18,24-bis(4-tert-butylphenyl)-21-(2,6-diphenyl-4-pyridinyl)-18,24-diaza-3-boraundecacyclo[28.6.2.25,8.13,19.02,25.04,17.06,15.07,12.027,37.034,38.023,39]hentetraconta-1(37),2(25),4(17),5,7(12),8,10,13,15,19,21,23(39),26,28,30(38),31,33,35,40-nonadecaene

C75H56BN3 — CID 169072810

About 18,24-bis(4-tert-butylphenyl)-21-(2,6-diphenyl-4-pyridinyl)-18,24-diaza-3-boraundecacyclo[28.6.2.25,8.13,19.02,25.04,17.06,15.07,12.027,37.034,38.023,39]hentetraconta-1(37),2(25),4(17),5,7(12),8,10,13,15,19,21,23(39),26,28,30(38),31,33,35,40-nonadecaene

18,24-bis(4-tert-butylphenyl)-21-(2,6-diphenyl-4-pyridinyl)-18,24-diaza-3-boraundecacyclo[28.6.2.25,8.13,19.02,25.04,17.06,15.07,12.027,37.034,38.023,39]hentetraconta-1(37),2(25),4(17),5,7(12),8,10,13,15,19,21,23(39),26,28,30(38),31,33,35,40-nonadecaene (PubChem CID 169072810) has the molecular formula C75H56BN3 and a molecular weight of 1010.11 g/mol. Its IUPAC name is 18,24-bis(4-tert-butylphenyl)-21-(2,6-diphenyl-4-pyridinyl)-18,24-diaza-3-boraundecacyclo[28.6.2.25,8.13,19.02,25.04,17.06,15.07,12.027,37.034,38.023,39]hentetraconta-1(37),2(25),4(17),5,7(12),8,10,13,15,19,21,23(39),26,28,30(38),31,33,35,40-nonadecaene.

Molecular Properties

• Compound Name: 18,24-bis(4-tert-butylphenyl)-21-(2,6-diphenyl-4-pyridinyl)-18,24-diaza-3-boraundecacyclo[28.6.2.25,8.13,19.02,25.04,17.06,15.07,12.027,37.034,38.023,39]hentetraconta-1(37),2(25),4(17),5,7(12),8,10,13,15,19,21,23(39),26,28,30(38),31,33,35,40-nonadecaene
• PubChem CID: 169072810
• Molecular Formula: C75H56BN3
• Molecular Weight: 1010.11 g/mol
• Exact Mass: 1009.46
• IUPAC Name: 18,24-bis(4-tert-butylphenyl)-21-(2,6-diphenyl-4-pyridinyl)-18,24-diaza-3-boraundecacyclo[28.6.2.25,8.13,19.02,25.04,17.06,15.07,12.027,37.034,38.023,39]hentetraconta-1(37),2(25),4(17),5,7(12),8,10,13,15,19,21,23(39),26,28,30(38),31,33,35,40-nonadecaene
• SMILES: CC(C)(C)c1ccc(N2c3cc(-c4cc(-c5ccccc5)nc(-c5ccccc5)c4)cc4c3B(c3c2cc2ccc5cccc6ccc3c2c56)c2c(cc3ccc5cccc6ccc2c3c56)N4c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C75H56BN3/c1-74(2,3)55-29-33-57(34-30-55)78-63-41-51-25-23-47-19-13-21-49-27-37-59(69(51)67(47)49)71(63)76-72-60-38-28-50-22-14-20-48-24-26-52(70(60)68(48)50)42-64(72)79(58-35-31-56(32-36-58)75(4,5)6)66-44-54(43-65(78)73(66)76)53-39-61(45-15-9-7-10-16-45)77-62(40-53)46-17-11-8-12-18-46/h7-44H,1-6H3
• InChIKey: SMCUYHYCSOPYPX-UHFFFAOYSA-N
• XLogP: 18.56
• TPSA: 19.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1010.11
LogP ≤ 5	18.56
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 18,24-bis(4-tert-butylphenyl)-21-(2,6-diphenyl-4-pyridinyl)-18,24-diaza-3-boraundecacyclo[28.6.2.25,8.13,19.02,25.04,17.06,15.07,12.027,37.034,38.023,39]hentetraconta-1(37),2(25),4(17),5,7(12),8,10,13,15,19,21,23(39),26,28,30(38),31,33,35,40-nonadecaene?

