44-tert-butyl-N,N,25-tris(4-tert-butylphenyl)-9,15,30-trioxa-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.016,21.027,39.029,37.031,36.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,16(21),17,19,22,27,29(37),31,33,35,38,41(46),42,44-henicosaen-19-amine

C76H66BN3O3 — CID 174126648

About 44-tert-butyl-N,N,25-tris(4-tert-butylphenyl)-9,15,30-trioxa-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.016,21.027,39.029,37.031,36.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,16(21),17,19,22,27,29(37),31,33,35,38,41(46),42,44-henicosaen-19-amine

44-tert-butyl-N,N,25-tris(4-tert-butylphenyl)-9,15,30-trioxa-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.016,21.027,39.029,37.031,36.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,16(21),17,19,22,27,29(37),31,33,35,38,41(46),42,44-henicosaen-19-amine (PubChem CID 174126648) has the molecular formula C76H66BN3O3 and a molecular weight of 1080.19 g/mol. Its IUPAC name is 44-tert-butyl-N,N,25-tris(4-tert-butylphenyl)-9,15,30-trioxa-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.016,21.027,39.029,37.031,36.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,16(21),17,19,22,27,29(37),31,33,35,38,41(46),42,44-henicosaen-19-amine.

Molecular Properties

• Compound Name: 44-tert-butyl-N,N,25-tris(4-tert-butylphenyl)-9,15,30-trioxa-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.016,21.027,39.029,37.031,36.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,16(21),17,19,22,27,29(37),31,33,35,38,41(46),42,44-henicosaen-19-amine
• PubChem CID: 174126648
• Molecular Formula: C76H66BN3O3
• Molecular Weight: 1080.19 g/mol
• Exact Mass: 1079.52
• IUPAC Name: 44-tert-butyl-N,N,25-tris(4-tert-butylphenyl)-9,15,30-trioxa-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.016,21.027,39.029,37.031,36.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,16(21),17,19,22,27,29(37),31,33,35,38,41(46),42,44-henicosaen-19-amine
• SMILES: CC(C)(C)c1ccc(N2B3c4cc5oc6ccccc6c5cc4-n4c5ccc(C(C)(C)C)cc5c5c6c(oc7ccccc76)c(c3c54)-c3cc4oc5ccc(N(c6ccc(C(C)(C)C)cc6)c6ccc(C(C)(C)C)cc6)cc5c4cc32)cc1
• InChI: InChI=1S/C76H66BN3O3/c1-73(2,3)43-21-28-47(29-22-43)78(48-30-23-44(24-31-48)74(4,5)6)50-34-36-64-53(38-50)55-39-60-57(41-65(55)82-64)69-70-71-67(68-52-18-14-16-20-63(52)83-72(68)69)56-37-46(76(10,11)12)27-35-59(56)79(71)61-40-54-51-17-13-15-19-62(51)81-66(54)42-58(61)77(70)80(60)49-32-25-45(26-33-49)75(7,8)9/h13-42H,1-12H3
• InChIKey: HIGCHERUEWVYHN-UHFFFAOYSA-N
• XLogP: 20.38
• TPSA: 50.83 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1080.19
LogP ≤ 5	20.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 44-tert-butyl-N,N,25-tris(4-tert-butylphenyl)-9,15,30-trioxa-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.016,21.027,39.029,37.031,36.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,16(21),17,19,22,27,29(37),31,33,35,38,41(46),42,44-henicosaen-19-amine?

The IUPAC name of 44-tert-butyl-N,N,25-tris(4-tert-butylphenyl)-9,15,30-trioxa-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.016,21.027,39.029,37.031,36.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,16(21),17,19,22,27,29(37),31,33,35,38,41(46),42,44-henicosaen-19-amine (CID 174126648) is 44-tert-butyl-N,N,25-tris(4-tert-butylphenyl)-9,15,30-trioxa-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.016,21.027,39.029,37.031,36.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,16(21),17,19,22,27,29(37),31,33,35,38,41(46),42,44-henicosaen-19-amine.

What is the SMILES notation for 44-tert-butyl-N,N,25-tris(4-tert-butylphenyl)-9,15,30-trioxa-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.016,21.027,39.029,37.031,36.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,16(21),17,19,22,27,29(37),31,33,35,38,41(46),42,44-henicosaen-19-amine?

The canonical SMILES for 44-tert-butyl-N,N,25-tris(4-tert-butylphenyl)-9,15,30-trioxa-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.016,21.027,39.029,37.031,36.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,16(21),17,19,22,27,29(37),31,33,35,38,41(46),42,44-henicosaen-19-amine is CC(C)(C)c1ccc(N2B3c4cc5oc6ccccc6c5cc4-n4c5ccc(C(C)(C)C)cc5c5c6c(oc7ccccc76)c(c3c54)-c3cc4oc5ccc(N(c6ccc(C(C)(C)C)cc6)c6ccc(C(C)(C)C)cc6)cc5c4cc32)cc1.

What is the InChIKey of 44-tert-butyl-N,N,25-tris(4-tert-butylphenyl)-9,15,30-trioxa-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.016,21.027,39.029,37.031,36.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,16(21),17,19,22,27,29(37),31,33,35,38,41(46),42,44-henicosaen-19-amine?

The InChIKey is HIGCHERUEWVYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H66BN3O3/c1-73(2,3)43-21-28-47(29-22-43)78(48-30-23-44(24-31-48)74(4,5)6)50-34-36-64-53(38-50)55-39-60-57(41-65(55)82-64)69-70-71-67(68-52-18-14-16-20-63(52)83-72(68)69)56-37-46(76(10,11)12)27-35-59(56)79(71)61-40-54-51-17-13-15-19-62(51)81-66(54)42-58(61)77(70)80(60)49-32-25-45(26-33-49)75(7,8)9/h13-42H,1-12H3.

What are the key properties of 44-tert-butyl-N,N,25-tris(4-tert-butylphenyl)-9,15,30-trioxa-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.016,21.027,39.029,37.031,36.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,16(21),17,19,22,27,29(37),31,33,35,38,41(46),42,44-henicosaen-19-amine?

44-tert-butyl-N,N,25-tris(4-tert-butylphenyl)-9,15,30-trioxa-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.016,21.027,39.029,37.031,36.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,16(21),17,19,22,27,29(37),31,33,35,38,41(46),42,44-henicosaen-19-amine has a molecular weight of 1080.19 g/mol, XLogP of 20.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 44-tert-butyl-N,N,25-tris(4-tert-butylphenyl)-9,15,30-trioxa-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.016,21.027,39.029,37.031,36.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,16(21),17,19,22,27,29(37),31,33,35,38,41(46),42,44-henicosaen-19-amine is sourced from PubChem (CID 174126648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).