19-tert-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),3,6,8,10,12,17(22),18,20,24(29),25,27,30(41),31(39),32,34,36-octadecaen-26-amine

C62H48BN3OS — CID 174127222

About 19-tert-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),3,6,8,10,12,17(22),18,20,24(29),25,27,30(41),31(39),32,34,36-octadecaen-26-amine

19-tert-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),3,6,8,10,12,17(22),18,20,24(29),25,27,30(41),31(39),32,34,36-octadecaen-26-amine (PubChem CID 174127222) has the molecular formula C62H48BN3OS and a molecular weight of 893.97 g/mol. Its IUPAC name is 19-tert-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),3,6,8,10,12,17(22),18,20,24(29),25,27,30(41),31(39),32,34,36-octadecaen-26-amine.

Molecular Properties

• Compound Name: 19-tert-butyl-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),3,6,8,10,12,17(22),18,20,24(29),25,27,30(41),31(39),32,34,36-octadecaen-26-amine
• PubChem CID: 174127222
• Molecular Formula: C62H48BN3OS
• Molecular Weight: 893.97 g/mol
• Exact Mass: 893.36
• IUPAC Name: 19-tert-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),3,6,8,10,12,17(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(c6ccccc6)c6ccccc6)ccc5c5c6c(oc7ccccc76)c(c3c54)-c3cc4sc5ccccc5c4cc32)cc1
• InChI: InChI=1S/C62H48BN3OS/c1-61(2,3)37-25-28-41(29-26-37)66-51-35-46-43-21-14-16-24-53(43)68-54(46)36-47(51)57-58-59-55(56-45-22-13-15-23-52(45)67-60(56)57)44-31-30-42(64(39-17-9-7-10-18-39)40-19-11-8-12-20-40)34-50(44)65(59)49-32-27-38(62(4,5)6)33-48(49)63(58)66/h7-36H,1-6H3
• InChIKey: VURMFGIQYULTSO-UHFFFAOYSA-N
• XLogP: 16.35
• TPSA: 24.55 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.97
LogP ≤ 5	16.35
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-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),3,6,8,10,12,17(22),18,20,24(29),25,27,30(41),31(39),32,34,36-octadecaen-26-amine?

The IUPAC name of 19-tert-butyl-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),3,6,8,10,12,17(22),18,20,24(29),25,27,30(41),31(39),32,34,36-octadecaen-26-amine (CID 174127222) is 19-tert-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),3,6,8,10,12,17(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-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),3,6,8,10,12,17(22),18,20,24(29),25,27,30(41),31(39),32,34,36-octadecaen-26-amine?

The canonical SMILES for 19-tert-butyl-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),3,6,8,10,12,17(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(c6ccccc6)c6ccccc6)ccc5c5c6c(oc7ccccc76)c(c3c54)-c3cc4sc5ccccc5c4cc32)cc1.

What is the InChIKey of 19-tert-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),3,6,8,10,12,17(22),18,20,24(29),25,27,30(41),31(39),32,34,36-octadecaen-26-amine?

The InChIKey is VURMFGIQYULTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H48BN3OS/c1-61(2,3)37-25-28-41(29-26-37)66-51-35-46-43-21-14-16-24-53(43)68-54(46)36-47(51)57-58-59-55(56-45-22-13-15-23-52(45)67-60(56)57)44-31-30-42(64(39-17-9-7-10-18-39)40-19-11-8-12-20-40)34-50(44)65(59)49-32-27-38(62(4,5)6)33-48(49)63(58)66/h7-36H,1-6H3.

What are the key properties of 19-tert-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),3,6,8,10,12,17(22),18,20,24(29),25,27,30(41),31(39),32,34,36-octadecaen-26-amine?

19-tert-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),3,6,8,10,12,17(22),18,20,24(29),25,27,30(41),31(39),32,34,36-octadecaen-26-amine has a molecular weight of 893.97 g/mol, XLogP of 16.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 19-tert-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),3,6,8,10,12,17(22),18,20,24(29),25,27,30(41),31(39),32,34,36-octadecaen-26-amine is sourced from PubChem (CID 174127222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).