22,29,36-tritert-butyl-26,32-bis(2,6-dimethylphenyl)-8,15-diphenyl-1,40,42-triaza-26,32-diboratetradecacyclo[22.19.1.127,31.02,19.03,40.04,38.05,18.06,11.012,17.020,44.025,43.033,41.034,39.042,45]pentatetraconta-2(19),3,5,7,9,11,13,15,17,20,22,24(44),25(43),27(45),28,30,33(41),34(39),35,37-icosaene

C80H67B2N3 — CID 168794945

About 22,29,36-tritert-butyl-26,32-bis(2,6-dimethylphenyl)-8,15-diphenyl-1,40,42-triaza-26,32-diboratetradecacyclo[22.19.1.127,31.02,19.03,40.04,38.05,18.06,11.012,17.020,44.025,43.033,41.034,39.042,45]pentatetraconta-2(19),3,5,7,9,11,13,15,17,20,22,24(44),25(43),27(45),28,30,33(41),34(39),35,37-icosaene

22,29,36-tritert-butyl-26,32-bis(2,6-dimethylphenyl)-8,15-diphenyl-1,40,42-triaza-26,32-diboratetradecacyclo[22.19.1.127,31.02,19.03,40.04,38.05,18.06,11.012,17.020,44.025,43.033,41.034,39.042,45]pentatetraconta-2(19),3,5,7,9,11,13,15,17,20,22,24(44),25(43),27(45),28,30,33(41),34(39),35,37-icosaene (PubChem CID 168794945) has the molecular formula C80H67B2N3 and a molecular weight of 1092.06 g/mol. Its IUPAC name is 22,29,36-tritert-butyl-26,32-bis(2,6-dimethylphenyl)-8,15-diphenyl-1,40,42-triaza-26,32-diboratetradecacyclo[22.19.1.127,31.02,19.03,40.04,38.05,18.06,11.012,17.020,44.025,43.033,41.034,39.042,45]pentatetraconta-2(19),3,5,7,9,11,13,15,17,20,22,24(44),25(43),27(45),28,30,33(41),34(39),35,37-icosaene.

Molecular Properties

• Compound Name: 22,29,36-tritert-butyl-26,32-bis(2,6-dimethylphenyl)-8,15-diphenyl-1,40,42-triaza-26,32-diboratetradecacyclo[22.19.1.127,31.02,19.03,40.04,38.05,18.06,11.012,17.020,44.025,43.033,41.034,39.042,45]pentatetraconta-2(19),3,5,7,9,11,13,15,17,20,22,24(44),25(43),27(45),28,30,33(41),34(39),35,37-icosaene
• PubChem CID: 168794945
• Molecular Formula: C80H67B2N3
• Molecular Weight: 1092.06 g/mol
• Exact Mass: 1091.55
• IUPAC Name: 22,29,36-tritert-butyl-26,32-bis(2,6-dimethylphenyl)-8,15-diphenyl-1,40,42-triaza-26,32-diboratetradecacyclo[22.19.1.127,31.02,19.03,40.04,38.05,18.06,11.012,17.020,44.025,43.033,41.034,39.042,45]pentatetraconta-2(19),3,5,7,9,11,13,15,17,20,22,24(44),25(43),27(45),28,30,33(41),34(39),35,37-icosaene
• SMILES: Cc1cccc(C)c1B1c2cc(C(C)(C)C)cc3c2-n2c4c1c1cc(C(C)(C)C)cc5c6c7c8cc(-c9ccccc9)ccc8c8ccc(-c9ccccc9)cc8c7c7c8cc(C(C)(C)C)cc9c(c2n(c98)c7c6n4c15)B3c1c(C)cccc1C
• InChI: InChI=1S/C80H67B2N3/c1-42-22-20-23-43(2)67(42)81-61-40-52(80(11,12)13)41-62-73(61)85-76-69(81)59-38-50(78(5,6)7)36-57-65-63-55-34-48(46-26-16-14-17-27-46)30-32-53(55)54-33-31-49(47-28-18-15-19-29-47)35-56(54)64(63)66-58-37-51(79(8,9)10)39-60-70(82(62)68-44(3)24-21-25-45(68)4)77(85)84(72(58)60)75(66)74(65)83(76)71(57)59/h14-41H,1-13H3
• InChIKey: XBUYVMXPMBWFEA-UHFFFAOYSA-N
• XLogP: 16.64
• TPSA: 13.75 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1092.06
LogP ≤ 5	16.64
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 22,29,36-tritert-butyl-26,32-bis(2,6-dimethylphenyl)-8,15-diphenyl-1,40,42-triaza-26,32-diboratetradecacyclo[22.19.1.127,31.02,19.03,40.04,38.05,18.06,11.012,17.020,44.025,43.033,41.034,39.042,45]pentatetraconta-2(19),3,5,7,9,11,13,15,17,20,22,24(44),25(43),27(45),28,30,33(41),34(39),35,37-icosaene?

