3,9-bis(3,5-ditert-butylphenyl)-6-(2,6-dimethyl-4-phenylphenyl)-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

C80H73BN2 — CID 170670296

About 3,9-bis(3,5-ditert-butylphenyl)-6-(2,6-dimethyl-4-phenylphenyl)-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

3,9-bis(3,5-ditert-butylphenyl)-6-(2,6-dimethyl-4-phenylphenyl)-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 170670296) has the molecular formula C80H73BN2 and a molecular weight of 1073.29 g/mol. Its IUPAC name is 3,9-bis(3,5-ditert-butylphenyl)-6-(2,6-dimethyl-4-phenylphenyl)-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: 3,9-bis(3,5-ditert-butylphenyl)-6-(2,6-dimethyl-4-phenylphenyl)-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: 170670296
• Molecular Formula: C80H73BN2
• Molecular Weight: 1073.29 g/mol
• Exact Mass: 1072.59
• IUPAC Name: 3,9-bis(3,5-ditert-butylphenyl)-6-(2,6-dimethyl-4-phenylphenyl)-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: Cc1cc(-c2ccccc2)cc(C)c1-c1cc2c3c(c1)N(c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1c(cc4ccc5cccc6ccc1c4c56)B3c1cc3ccc4cccc5ccc(c1N2c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c3c45
• InChI: InChI=1S/C80H73BN2/c1-46-34-55(48-20-16-15-17-21-48)35-47(2)69(46)56-38-67-74-68(39-56)83(62-44-59(79(9,10)11)41-60(45-62)80(12,13)14)76-64-33-31-52-25-19-23-50-27-29-54(73(64)71(50)52)37-66(76)81(74)65-36-53-28-26-49-22-18-24-51-30-32-63(72(53)70(49)51)75(65)82(67)61-42-57(77(3,4)5)40-58(43-61)78(6,7)8/h15-45H,1-14H3
• InChIKey: SUWRCYUKHAXVPE-UHFFFAOYSA-N
• XLogP: 20.70
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1073.29
LogP ≤ 5	20.70
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 3,9-bis(3,5-ditert-butylphenyl)-6-(2,6-dimethyl-4-phenylphenyl)-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 3,9-bis(3,5-ditert-butylphenyl)-6-(2,6-dimethyl-4-phenylphenyl)-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 170670296) is 3,9-bis(3,5-ditert-butylphenyl)-6-(2,6-dimethyl-4-phenylphenyl)-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 3,9-bis(3,5-ditert-butylphenyl)-6-(2,6-dimethyl-4-phenylphenyl)-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 3,9-bis(3,5-ditert-butylphenyl)-6-(2,6-dimethyl-4-phenylphenyl)-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 Cc1cc(-c2ccccc2)cc(C)c1-c1cc2c3c(c1)N(c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1c(cc4ccc5cccc6ccc1c4c56)B3c1cc3ccc4cccc5ccc(c1N2c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c3c45.

What is the InChIKey of 3,9-bis(3,5-ditert-butylphenyl)-6-(2,6-dimethyl-4-phenylphenyl)-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 SUWRCYUKHAXVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H73BN2/c1-46-34-55(48-20-16-15-17-21-48)35-47(2)69(46)56-38-67-74-68(39-56)83(62-44-59(79(9,10)11)41-60(45-62)80(12,13)14)76-64-33-31-52-25-19-23-50-27-29-54(73(64)71(50)52)37-66(76)81(74)65-36-53-28-26-49-22-18-24-51-30-32-63(72(53)70(49)51)75(65)82(67)61-42-57(77(3,4)5)40-58(43-61)78(6,7)8/h15-45H,1-14H3.

What are the key properties of 3,9-bis(3,5-ditert-butylphenyl)-6-(2,6-dimethyl-4-phenylphenyl)-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?

3,9-bis(3,5-ditert-butylphenyl)-6-(2,6-dimethyl-4-phenylphenyl)-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 1073.29 g/mol, XLogP of 20.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3,9-bis(3,5-ditert-butylphenyl)-6-(2,6-dimethyl-4-phenylphenyl)-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 170670296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).