27-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-32-oxa-11-thia-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

C70H64BN3OS — CID 174126433

About 27-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-32-oxa-11-thia-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)-32-oxa-11-thia-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 174126433) has the molecular formula C70H64BN3OS and a molecular weight of 1006.18 g/mol. Its IUPAC name is 27-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-32-oxa-11-thia-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)-32-oxa-11-thia-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: 174126433
• Molecular Formula: C70H64BN3OS
• Molecular Weight: 1006.18 g/mol
• Exact Mass: 1005.49
• IUPAC Name: 27-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-32-oxa-11-thia-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)sc2ccccc24)cc1
• InChI: InChI=1S/C70H64BN3OS/c1-67(2,3)41-21-28-45(29-22-41)72(46-30-23-42(24-31-46)68(4,5)6)48-34-35-54-57(38-48)73-55-36-27-44(70(10,11)12)37-52(55)63-65(73)64-61(62-50-18-13-15-19-58(50)75-66(62)63)53-39-51-49-17-14-16-20-59(49)76-60(51)40-56(53)74(71(54)64)47-32-25-43(26-33-47)69(7,8)9/h13-40H,1-12H3
• InChIKey: XDWYDSSDMRNHIS-UHFFFAOYSA-N
• XLogP: 18.95
• TPSA: 24.55 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1006.18
LogP ≤ 5	18.95
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 27-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-32-oxa-11-thia-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)-32-oxa-11-thia-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 174126433) is 27-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-32-oxa-11-thia-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)-32-oxa-11-thia-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)-32-oxa-11-thia-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)sc2ccccc24)cc1.

What is the InChIKey of 27-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-32-oxa-11-thia-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 XDWYDSSDMRNHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H64BN3OS/c1-67(2,3)41-21-28-45(29-22-41)72(46-30-23-42(24-31-46)68(4,5)6)48-34-35-54-57(38-48)73-55-36-27-44(70(10,11)12)37-52(55)63-65(73)64-61(62-50-18-13-15-19-58(50)75-66(62)63)53-39-51-49-17-14-16-20-59(49)76-60(51)40-56(53)74(71(54)64)47-32-25-43(26-33-47)69(7,8)9/h13-40H,1-12H3.

What are the key properties of 27-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-32-oxa-11-thia-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)-32-oxa-11-thia-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 1006.18 g/mol, XLogP of 18.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 27-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-32-oxa-11-thia-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 174126433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).