27-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-11,11-dimethyl-32-oxa-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.05,10.016,40.017,22.024,29.030,41.031,39.033,38]hentetraconta-1(40),2(14),3,5,7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),33,35,37-octadecaen-20-amine

C73H70BN3O — CID 174126434

About 27-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-11,11-dimethyl-32-oxa-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.05,10.016,40.017,22.024,29.030,41.031,39.033,38]hentetraconta-1(40),2(14),3,5,7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),33,35,37-octadecaen-20-amine

27-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-11,11-dimethyl-32-oxa-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.05,10.016,40.017,22.024,29.030,41.031,39.033,38]hentetraconta-1(40),2(14),3,5,7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),33,35,37-octadecaen-20-amine (PubChem CID 174126434) has the molecular formula C73H70BN3O and a molecular weight of 1016.19 g/mol. Its IUPAC name is 27-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-11,11-dimethyl-32-oxa-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.05,10.016,40.017,22.024,29.030,41.031,39.033,38]hentetraconta-1(40),2(14),3,5,7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),33,35,37-octadecaen-20-amine.

Molecular Properties

• Compound Name: 27-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-11,11-dimethyl-32-oxa-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.05,10.016,40.017,22.024,29.030,41.031,39.033,38]hentetraconta-1(40),2(14),3,5,7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),33,35,37-octadecaen-20-amine
• PubChem CID: 174126434
• Molecular Formula: C73H70BN3O
• Molecular Weight: 1016.19 g/mol
• Exact Mass: 1015.56
• IUPAC Name: 27-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-11,11-dimethyl-32-oxa-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.05,10.016,40.017,22.024,29.030,41.031,39.033,38]hentetraconta-1(40),2(14),3,5,7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),33,35,37-octadecaen-20-amine
• SMILES: CC(C)(C)c1ccc(N2B3c4ccc(N(c5ccc(C(C)(C)C)cc5)c5ccc(C(C)(C)C)cc5)cc4-n4c5ccc(C(C)(C)C)cc5c5c6oc7ccccc7c6c(c3c54)-c3cc4c(cc32)C(C)(C)c2ccccc2-4)cc1
• InChI: InChI=1S/C73H70BN3O/c1-69(2,3)43-23-30-47(31-24-43)75(48-32-25-44(26-33-48)70(4,5)6)50-36-37-58-61(40-50)76-59-38-29-46(72(10,11)12)39-54(59)65-67(76)66-63(64-52-20-16-18-22-62(52)78-68(64)65)55-41-53-51-19-15-17-21-56(51)73(13,14)57(53)42-60(55)77(74(58)66)49-34-27-45(28-35-49)71(7,8)9/h15-42H,1-14H3
• InChIKey: CDVIWHFOCASDFI-UHFFFAOYSA-N
• XLogP: 18.89
• TPSA: 24.55 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1016.19
LogP ≤ 5	18.89
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 27-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-11,11-dimethyl-32-oxa-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.05,10.016,40.017,22.024,29.030,41.031,39.033,38]hentetraconta-1(40),2(14),3,5,7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),33,35,37-octadecaen-20-amine?

The IUPAC name of 27-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-11,11-dimethyl-32-oxa-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.05,10.016,40.017,22.024,29.030,41.031,39.033,38]hentetraconta-1(40),2(14),3,5,7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),33,35,37-octadecaen-20-amine (CID 174126434) is 27-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-11,11-dimethyl-32-oxa-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.05,10.016,40.017,22.024,29.030,41.031,39.033,38]hentetraconta-1(40),2(14),3,5,7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),33,35,37-octadecaen-20-amine.

What is the SMILES notation for 27-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-11,11-dimethyl-32-oxa-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.05,10.016,40.017,22.024,29.030,41.031,39.033,38]hentetraconta-1(40),2(14),3,5,7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),33,35,37-octadecaen-20-amine?

The canonical SMILES for 27-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-11,11-dimethyl-32-oxa-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.05,10.016,40.017,22.024,29.030,41.031,39.033,38]hentetraconta-1(40),2(14),3,5,7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),33,35,37-octadecaen-20-amine is CC(C)(C)c1ccc(N2B3c4ccc(N(c5ccc(C(C)(C)C)cc5)c5ccc(C(C)(C)C)cc5)cc4-n4c5ccc(C(C)(C)C)cc5c5c6oc7ccccc7c6c(c3c54)-c3cc4c(cc32)C(C)(C)c2ccccc2-4)cc1.

What is the InChIKey of 27-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-11,11-dimethyl-32-oxa-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.05,10.016,40.017,22.024,29.030,41.031,39.033,38]hentetraconta-1(40),2(14),3,5,7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),33,35,37-octadecaen-20-amine?

The InChIKey is CDVIWHFOCASDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H70BN3O/c1-69(2,3)43-23-30-47(31-24-43)75(48-32-25-44(26-33-48)70(4,5)6)50-36-37-58-61(40-50)76-59-38-29-46(72(10,11)12)39-54(59)65-67(76)66-63(64-52-20-16-18-22-62(52)78-68(64)65)55-41-53-51-19-15-17-21-56(51)73(13,14)57(53)42-60(55)77(74(58)66)49-34-27-45(28-35-49)71(7,8)9/h15-42H,1-14H3.

What are the key properties of 27-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-11,11-dimethyl-32-oxa-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.05,10.016,40.017,22.024,29.030,41.031,39.033,38]hentetraconta-1(40),2(14),3,5,7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),33,35,37-octadecaen-20-amine?

27-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-11,11-dimethyl-32-oxa-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.05,10.016,40.017,22.024,29.030,41.031,39.033,38]hentetraconta-1(40),2(14),3,5,7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),33,35,37-octadecaen-20-amine has a molecular weight of 1016.19 g/mol, XLogP of 18.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 27-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-11,11-dimethyl-32-oxa-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.05,10.016,40.017,22.024,29.030,41.031,39.033,38]hentetraconta-1(40),2(14),3,5,7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),33,35,37-octadecaen-20-amine is sourced from PubChem (CID 174126434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).