26-(3,5-ditert-butylphenyl)-30,37-dimethyl-16-oxa-2,26-diaza-1-boraundecacyclo[23.15.1.12,9.03,8.014,41.015,23.017,22.027,40.029,38.031,36.013,42]dotetraconta-3,5,7,9(42),10,12,14,17,19,21,23,25(41),27,29,31,33,35,37,39-nonadecaene

C54H45BN2O — CID 156896340

About 26-(3,5-ditert-butylphenyl)-30,37-dimethyl-16-oxa-2,26-diaza-1-boraundecacyclo[23.15.1.12,9.03,8.014,41.015,23.017,22.027,40.029,38.031,36.013,42]dotetraconta-3,5,7,9(42),10,12,14,17,19,21,23,25(41),27,29,31,33,35,37,39-nonadecaene

26-(3,5-ditert-butylphenyl)-30,37-dimethyl-16-oxa-2,26-diaza-1-boraundecacyclo[23.15.1.12,9.03,8.014,41.015,23.017,22.027,40.029,38.031,36.013,42]dotetraconta-3,5,7,9(42),10,12,14,17,19,21,23,25(41),27,29,31,33,35,37,39-nonadecaene (PubChem CID 156896340) has the molecular formula C54H45BN2O and a molecular weight of 748.78 g/mol. Its IUPAC name is 26-(3,5-ditert-butylphenyl)-30,37-dimethyl-16-oxa-2,26-diaza-1-boraundecacyclo[23.15.1.12,9.03,8.014,41.015,23.017,22.027,40.029,38.031,36.013,42]dotetraconta-3,5,7,9(42),10,12,14,17,19,21,23,25(41),27,29,31,33,35,37,39-nonadecaene.

Molecular Properties

• Compound Name: 26-(3,5-ditert-butylphenyl)-30,37-dimethyl-16-oxa-2,26-diaza-1-boraundecacyclo[23.15.1.12,9.03,8.014,41.015,23.017,22.027,40.029,38.031,36.013,42]dotetraconta-3,5,7,9(42),10,12,14,17,19,21,23,25(41),27,29,31,33,35,37,39-nonadecaene
• PubChem CID: 156896340
• Molecular Formula: C54H45BN2O
• Molecular Weight: 748.78 g/mol
• Exact Mass: 748.36
• IUPAC Name: 26-(3,5-ditert-butylphenyl)-30,37-dimethyl-16-oxa-2,26-diaza-1-boraundecacyclo[23.15.1.12,9.03,8.014,41.015,23.017,22.027,40.029,38.031,36.013,42]dotetraconta-3,5,7,9(42),10,12,14,17,19,21,23,25(41),27,29,31,33,35,37,39-nonadecaene
• SMILES: Cc1c2ccccc2c(C)c2cc3c(cc12)B1c2c(cc4c(oc5ccccc54)c2-c2cccc4c5ccccc5n1c24)N3c1cc(C(C)(C)C)cc(C(C)(C)C)c1
• InChI: InChI=1S/C54H45BN2O/c1-30-35-16-9-10-17-36(35)31(2)42-28-46-44(27-41(30)42)55-50-47(56(46)34-25-32(53(3,4)5)24-33(26-34)54(6,7)8)29-43-38-19-12-14-23-48(38)58-52(43)49(50)40-21-15-20-39-37-18-11-13-22-45(37)57(55)51(39)40/h9-29H,1-8H3
• InChIKey: LQRMYJJKRIKTJI-UHFFFAOYSA-N
• XLogP: 13.63
• TPSA: 21.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.78
LogP ≤ 5	13.63
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_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 26-(3,5-ditert-butylphenyl)-30,37-dimethyl-16-oxa-2,26-diaza-1-boraundecacyclo[23.15.1.12,9.03,8.014,41.015,23.017,22.027,40.029,38.031,36.013,42]dotetraconta-3,5,7,9(42),10,12,14,17,19,21,23,25(41),27,29,31,33,35,37,39-nonadecaene?

