19,27-ditert-butyl-15-(4-tert-butylphenyl)-N,N-diphenyl-38-oxa-5-thia-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.06,11.016,40.017,22.024,29.030,41.031,39.032,37]hentetraconta-1(40),2(14),3,6(11),7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),32,34,36-octadecaen-9-amine

C66H56BN3OS — CID 174127107

About 19,27-ditert-butyl-15-(4-tert-butylphenyl)-N,N-diphenyl-38-oxa-5-thia-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.06,11.016,40.017,22.024,29.030,41.031,39.032,37]hentetraconta-1(40),2(14),3,6(11),7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),32,34,36-octadecaen-9-amine

19,27-ditert-butyl-15-(4-tert-butylphenyl)-N,N-diphenyl-38-oxa-5-thia-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.06,11.016,40.017,22.024,29.030,41.031,39.032,37]hentetraconta-1(40),2(14),3,6(11),7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),32,34,36-octadecaen-9-amine (PubChem CID 174127107) has the molecular formula C66H56BN3OS and a molecular weight of 950.07 g/mol. Its IUPAC name is 19,27-ditert-butyl-15-(4-tert-butylphenyl)-N,N-diphenyl-38-oxa-5-thia-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.06,11.016,40.017,22.024,29.030,41.031,39.032,37]hentetraconta-1(40),2(14),3,6(11),7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),32,34,36-octadecaen-9-amine.

Molecular Properties

• Compound Name: 19,27-ditert-butyl-15-(4-tert-butylphenyl)-N,N-diphenyl-38-oxa-5-thia-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.06,11.016,40.017,22.024,29.030,41.031,39.032,37]hentetraconta-1(40),2(14),3,6(11),7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),32,34,36-octadecaen-9-amine
• PubChem CID: 174127107
• Molecular Formula: C66H56BN3OS
• Molecular Weight: 950.07 g/mol
• Exact Mass: 949.42
• IUPAC Name: 19,27-ditert-butyl-15-(4-tert-butylphenyl)-N,N-diphenyl-38-oxa-5-thia-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.06,11.016,40.017,22.024,29.030,41.031,39.032,37]hentetraconta-1(40),2(14),3,6(11),7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),32,34,36-octadecaen-9-amine
• SMILES: CC(C)(C)c1ccc(N2B3c4cc(C(C)(C)C)ccc4-n4c5ccc(C(C)(C)C)cc5c5c6c(oc7ccccc76)c(c3c54)-c3cc4sc5ccc(N(c6ccccc6)c6ccccc6)cc5c4cc32)cc1
• InChI: InChI=1S/C66H56BN3OS/c1-64(2,3)39-24-28-44(29-25-39)70-54-37-48-47-36-45(68(42-18-12-10-13-19-42)43-20-14-11-15-21-43)30-33-56(47)72-57(48)38-50(54)60-61-62-58(59-46-22-16-17-23-55(46)71-63(59)60)49-34-40(65(4,5)6)26-31-52(49)69(62)53-32-27-41(66(7,8)9)35-51(53)67(61)70/h10-38H,1-9H3
• InChIKey: GHQOTFHHOOOXNB-UHFFFAOYSA-N
• XLogP: 17.65
• TPSA: 24.55 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	950.07
LogP ≤ 5	17.65
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-15-(4-tert-butylphenyl)-N,N-diphenyl-38-oxa-5-thia-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.06,11.016,40.017,22.024,29.030,41.031,39.032,37]hentetraconta-1(40),2(14),3,6(11),7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),32,34,36-octadecaen-9-amine?

The IUPAC name of 19,27-ditert-butyl-15-(4-tert-butylphenyl)-N,N-diphenyl-38-oxa-5-thia-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.06,11.016,40.017,22.024,29.030,41.031,39.032,37]hentetraconta-1(40),2(14),3,6(11),7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),32,34,36-octadecaen-9-amine (CID 174127107) is 19,27-ditert-butyl-15-(4-tert-butylphenyl)-N,N-diphenyl-38-oxa-5-thia-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.06,11.016,40.017,22.024,29.030,41.031,39.032,37]hentetraconta-1(40),2(14),3,6(11),7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),32,34,36-octadecaen-9-amine.

What is the SMILES notation for 19,27-ditert-butyl-15-(4-tert-butylphenyl)-N,N-diphenyl-38-oxa-5-thia-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.06,11.016,40.017,22.024,29.030,41.031,39.032,37]hentetraconta-1(40),2(14),3,6(11),7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),32,34,36-octadecaen-9-amine?

The canonical SMILES for 19,27-ditert-butyl-15-(4-tert-butylphenyl)-N,N-diphenyl-38-oxa-5-thia-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.06,11.016,40.017,22.024,29.030,41.031,39.032,37]hentetraconta-1(40),2(14),3,6(11),7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),32,34,36-octadecaen-9-amine is CC(C)(C)c1ccc(N2B3c4cc(C(C)(C)C)ccc4-n4c5ccc(C(C)(C)C)cc5c5c6c(oc7ccccc76)c(c3c54)-c3cc4sc5ccc(N(c6ccccc6)c6ccccc6)cc5c4cc32)cc1.

What is the InChIKey of 19,27-ditert-butyl-15-(4-tert-butylphenyl)-N,N-diphenyl-38-oxa-5-thia-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.06,11.016,40.017,22.024,29.030,41.031,39.032,37]hentetraconta-1(40),2(14),3,6(11),7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),32,34,36-octadecaen-9-amine?

The InChIKey is GHQOTFHHOOOXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H56BN3OS/c1-64(2,3)39-24-28-44(29-25-39)70-54-37-48-47-36-45(68(42-18-12-10-13-19-42)43-20-14-11-15-21-43)30-33-56(47)72-57(48)38-50(54)60-61-62-58(59-46-22-16-17-23-55(46)71-63(59)60)49-34-40(65(4,5)6)26-31-52(49)69(62)53-32-27-41(66(7,8)9)35-51(53)67(61)70/h10-38H,1-9H3.

What are the key properties of 19,27-ditert-butyl-15-(4-tert-butylphenyl)-N,N-diphenyl-38-oxa-5-thia-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.06,11.016,40.017,22.024,29.030,41.031,39.032,37]hentetraconta-1(40),2(14),3,6(11),7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),32,34,36-octadecaen-9-amine?

19,27-ditert-butyl-15-(4-tert-butylphenyl)-N,N-diphenyl-38-oxa-5-thia-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.06,11.016,40.017,22.024,29.030,41.031,39.032,37]hentetraconta-1(40),2(14),3,6(11),7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),32,34,36-octadecaen-9-amine has a molecular weight of 950.07 g/mol, XLogP of 17.65, 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-15-(4-tert-butylphenyl)-N,N-diphenyl-38-oxa-5-thia-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.06,11.016,40.017,22.024,29.030,41.031,39.032,37]hentetraconta-1(40),2(14),3,6(11),7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),32,34,36-octadecaen-9-amine is sourced from PubChem (CID 174127107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).