19-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-11,11,27,27,30,30-hexamethyl-36-oxa-15,23-diaza-16-boradodecacyclo[21.20.2.02,14.04,12.05,10.016,44.017,22.024,33.026,31.034,45.035,43.037,42]pentatetraconta-1(44),2(14),3,5(10),6,8,12,17(22),18,20,24,26(31),32,34(45),35(43),37,39,41-octadecaen-8-amine

C81H84BN3O — CID 174126259

About 19-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-11,11,27,27,30,30-hexamethyl-36-oxa-15,23-diaza-16-boradodecacyclo[21.20.2.02,14.04,12.05,10.016,44.017,22.024,33.026,31.034,45.035,43.037,42]pentatetraconta-1(44),2(14),3,5(10),6,8,12,17(22),18,20,24,26(31),32,34(45),35(43),37,39,41-octadecaen-8-amine

19-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-11,11,27,27,30,30-hexamethyl-36-oxa-15,23-diaza-16-boradodecacyclo[21.20.2.02,14.04,12.05,10.016,44.017,22.024,33.026,31.034,45.035,43.037,42]pentatetraconta-1(44),2(14),3,5(10),6,8,12,17(22),18,20,24,26(31),32,34(45),35(43),37,39,41-octadecaen-8-amine (PubChem CID 174126259) has the molecular formula C81H84BN3O and a molecular weight of 1126.39 g/mol. Its IUPAC name is 19-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-11,11,27,27,30,30-hexamethyl-36-oxa-15,23-diaza-16-boradodecacyclo[21.20.2.02,14.04,12.05,10.016,44.017,22.024,33.026,31.034,45.035,43.037,42]pentatetraconta-1(44),2(14),3,5(10),6,8,12,17(22),18,20,24,26(31),32,34(45),35(43),37,39,41-octadecaen-8-amine.

Molecular Properties

• Compound Name: 19-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-11,11,27,27,30,30-hexamethyl-36-oxa-15,23-diaza-16-boradodecacyclo[21.20.2.02,14.04,12.05,10.016,44.017,22.024,33.026,31.034,45.035,43.037,42]pentatetraconta-1(44),2(14),3,5(10),6,8,12,17(22),18,20,24,26(31),32,34(45),35(43),37,39,41-octadecaen-8-amine
• PubChem CID: 174126259
• Molecular Formula: C81H84BN3O
• Molecular Weight: 1126.39 g/mol
• Exact Mass: 1125.67
• IUPAC Name: 19-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-11,11,27,27,30,30-hexamethyl-36-oxa-15,23-diaza-16-boradodecacyclo[21.20.2.02,14.04,12.05,10.016,44.017,22.024,33.026,31.034,45.035,43.037,42]pentatetraconta-1(44),2(14),3,5(10),6,8,12,17(22),18,20,24,26(31),32,34(45),35(43),37,39,41-octadecaen-8-amine
• SMILES: CC(C)(C)c1ccc(N2B3c4cc(C(C)(C)C)ccc4-n4c5cc6c(cc5c5c7oc8ccccc8c7c(c3c54)-c3cc4c(cc32)C(C)(C)c2cc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)ccc2-4)C(C)(C)CCC6(C)C)cc1
• InChI: InChI=1S/C81H84BN3O/c1-75(2,3)47-23-30-51(31-24-47)83(52-32-25-48(26-33-52)76(4,5)6)54-36-37-55-57-43-58-67(45-61(57)81(17,18)60(55)42-54)85(53-34-27-49(28-35-53)77(7,8)9)82-64-41-50(78(10,11)12)29-38-65(64)84-66-46-63-62(79(13,14)39-40-80(63,15)16)44-59(66)71-73(84)72(82)69(58)70-56-21-19-20-22-68(56)86-74(70)71/h19-38,41-46H,39-40H2,1-18H3
• InChIKey: QGWUOEIYRVKRLP-UHFFFAOYSA-N
• XLogP: 21.24
• TPSA: 24.55 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1126.39
LogP ≤ 5	21.24
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 19-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-11,11,27,27,30,30-hexamethyl-36-oxa-15,23-diaza-16-boradodecacyclo[21.20.2.02,14.04,12.05,10.016,44.017,22.024,33.026,31.034,45.035,43.037,42]pentatetraconta-1(44),2(14),3,5(10),6,8,12,17(22),18,20,24,26(31),32,34(45),35(43),37,39,41-octadecaen-8-amine?