The IUPAC name of 22,29,36-tritert-butyl-26,32-bis(2,6-dimethylphenyl)-8,15-diphenyl-1,40,42-triaza-26,32-diboratetradecacyclo[22.19.1.127,31.02,19.03,40.04,38.05,18.06,11.012,17.020,44.025,43.033,41.034,39.042,45]pentatetraconta-2(19),3,5,7,9,11,13,15,17,20,22,24(44),25(43),27(45),28,30,33(41),34(39),35,37-icosaene (CID 168794945) is 22,29,36-tritert-butyl-26,32-bis(2,6-dimethylphenyl)-8,15-diphenyl-1,40,42-triaza-26,32-diboratetradecacyclo[22.19.1.127,31.02,19.03,40.04,38.05,18.06,11.012,17.020,44.025,43.033,41.034,39.042,45]pentatetraconta-2(19),3,5,7,9,11,13,15,17,20,22,24(44),25(43),27(45),28,30,33(41),34(39),35,37-icosaene.

What is the SMILES notation for 22,29,36-tritert-butyl-26,32-bis(2,6-dimethylphenyl)-8,15-diphenyl-1,40,42-triaza-26,32-diboratetradecacyclo[22.19.1.127,31.02,19.03,40.04,38.05,18.06,11.012,17.020,44.025,43.033,41.034,39.042,45]pentatetraconta-2(19),3,5,7,9,11,13,15,17,20,22,24(44),25(43),27(45),28,30,33(41),34(39),35,37-icosaene?

The canonical SMILES for 22,29,36-tritert-butyl-26,32-bis(2,6-dimethylphenyl)-8,15-diphenyl-1,40,42-triaza-26,32-diboratetradecacyclo[22.19.1.127,31.02,19.03,40.04,38.05,18.06,11.012,17.020,44.025,43.033,41.034,39.042,45]pentatetraconta-2(19),3,5,7,9,11,13,15,17,20,22,24(44),25(43),27(45),28,30,33(41),34(39),35,37-icosaene is Cc1cccc(C)c1B1c2cc(C(C)(C)C)cc3c2-n2c4c1c1cc(C(C)(C)C)cc5c6c7c8cc(-c9ccccc9)ccc8c8ccc(-c9ccccc9)cc8c7c7c8cc(C(C)(C)C)cc9c(c2n(c98)c7c6n4c15)B3c1c(C)cccc1C.

What is the InChIKey of 22,29,36-tritert-butyl-26,32-bis(2,6-dimethylphenyl)-8,15-diphenyl-1,40,42-triaza-26,32-diboratetradecacyclo[22.19.1.127,31.02,19.03,40.04,38.05,18.06,11.012,17.020,44.025,43.033,41.034,39.042,45]pentatetraconta-2(19),3,5,7,9,11,13,15,17,20,22,24(44),25(43),27(45),28,30,33(41),34(39),35,37-icosaene?

The InChIKey is XBUYVMXPMBWFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H67B2N3/c1-42-22-20-23-43(2)67(42)81-61-40-52(80(11,12)13)41-62-73(61)85-76-69(81)59-38-50(78(5,6)7)36-57-65-63-55-34-48(46-26-16-14-17-27-46)30-32-53(55)54-33-31-49(47-28-18-15-19-29-47)35-56(54)64(63)66-58-37-51(79(8,9)10)39-60-70(82(62)68-44(3)24-21-25-45(68)4)77(85)84(72(58)60)75(66)74(65)83(76)71(57)59/h14-41H,1-13H3.

What are the key properties of 22,29,36-tritert-butyl-26,32-bis(2,6-dimethylphenyl)-8,15-diphenyl-1,40,42-triaza-26,32-diboratetradecacyclo[22.19.1.127,31.02,19.03,40.04,38.05,18.06,11.012,17.020,44.025,43.033,41.034,39.042,45]pentatetraconta-2(19),3,5,7,9,11,13,15,17,20,22,24(44),25(43),27(45),28,30,33(41),34(39),35,37-icosaene?

22,29,36-tritert-butyl-26,32-bis(2,6-dimethylphenyl)-8,15-diphenyl-1,40,42-triaza-26,32-diboratetradecacyclo[22.19.1.127,31.02,19.03,40.04,38.05,18.06,11.012,17.020,44.025,43.033,41.034,39.042,45]pentatetraconta-2(19),3,5,7,9,11,13,15,17,20,22,24(44),25(43),27(45),28,30,33(41),34(39),35,37-icosaene has a molecular weight of 1092.06 g/mol, XLogP of 16.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 22,29,36-tritert-butyl-26,32-bis(2,6-dimethylphenyl)-8,15-diphenyl-1,40,42-triaza-26,32-diboratetradecacyclo[22.19.1.127,31.02,19.03,40.04,38.05,18.06,11.012,17.020,44.025,43.033,41.034,39.042,45]pentatetraconta-2(19),3,5,7,9,11,13,15,17,20,22,24(44),25(43),27(45),28,30,33(41),34(39),35,37-icosaene is sourced from PubChem (CID 168794945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).