Name: 15,33-ditert-butyl-3,9-bis(3,5-ditert-butylphenyl)-6-phenyl-3,9-diaza-24-boraundecacyclo[28.6.2.211,14.14,24.02,25.010,23.012,21.013,18.027,37.034,38.08,39]hentetraconta-1,4,6,8(39),10,12(21),13(18),14,16,19,22,25,27(37),28,30(38),31,33,35,40-nonadecaene
• SMILES: CC(C)(C)c1cc(N2c3cc(-c4ccccc4)cc4c3B(c3cc5ccc6ccc(C(C)(C)C)c7ccc(c32)c5c67)c2cc3ccc5ccc(C(C)(C)C)c6ccc(c2N4c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c3c56)cc(C(C)(C)C)c1
• InChI: InChI=1S/C80H81BN2/c1-75(2,3)52-40-53(76(4,5)6)43-56(42-52)82-66-38-51(46-22-20-19-21-23-46)39-67-72(66)81(64-36-49-26-24-47-28-34-62(79(13,14)15)58-30-32-60(73(64)82)70(49)68(47)58)65-37-50-27-25-48-29-35-63(80(16,17)18)59-31-33-61(71(50)69(48)59)74(65)83(67)57-44-54(77(7,8)9)41-55(45-57)78(10,11)12/h19-45H,1-18H3
• InChIKey: XIRPEYUANKONKA-UHFFFAOYSA-N
• XLogP: 21.02
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1081.35
LogP ≤ 5	21.02
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_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 15,33-ditert-butyl-3,9-bis(3,5-ditert-butylphenyl)-6-phenyl-3,9-diaza-24-boraundecacyclo[28.6.2.211,14.14,24.02,25.010,23.012,21.013,18.027,37.034,38.08,39]hentetraconta-1,4,6,8(39),10,12(21),13(18),14,16,19,22,25,27(37),28,30(38),31,33,35,40-nonadecaene?

The IUPAC name of 15,33-ditert-butyl-3,9-bis(3,5-ditert-butylphenyl)-6-phenyl-3,9-diaza-24-boraundecacyclo[28.6.2.211,14.14,24.02,25.010,23.012,21.013,18.027,37.034,38.08,39]hentetraconta-1,4,6,8(39),10,12(21),13(18),14,16,19,22,25,27(37),28,30(38),31,33,35,40-nonadecaene (CID 170669945) is 15,33-ditert-butyl-3,9-bis(3,5-ditert-butylphenyl)-6-phenyl-3,9-diaza-24-boraundecacyclo[28.6.2.211,14.14,24.02,25.010,23.012,21.013,18.027,37.034,38.08,39]hentetraconta-1,4,6,8(39),10,12(21),13(18),14,16,19,22,25,27(37),28,30(38),31,33,35,40-nonadecaene.

What is the SMILES notation for 15,33-ditert-butyl-3,9-bis(3,5-ditert-butylphenyl)-6-phenyl-3,9-diaza-24-boraundecacyclo[28.6.2.211,14.14,24.02,25.010,23.012,21.013,18.027,37.034,38.08,39]hentetraconta-1,4,6,8(39),10,12(21),13(18),14,16,19,22,25,27(37),28,30(38),31,33,35,40-nonadecaene?

The canonical SMILES for 15,33-ditert-butyl-3,9-bis(3,5-ditert-butylphenyl)-6-phenyl-3,9-diaza-24-boraundecacyclo[28.6.2.211,14.14,24.02,25.010,23.012,21.013,18.027,37.034,38.08,39]hentetraconta-1,4,6,8(39),10,12(21),13(18),14,16,19,22,25,27(37),28,30(38),31,33,35,40-nonadecaene is CC(C)(C)c1cc(N2c3cc(-c4ccccc4)cc4c3B(c3cc5ccc6ccc(C(C)(C)C)c7ccc(c32)c5c67)c2cc3ccc5ccc(C(C)(C)C)c6ccc(c2N4c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c3c56)cc(C(C)(C)C)c1.

What is the InChIKey of 15,33-ditert-butyl-3,9-bis(3,5-ditert-butylphenyl)-6-phenyl-3,9-diaza-24-boraundecacyclo[28.6.2.211,14.14,24.02,25.010,23.012,21.013,18.027,37.034,38.08,39]hentetraconta-1,4,6,8(39),10,12(21),13(18),14,16,19,22,25,27(37),28,30(38),31,33,35,40-nonadecaene?

The InChIKey is XIRPEYUANKONKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H81BN2/c1-75(2,3)52-40-53(76(4,5)6)43-56(42-52)82-66-38-51(46-22-20-19-21-23-46)39-67-72(66)81(64-36-49-26-24-47-28-34-62(79(13,14)15)58-30-32-60(73(64)82)70(49)68(47)58)65-37-50-27-25-48-29-35-63(80(16,17)18)59-31-33-61(71(50)69(48)59)74(65)83(67)57-44-54(77(7,8)9)41-55(45-57)78(10,11)12/h19-45H,1-18H3.

What are the key properties of 15,33-ditert-butyl-3,9-bis(3,5-ditert-butylphenyl)-6-phenyl-3,9-diaza-24-boraundecacyclo[28.6.2.211,14.14,24.02,25.010,23.012,21.013,18.027,37.034,38.08,39]hentetraconta-1,4,6,8(39),10,12(21),13(18),14,16,19,22,25,27(37),28,30(38),31,33,35,40-nonadecaene?

15,33-ditert-butyl-3,9-bis(3,5-ditert-butylphenyl)-6-phenyl-3,9-diaza-24-boraundecacyclo[28.6.2.211,14.14,24.02,25.010,23.012,21.013,18.027,37.034,38.08,39]hentetraconta-1,4,6,8(39),10,12(21),13(18),14,16,19,22,25,27(37),28,30(38),31,33,35,40-nonadecaene has a molecular weight of 1081.35 g/mol, XLogP of 21.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 15,33-ditert-butyl-3,9-bis(3,5-ditert-butylphenyl)-6-phenyl-3,9-diaza-24-boraundecacyclo[28.6.2.211,14.14,24.02,25.010,23.012,21.013,18.027,37.034,38.08,39]hentetraconta-1,4,6,8(39),10,12(21),13(18),14,16,19,22,25,27(37),28,30(38),31,33,35,40-nonadecaene is sourced from PubChem (CID 170669945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).