The IUPAC name of 19-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-11,11,27,27,30,30-hexamethyl-36-oxa-15,23-diaza-16-boradodecacyclo[21.20.2.02,14.04,12.05,10.016,44.017,22.024,33.026,31.034,45.035,43.037,42]pentatetraconta-1(44),2(14),3,5(10),6,8,12,17(22),18,20,24,26(31),32,34(45),35(43),37,39,41-octadecaen-8-amine (CID 174126259) is 19-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-11,11,27,27,30,30-hexamethyl-36-oxa-15,23-diaza-16-boradodecacyclo[21.20.2.02,14.04,12.05,10.016,44.017,22.024,33.026,31.034,45.035,43.037,42]pentatetraconta-1(44),2(14),3,5(10),6,8,12,17(22),18,20,24,26(31),32,34(45),35(43),37,39,41-octadecaen-8-amine.

What is the SMILES notation for 19-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-11,11,27,27,30,30-hexamethyl-36-oxa-15,23-diaza-16-boradodecacyclo[21.20.2.02,14.04,12.05,10.016,44.017,22.024,33.026,31.034,45.035,43.037,42]pentatetraconta-1(44),2(14),3,5(10),6,8,12,17(22),18,20,24,26(31),32,34(45),35(43),37,39,41-octadecaen-8-amine?

The canonical SMILES for 19-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-11,11,27,27,30,30-hexamethyl-36-oxa-15,23-diaza-16-boradodecacyclo[21.20.2.02,14.04,12.05,10.016,44.017,22.024,33.026,31.034,45.035,43.037,42]pentatetraconta-1(44),2(14),3,5(10),6,8,12,17(22),18,20,24,26(31),32,34(45),35(43),37,39,41-octadecaen-8-amine is CC(C)(C)c1ccc(N2B3c4cc(C(C)(C)C)ccc4-n4c5cc6c(cc5c5c7oc8ccccc8c7c(c3c54)-c3cc4c(cc32)C(C)(C)c2cc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)ccc2-4)C(C)(C)CCC6(C)C)cc1.

What is the InChIKey of 19-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-11,11,27,27,30,30-hexamethyl-36-oxa-15,23-diaza-16-boradodecacyclo[21.20.2.02,14.04,12.05,10.016,44.017,22.024,33.026,31.034,45.035,43.037,42]pentatetraconta-1(44),2(14),3,5(10),6,8,12,17(22),18,20,24,26(31),32,34(45),35(43),37,39,41-octadecaen-8-amine?

The InChIKey is QGWUOEIYRVKRLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H84BN3O/c1-75(2,3)47-23-30-51(31-24-47)83(52-32-25-48(26-33-52)76(4,5)6)54-36-37-55-57-43-58-67(45-61(57)81(17,18)60(55)42-54)85(53-34-27-49(28-35-53)77(7,8)9)82-64-41-50(78(10,11)12)29-38-65(64)84-66-46-63-62(79(13,14)39-40-80(63,15)16)44-59(66)71-73(84)72(82)69(58)70-56-21-19-20-22-68(56)86-74(70)71/h19-38,41-46H,39-40H2,1-18H3.

What are the key properties of 19-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-11,11,27,27,30,30-hexamethyl-36-oxa-15,23-diaza-16-boradodecacyclo[21.20.2.02,14.04,12.05,10.016,44.017,22.024,33.026,31.034,45.035,43.037,42]pentatetraconta-1(44),2(14),3,5(10),6,8,12,17(22),18,20,24,26(31),32,34(45),35(43),37,39,41-octadecaen-8-amine?

19-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-11,11,27,27,30,30-hexamethyl-36-oxa-15,23-diaza-16-boradodecacyclo[21.20.2.02,14.04,12.05,10.016,44.017,22.024,33.026,31.034,45.035,43.037,42]pentatetraconta-1(44),2(14),3,5(10),6,8,12,17(22),18,20,24,26(31),32,34(45),35(43),37,39,41-octadecaen-8-amine has a molecular weight of 1126.39 g/mol, XLogP of 21.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 19-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-11,11,27,27,30,30-hexamethyl-36-oxa-15,23-diaza-16-boradodecacyclo[21.20.2.02,14.04,12.05,10.016,44.017,22.024,33.026,31.034,45.035,43.037,42]pentatetraconta-1(44),2(14),3,5(10),6,8,12,17(22),18,20,24,26(31),32,34(45),35(43),37,39,41-octadecaen-8-amine is sourced from PubChem (CID 174126259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).