The IUPAC name of 26-(3,5-ditert-butylphenyl)-30,37-dimethyl-16-oxa-2,26-diaza-1-boraundecacyclo[23.15.1.12,9.03,8.014,41.015,23.017,22.027,40.029,38.031,36.013,42]dotetraconta-3,5,7,9(42),10,12,14,17,19,21,23,25(41),27,29,31,33,35,37,39-nonadecaene (CID 156896340) is 26-(3,5-ditert-butylphenyl)-30,37-dimethyl-16-oxa-2,26-diaza-1-boraundecacyclo[23.15.1.12,9.03,8.014,41.015,23.017,22.027,40.029,38.031,36.013,42]dotetraconta-3,5,7,9(42),10,12,14,17,19,21,23,25(41),27,29,31,33,35,37,39-nonadecaene.

What is the SMILES notation for 26-(3,5-ditert-butylphenyl)-30,37-dimethyl-16-oxa-2,26-diaza-1-boraundecacyclo[23.15.1.12,9.03,8.014,41.015,23.017,22.027,40.029,38.031,36.013,42]dotetraconta-3,5,7,9(42),10,12,14,17,19,21,23,25(41),27,29,31,33,35,37,39-nonadecaene?

The canonical SMILES for 26-(3,5-ditert-butylphenyl)-30,37-dimethyl-16-oxa-2,26-diaza-1-boraundecacyclo[23.15.1.12,9.03,8.014,41.015,23.017,22.027,40.029,38.031,36.013,42]dotetraconta-3,5,7,9(42),10,12,14,17,19,21,23,25(41),27,29,31,33,35,37,39-nonadecaene is Cc1c2ccccc2c(C)c2cc3c(cc12)B1c2c(cc4c(oc5ccccc54)c2-c2cccc4c5ccccc5n1c24)N3c1cc(C(C)(C)C)cc(C(C)(C)C)c1.

What is the InChIKey of 26-(3,5-ditert-butylphenyl)-30,37-dimethyl-16-oxa-2,26-diaza-1-boraundecacyclo[23.15.1.12,9.03,8.014,41.015,23.017,22.027,40.029,38.031,36.013,42]dotetraconta-3,5,7,9(42),10,12,14,17,19,21,23,25(41),27,29,31,33,35,37,39-nonadecaene?

The InChIKey is LQRMYJJKRIKTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H45BN2O/c1-30-35-16-9-10-17-36(35)31(2)42-28-46-44(27-41(30)42)55-50-47(56(46)34-25-32(53(3,4)5)24-33(26-34)54(6,7)8)29-43-38-19-12-14-23-48(38)58-52(43)49(50)40-21-15-20-39-37-18-11-13-22-45(37)57(55)51(39)40/h9-29H,1-8H3.

What are the key properties of 26-(3,5-ditert-butylphenyl)-30,37-dimethyl-16-oxa-2,26-diaza-1-boraundecacyclo[23.15.1.12,9.03,8.014,41.015,23.017,22.027,40.029,38.031,36.013,42]dotetraconta-3,5,7,9(42),10,12,14,17,19,21,23,25(41),27,29,31,33,35,37,39-nonadecaene?

26-(3,5-ditert-butylphenyl)-30,37-dimethyl-16-oxa-2,26-diaza-1-boraundecacyclo[23.15.1.12,9.03,8.014,41.015,23.017,22.027,40.029,38.031,36.013,42]dotetraconta-3,5,7,9(42),10,12,14,17,19,21,23,25(41),27,29,31,33,35,37,39-nonadecaene has a molecular weight of 748.78 g/mol, XLogP of 13.63, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 26-(3,5-ditert-butylphenyl)-30,37-dimethyl-16-oxa-2,26-diaza-1-boraundecacyclo[23.15.1.12,9.03,8.014,41.015,23.017,22.027,40.029,38.031,36.013,42]dotetraconta-3,5,7,9(42),10,12,14,17,19,21,23,25(41),27,29,31,33,35,37,39-nonadecaene is sourced from PubChem (CID 156896340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).