The IUPAC name of 18,24-bis(4-tert-butylphenyl)-21-(2,6-diphenyl-4-pyridinyl)-18,24-diaza-3-boraundecacyclo[28.6.2.25,8.13,19.02,25.04,17.06,15.07,12.027,37.034,38.023,39]hentetraconta-1(37),2(25),4(17),5,7(12),8,10,13,15,19,21,23(39),26,28,30(38),31,33,35,40-nonadecaene (CID 169072810) is 18,24-bis(4-tert-butylphenyl)-21-(2,6-diphenyl-4-pyridinyl)-18,24-diaza-3-boraundecacyclo[28.6.2.25,8.13,19.02,25.04,17.06,15.07,12.027,37.034,38.023,39]hentetraconta-1(37),2(25),4(17),5,7(12),8,10,13,15,19,21,23(39),26,28,30(38),31,33,35,40-nonadecaene.

What is the SMILES notation for 18,24-bis(4-tert-butylphenyl)-21-(2,6-diphenyl-4-pyridinyl)-18,24-diaza-3-boraundecacyclo[28.6.2.25,8.13,19.02,25.04,17.06,15.07,12.027,37.034,38.023,39]hentetraconta-1(37),2(25),4(17),5,7(12),8,10,13,15,19,21,23(39),26,28,30(38),31,33,35,40-nonadecaene?

The canonical SMILES for 18,24-bis(4-tert-butylphenyl)-21-(2,6-diphenyl-4-pyridinyl)-18,24-diaza-3-boraundecacyclo[28.6.2.25,8.13,19.02,25.04,17.06,15.07,12.027,37.034,38.023,39]hentetraconta-1(37),2(25),4(17),5,7(12),8,10,13,15,19,21,23(39),26,28,30(38),31,33,35,40-nonadecaene is CC(C)(C)c1ccc(N2c3cc(-c4cc(-c5ccccc5)nc(-c5ccccc5)c4)cc4c3B(c3c2cc2ccc5cccc6ccc3c2c56)c2c(cc3ccc5cccc6ccc2c3c56)N4c2ccc(C(C)(C)C)cc2)cc1.

What is the InChIKey of 18,24-bis(4-tert-butylphenyl)-21-(2,6-diphenyl-4-pyridinyl)-18,24-diaza-3-boraundecacyclo[28.6.2.25,8.13,19.02,25.04,17.06,15.07,12.027,37.034,38.023,39]hentetraconta-1(37),2(25),4(17),5,7(12),8,10,13,15,19,21,23(39),26,28,30(38),31,33,35,40-nonadecaene?

The InChIKey is SMCUYHYCSOPYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H56BN3/c1-74(2,3)55-29-33-57(34-30-55)78-63-41-51-25-23-47-19-13-21-49-27-37-59(69(51)67(47)49)71(63)76-72-60-38-28-50-22-14-20-48-24-26-52(70(60)68(48)50)42-64(72)79(58-35-31-56(32-36-58)75(4,5)6)66-44-54(43-65(78)73(66)76)53-39-61(45-15-9-7-10-16-45)77-62(40-53)46-17-11-8-12-18-46/h7-44H,1-6H3.

What are the key properties of 18,24-bis(4-tert-butylphenyl)-21-(2,6-diphenyl-4-pyridinyl)-18,24-diaza-3-boraundecacyclo[28.6.2.25,8.13,19.02,25.04,17.06,15.07,12.027,37.034,38.023,39]hentetraconta-1(37),2(25),4(17),5,7(12),8,10,13,15,19,21,23(39),26,28,30(38),31,33,35,40-nonadecaene?

18,24-bis(4-tert-butylphenyl)-21-(2,6-diphenyl-4-pyridinyl)-18,24-diaza-3-boraundecacyclo[28.6.2.25,8.13,19.02,25.04,17.06,15.07,12.027,37.034,38.023,39]hentetraconta-1(37),2(25),4(17),5,7(12),8,10,13,15,19,21,23(39),26,28,30(38),31,33,35,40-nonadecaene has a molecular weight of 1010.11 g/mol, XLogP of 18.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 18,24-bis(4-tert-butylphenyl)-21-(2,6-diphenyl-4-pyridinyl)-18,24-diaza-3-boraundecacyclo[28.6.2.25,8.13,19.02,25.04,17.06,15.07,12.027,37.034,38.023,39]hentetraconta-1(37),2(25),4(17),5,7(12),8,10,13,15,19,21,23(39),26,28,30(38),31,33,35,40-nonadecaene is sourced from PubChem (CID 169072810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).