19,35-ditert-butyl-39-(4-tert-butylphenyl)-5,24-dioxa-15,39-diaza-1-boraundecacyclo[20.17.2.02,14.04,12.06,11.015,41.016,21.023,31.025,30.032,40.033,38]hentetraconta-2,4(12),6,8,10,13,16(21),17,19,22(41),23(31),25,27,29,32(40),33(38),34,36-octadecaene

C54H47BN2O2 — CID 174119390

About 19,35-ditert-butyl-39-(4-tert-butylphenyl)-5,24-dioxa-15,39-diaza-1-boraundecacyclo[20.17.2.02,14.04,12.06,11.015,41.016,21.023,31.025,30.032,40.033,38]hentetraconta-2,4(12),6,8,10,13,16(21),17,19,22(41),23(31),25,27,29,32(40),33(38),34,36-octadecaene

19,35-ditert-butyl-39-(4-tert-butylphenyl)-5,24-dioxa-15,39-diaza-1-boraundecacyclo[20.17.2.02,14.04,12.06,11.015,41.016,21.023,31.025,30.032,40.033,38]hentetraconta-2,4(12),6,8,10,13,16(21),17,19,22(41),23(31),25,27,29,32(40),33(38),34,36-octadecaene (PubChem CID 174119390) has the molecular formula C54H47BN2O2 and a molecular weight of 766.79 g/mol. Its IUPAC name is 19,35-ditert-butyl-39-(4-tert-butylphenyl)-5,24-dioxa-15,39-diaza-1-boraundecacyclo[20.17.2.02,14.04,12.06,11.015,41.016,21.023,31.025,30.032,40.033,38]hentetraconta-2,4(12),6,8,10,13,16(21),17,19,22(41),23(31),25,27,29,32(40),33(38),34,36-octadecaene.

Molecular Properties

• Compound Name: 19,35-ditert-butyl-39-(4-tert-butylphenyl)-5,24-dioxa-15,39-diaza-1-boraundecacyclo[20.17.2.02,14.04,12.06,11.015,41.016,21.023,31.025,30.032,40.033,38]hentetraconta-2,4(12),6,8,10,13,16(21),17,19,22(41),23(31),25,27,29,32(40),33(38),34,36-octadecaene
• PubChem CID: 174119390
• Molecular Formula: C54H47BN2O2
• Molecular Weight: 766.79 g/mol
• Exact Mass: 766.37
• IUPAC Name: 19,35-ditert-butyl-39-(4-tert-butylphenyl)-5,24-dioxa-15,39-diaza-1-boraundecacyclo[20.17.2.02,14.04,12.06,11.015,41.016,21.023,31.025,30.032,40.033,38]hentetraconta-2,4(12),6,8,10,13,16(21),17,19,22(41),23(31),25,27,29,32(40),33(38),34,36-octadecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4cc5oc6ccccc6c5cc4-n4c5ccc(C(C)(C)C)cc5c5c6oc7ccccc7c6c(c3c54)-c3cc(C(C)(C)C)ccc32)cc1
• InChI: InChI=1S/C54H47BN2O2/c1-52(2,3)30-18-22-33(23-19-30)57-41-25-21-32(54(7,8)9)27-38(41)46-47-35-15-11-13-17-44(35)59-51(47)48-37-26-31(53(4,5)6)20-24-40(37)56-42-28-36-34-14-10-12-16-43(34)58-45(36)29-39(42)55(57)49(46)50(48)56/h10-29H,1-9H3
• InChIKey: WZQGMQNMBKHEGG-UHFFFAOYSA-N
• XLogP: 13.71
• TPSA: 34.45 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.79
LogP ≤ 5	13.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 19,35-ditert-butyl-39-(4-tert-butylphenyl)-5,24-dioxa-15,39-diaza-1-boraundecacyclo[20.17.2.02,14.04,12.06,11.015,41.016,21.023,31.025,30.032,40.033,38]hentetraconta-2,4(12),6,8,10,13,16(21),17,19,22(41),23(31),25,27,29,32(40),33(38),34,36-octadecaene?

