19,27-ditert-butyl-N,N,15-tris(4-tert-butylphenyl)-5,32-dioxa-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.06,11.016,40.017,22.024,29.030,41.031,39.033,38]hentetraconta-1(40),2(14),3,6(11),7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),33,35,37-octadecaen-9-amine

C74H72BN3O2 — CID 174126238

About 19,27-ditert-butyl-N,N,15-tris(4-tert-butylphenyl)-5,32-dioxa-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.06,11.016,40.017,22.024,29.030,41.031,39.033,38]hentetraconta-1(40),2(14),3,6(11),7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),33,35,37-octadecaen-9-amine

19,27-ditert-butyl-N,N,15-tris(4-tert-butylphenyl)-5,32-dioxa-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.06,11.016,40.017,22.024,29.030,41.031,39.033,38]hentetraconta-1(40),2(14),3,6(11),7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),33,35,37-octadecaen-9-amine (PubChem CID 174126238) has the molecular formula C74H72BN3O2 and a molecular weight of 1046.22 g/mol. Its IUPAC name is 19,27-ditert-butyl-N,N,15-tris(4-tert-butylphenyl)-5,32-dioxa-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.06,11.016,40.017,22.024,29.030,41.031,39.033,38]hentetraconta-1(40),2(14),3,6(11),7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),33,35,37-octadecaen-9-amine.

Molecular Properties

• Compound Name: 19,27-ditert-butyl-N,N,15-tris(4-tert-butylphenyl)-5,32-dioxa-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.06,11.016,40.017,22.024,29.030,41.031,39.033,38]hentetraconta-1(40),2(14),3,6(11),7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),33,35,37-octadecaen-9-amine
• PubChem CID: 174126238
• Molecular Formula: C74H72BN3O2
• Molecular Weight: 1046.22 g/mol
• Exact Mass: 1045.57
• IUPAC Name: 19,27-ditert-butyl-N,N,15-tris(4-tert-butylphenyl)-5,32-dioxa-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.06,11.016,40.017,22.024,29.030,41.031,39.033,38]hentetraconta-1(40),2(14),3,6(11),7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),33,35,37-octadecaen-9-amine
• SMILES: CC(C)(C)c1ccc(N2B3c4cc(C(C)(C)C)ccc4-n4c5ccc(C(C)(C)C)cc5c5c6oc7ccccc7c6c(c3c54)-c3cc4oc5ccc(N(c6ccc(C(C)(C)C)cc6)c6ccc(C(C)(C)C)cc6)cc5c4cc32)cc1
• InChI: InChI=1S/C74H72BN3O2/c1-70(2,3)43-20-28-48(29-21-43)76(49-30-22-44(23-31-49)71(4,5)6)51-34-37-62-53(40-51)54-41-60-56(42-63(54)79-62)64-65-52-18-16-17-19-61(52)80-69(65)66-55-38-46(73(10,11)12)26-35-58(55)77-59-36-27-47(74(13,14)15)39-57(59)75(67(64)68(66)77)78(60)50-32-24-45(25-33-50)72(7,8)9/h16-42H,1-15H3
• InChIKey: FJGIRCJIUNVCLL-UHFFFAOYSA-N
• XLogP: 19.78
• TPSA: 37.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1046.22
LogP ≤ 5	19.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 19,27-ditert-butyl-N,N,15-tris(4-tert-butylphenyl)-5,32-dioxa-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.06,11.016,40.017,22.024,29.030,41.031,39.033,38]hentetraconta-1(40),2(14),3,6(11),7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),33,35,37-octadecaen-9-amine?

The IUPAC name of 19,27-ditert-butyl-N,N,15-tris(4-tert-butylphenyl)-5,32-dioxa-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.06,11.016,40.017,22.024,29.030,41.031,39.033,38]hentetraconta-1(40),2(14),3,6(11),7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),33,35,37-octadecaen-9-amine (CID 174126238) is 19,27-ditert-butyl-N,N,15-tris(4-tert-butylphenyl)-5,32-dioxa-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.06,11.016,40.017,22.024,29.030,41.031,39.033,38]hentetraconta-1(40),2(14),3,6(11),7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),33,35,37-octadecaen-9-amine.

What is the SMILES notation for 19,27-ditert-butyl-N,N,15-tris(4-tert-butylphenyl)-5,32-dioxa-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.06,11.016,40.017,22.024,29.030,41.031,39.033,38]hentetraconta-1(40),2(14),3,6(11),7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),33,35,37-octadecaen-9-amine?

The canonical SMILES for 19,27-ditert-butyl-N,N,15-tris(4-tert-butylphenyl)-5,32-dioxa-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.06,11.016,40.017,22.024,29.030,41.031,39.033,38]hentetraconta-1(40),2(14),3,6(11),7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),33,35,37-octadecaen-9-amine is CC(C)(C)c1ccc(N2B3c4cc(C(C)(C)C)ccc4-n4c5ccc(C(C)(C)C)cc5c5c6oc7ccccc7c6c(c3c54)-c3cc4oc5ccc(N(c6ccc(C(C)(C)C)cc6)c6ccc(C(C)(C)C)cc6)cc5c4cc32)cc1.

What is the InChIKey of 19,27-ditert-butyl-N,N,15-tris(4-tert-butylphenyl)-5,32-dioxa-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.06,11.016,40.017,22.024,29.030,41.031,39.033,38]hentetraconta-1(40),2(14),3,6(11),7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),33,35,37-octadecaen-9-amine?

The InChIKey is FJGIRCJIUNVCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H72BN3O2/c1-70(2,3)43-20-28-48(29-21-43)76(49-30-22-44(23-31-49)71(4,5)6)51-34-37-62-53(40-51)54-41-60-56(42-63(54)79-62)64-65-52-18-16-17-19-61(52)80-69(65)66-55-38-46(73(10,11)12)26-35-58(55)77-59-36-27-47(74(13,14)15)39-57(59)75(67(64)68(66)77)78(60)50-32-24-45(25-33-50)72(7,8)9/h16-42H,1-15H3.

What are the key properties of 19,27-ditert-butyl-N,N,15-tris(4-tert-butylphenyl)-5,32-dioxa-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.06,11.016,40.017,22.024,29.030,41.031,39.033,38]hentetraconta-1(40),2(14),3,6(11),7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),33,35,37-octadecaen-9-amine?

19,27-ditert-butyl-N,N,15-tris(4-tert-butylphenyl)-5,32-dioxa-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.06,11.016,40.017,22.024,29.030,41.031,39.033,38]hentetraconta-1(40),2(14),3,6(11),7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),33,35,37-octadecaen-9-amine has a molecular weight of 1046.22 g/mol, XLogP of 19.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 19,27-ditert-butyl-N,N,15-tris(4-tert-butylphenyl)-5,32-dioxa-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.06,11.016,40.017,22.024,29.030,41.031,39.033,38]hentetraconta-1(40),2(14),3,6(11),7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),33,35,37-octadecaen-9-amine is sourced from PubChem (CID 174126238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).