19-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-11,38-dioxa-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.05,10.016,40.017,22.024,29.030,41.031,39.032,37]hentetraconta-1(40),2(14),3,5,7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),32,34,36-octadecaen-26-amine

C70H64BN3O2 — CID 174126640

About 19-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-11,38-dioxa-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.05,10.016,40.017,22.024,29.030,41.031,39.032,37]hentetraconta-1(40),2(14),3,5,7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),32,34,36-octadecaen-26-amine

19-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-11,38-dioxa-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.05,10.016,40.017,22.024,29.030,41.031,39.032,37]hentetraconta-1(40),2(14),3,5,7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),32,34,36-octadecaen-26-amine (PubChem CID 174126640) has the molecular formula C70H64BN3O2 and a molecular weight of 990.11 g/mol. Its IUPAC name is 19-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-11,38-dioxa-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.05,10.016,40.017,22.024,29.030,41.031,39.032,37]hentetraconta-1(40),2(14),3,5,7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),32,34,36-octadecaen-26-amine.

Molecular Properties

• Compound Name: 19-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-11,38-dioxa-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.05,10.016,40.017,22.024,29.030,41.031,39.032,37]hentetraconta-1(40),2(14),3,5,7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),32,34,36-octadecaen-26-amine
• PubChem CID: 174126640
• Molecular Formula: C70H64BN3O2
• Molecular Weight: 990.11 g/mol
• Exact Mass: 989.51
• IUPAC Name: 19-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-11,38-dioxa-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.05,10.016,40.017,22.024,29.030,41.031,39.032,37]hentetraconta-1(40),2(14),3,5,7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),32,34,36-octadecaen-26-amine
• SMILES: CC(C)(C)c1ccc(N2B3c4cc(C(C)(C)C)ccc4-n4c5cc(N(c6ccc(C(C)(C)C)cc6)c6ccc(C(C)(C)C)cc6)ccc5c5c6c(oc7ccccc76)c(c3c54)-c3cc4c(cc32)oc2ccccc24)cc1
• InChI: InChI=1S/C70H64BN3O2/c1-67(2,3)41-21-28-45(29-22-41)72(46-30-23-42(24-31-46)68(4,5)6)48-34-35-50-56(38-48)73-55-36-27-44(70(10,11)12)37-54(55)71-64-63(66-62(61(50)65(64)73)51-18-14-16-20-59(51)76-66)53-39-52-49-17-13-15-19-58(49)75-60(52)40-57(53)74(71)47-32-25-43(26-33-47)69(7,8)9/h13-40H,1-12H3
• InChIKey: RNTRHQCVWNTZOJ-UHFFFAOYSA-N
• XLogP: 18.48
• TPSA: 37.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	990.11
LogP ≤ 5	18.48
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-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-11,38-dioxa-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.05,10.016,40.017,22.024,29.030,41.031,39.032,37]hentetraconta-1(40),2(14),3,5,7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),32,34,36-octadecaen-26-amine?

The IUPAC name of 19-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-11,38-dioxa-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.05,10.016,40.017,22.024,29.030,41.031,39.032,37]hentetraconta-1(40),2(14),3,5,7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),32,34,36-octadecaen-26-amine (CID 174126640) is 19-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-11,38-dioxa-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.05,10.016,40.017,22.024,29.030,41.031,39.032,37]hentetraconta-1(40),2(14),3,5,7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),32,34,36-octadecaen-26-amine.

What is the SMILES notation for 19-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-11,38-dioxa-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.05,10.016,40.017,22.024,29.030,41.031,39.032,37]hentetraconta-1(40),2(14),3,5,7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),32,34,36-octadecaen-26-amine?

The canonical SMILES for 19-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-11,38-dioxa-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.05,10.016,40.017,22.024,29.030,41.031,39.032,37]hentetraconta-1(40),2(14),3,5,7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),32,34,36-octadecaen-26-amine is CC(C)(C)c1ccc(N2B3c4cc(C(C)(C)C)ccc4-n4c5cc(N(c6ccc(C(C)(C)C)cc6)c6ccc(C(C)(C)C)cc6)ccc5c5c6c(oc7ccccc76)c(c3c54)-c3cc4c(cc32)oc2ccccc24)cc1.

What is the InChIKey of 19-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-11,38-dioxa-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.05,10.016,40.017,22.024,29.030,41.031,39.032,37]hentetraconta-1(40),2(14),3,5,7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),32,34,36-octadecaen-26-amine?

The InChIKey is RNTRHQCVWNTZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H64BN3O2/c1-67(2,3)41-21-28-45(29-22-41)72(46-30-23-42(24-31-46)68(4,5)6)48-34-35-50-56(38-48)73-55-36-27-44(70(10,11)12)37-54(55)71-64-63(66-62(61(50)65(64)73)51-18-14-16-20-59(51)76-66)53-39-52-49-17-13-15-19-58(49)75-60(52)40-57(53)74(71)47-32-25-43(26-33-47)69(7,8)9/h13-40H,1-12H3.

What are the key properties of 19-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-11,38-dioxa-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.05,10.016,40.017,22.024,29.030,41.031,39.032,37]hentetraconta-1(40),2(14),3,5,7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),32,34,36-octadecaen-26-amine?

19-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-11,38-dioxa-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.05,10.016,40.017,22.024,29.030,41.031,39.032,37]hentetraconta-1(40),2(14),3,5,7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),32,34,36-octadecaen-26-amine has a molecular weight of 990.11 g/mol, XLogP of 18.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 19-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-11,38-dioxa-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.05,10.016,40.017,22.024,29.030,41.031,39.032,37]hentetraconta-1(40),2(14),3,5,7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),32,34,36-octadecaen-26-amine is sourced from PubChem (CID 174126640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).