The IUPAC name of 19,35-ditert-butyl-39-(4-tert-butylphenyl)-5,24-dioxa-15,39-diaza-1-boraundecacyclo[20.17.2.02,14.04,12.06,11.015,41.016,21.023,31.025,30.032,40.033,38]hentetraconta-2,4(12),6,8,10,13,16(21),17,19,22(41),23(31),25,27,29,32(40),33(38),34,36-octadecaene (CID 174119390) is 19,35-ditert-butyl-39-(4-tert-butylphenyl)-5,24-dioxa-15,39-diaza-1-boraundecacyclo[20.17.2.02,14.04,12.06,11.015,41.016,21.023,31.025,30.032,40.033,38]hentetraconta-2,4(12),6,8,10,13,16(21),17,19,22(41),23(31),25,27,29,32(40),33(38),34,36-octadecaene.

What is the SMILES notation for 19,35-ditert-butyl-39-(4-tert-butylphenyl)-5,24-dioxa-15,39-diaza-1-boraundecacyclo[20.17.2.02,14.04,12.06,11.015,41.016,21.023,31.025,30.032,40.033,38]hentetraconta-2,4(12),6,8,10,13,16(21),17,19,22(41),23(31),25,27,29,32(40),33(38),34,36-octadecaene?

The canonical SMILES for 19,35-ditert-butyl-39-(4-tert-butylphenyl)-5,24-dioxa-15,39-diaza-1-boraundecacyclo[20.17.2.02,14.04,12.06,11.015,41.016,21.023,31.025,30.032,40.033,38]hentetraconta-2,4(12),6,8,10,13,16(21),17,19,22(41),23(31),25,27,29,32(40),33(38),34,36-octadecaene is CC(C)(C)c1ccc(N2B3c4cc5oc6ccccc6c5cc4-n4c5ccc(C(C)(C)C)cc5c5c6oc7ccccc7c6c(c3c54)-c3cc(C(C)(C)C)ccc32)cc1.

What is the InChIKey of 19,35-ditert-butyl-39-(4-tert-butylphenyl)-5,24-dioxa-15,39-diaza-1-boraundecacyclo[20.17.2.02,14.04,12.06,11.015,41.016,21.023,31.025,30.032,40.033,38]hentetraconta-2,4(12),6,8,10,13,16(21),17,19,22(41),23(31),25,27,29,32(40),33(38),34,36-octadecaene?

The InChIKey is WZQGMQNMBKHEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H47BN2O2/c1-52(2,3)30-18-22-33(23-19-30)57-41-25-21-32(54(7,8)9)27-38(41)46-47-35-15-11-13-17-44(35)59-51(47)48-37-26-31(53(4,5)6)20-24-40(37)56-42-28-36-34-14-10-12-16-43(34)58-45(36)29-39(42)55(57)49(46)50(48)56/h10-29H,1-9H3.

What are the key properties of 19,35-ditert-butyl-39-(4-tert-butylphenyl)-5,24-dioxa-15,39-diaza-1-boraundecacyclo[20.17.2.02,14.04,12.06,11.015,41.016,21.023,31.025,30.032,40.033,38]hentetraconta-2,4(12),6,8,10,13,16(21),17,19,22(41),23(31),25,27,29,32(40),33(38),34,36-octadecaene?

19,35-ditert-butyl-39-(4-tert-butylphenyl)-5,24-dioxa-15,39-diaza-1-boraundecacyclo[20.17.2.02,14.04,12.06,11.015,41.016,21.023,31.025,30.032,40.033,38]hentetraconta-2,4(12),6,8,10,13,16(21),17,19,22(41),23(31),25,27,29,32(40),33(38),34,36-octadecaene has a molecular weight of 766.79 g/mol, XLogP of 13.71, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 19,35-ditert-butyl-39-(4-tert-butylphenyl)-5,24-dioxa-15,39-diaza-1-boraundecacyclo[20.17.2.02,14.04,12.06,11.015,41.016,21.023,31.025,30.032,40.033,38]hentetraconta-2,4(12),6,8,10,13,16(21),17,19,22(41),23(31),25,27,29,32(40),33(38),34,36-octadecaene is sourced from PubChem (CID 174119390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).