44-tert-butyl-N,N,25-tris(4-tert-butylphenyl)-30,30-dimethyl-9,21-dioxa-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.015,20.027,39.029,37.031,36.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,15(20),16,18,22,27,29(37),31,33,35,38,41(46),42,44-henicosaen-18-amine

C79H72BN3O2 — CID 174126565

About 44-tert-butyl-N,N,25-tris(4-tert-butylphenyl)-30,30-dimethyl-9,21-dioxa-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.015,20.027,39.029,37.031,36.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,15(20),16,18,22,27,29(37),31,33,35,38,41(46),42,44-henicosaen-18-amine

44-tert-butyl-N,N,25-tris(4-tert-butylphenyl)-30,30-dimethyl-9,21-dioxa-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.015,20.027,39.029,37.031,36.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,15(20),16,18,22,27,29(37),31,33,35,38,41(46),42,44-henicosaen-18-amine (PubChem CID 174126565) has the molecular formula C79H72BN3O2 and a molecular weight of 1106.28 g/mol. Its IUPAC name is 44-tert-butyl-N,N,25-tris(4-tert-butylphenyl)-30,30-dimethyl-9,21-dioxa-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.015,20.027,39.029,37.031,36.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,15(20),16,18,22,27,29(37),31,33,35,38,41(46),42,44-henicosaen-18-amine.

Molecular Properties

• Compound Name: 44-tert-butyl-N,N,25-tris(4-tert-butylphenyl)-30,30-dimethyl-9,21-dioxa-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.015,20.027,39.029,37.031,36.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,15(20),16,18,22,27,29(37),31,33,35,38,41(46),42,44-henicosaen-18-amine
• PubChem CID: 174126565
• Molecular Formula: C79H72BN3O2
• Molecular Weight: 1106.28 g/mol
• Exact Mass: 1105.57
• IUPAC Name: 44-tert-butyl-N,N,25-tris(4-tert-butylphenyl)-30,30-dimethyl-9,21-dioxa-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.015,20.027,39.029,37.031,36.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,15(20),16,18,22,27,29(37),31,33,35,38,41(46),42,44-henicosaen-18-amine
• SMILES: CC(C)(C)c1ccc(N2B3c4cc5c(cc4-n4c6ccc(C(C)(C)C)cc6c6c7c(oc8ccccc87)c(c3c64)-c3cc4c(cc32)oc2cc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)ccc24)-c2ccccc2C5(C)C)cc1
• InChI: InChI=1S/C79H72BN3O2/c1-75(2,3)45-23-30-49(31-24-45)81(50-32-25-46(26-33-50)76(4,5)6)52-36-37-54-57-41-59-64(44-68(57)84-67(54)40-52)83(51-34-27-47(28-35-51)77(7,8)9)80-62-43-61-56(53-19-15-17-21-60(53)79(61,13)14)42-65(62)82-63-38-29-48(78(10,11)12)39-58(63)69-70-55-20-16-18-22-66(55)85-74(70)71(59)72(80)73(69)82/h15-44H,1-14H3
• InChIKey: YENZPQWBJXVMEF-UHFFFAOYSA-N
• XLogP: 20.79
• TPSA: 37.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1106.28
LogP ≤ 5	20.79
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 44-tert-butyl-N,N,25-tris(4-tert-butylphenyl)-30,30-dimethyl-9,21-dioxa-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.015,20.027,39.029,37.031,36.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,15(20),16,18,22,27,29(37),31,33,35,38,41(46),42,44-henicosaen-18-amine?

The IUPAC name of 44-tert-butyl-N,N,25-tris(4-tert-butylphenyl)-30,30-dimethyl-9,21-dioxa-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.015,20.027,39.029,37.031,36.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,15(20),16,18,22,27,29(37),31,33,35,38,41(46),42,44-henicosaen-18-amine (CID 174126565) is 44-tert-butyl-N,N,25-tris(4-tert-butylphenyl)-30,30-dimethyl-9,21-dioxa-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.015,20.027,39.029,37.031,36.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,15(20),16,18,22,27,29(37),31,33,35,38,41(46),42,44-henicosaen-18-amine.

What is the SMILES notation for 44-tert-butyl-N,N,25-tris(4-tert-butylphenyl)-30,30-dimethyl-9,21-dioxa-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.015,20.027,39.029,37.031,36.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,15(20),16,18,22,27,29(37),31,33,35,38,41(46),42,44-henicosaen-18-amine?

The canonical SMILES for 44-tert-butyl-N,N,25-tris(4-tert-butylphenyl)-30,30-dimethyl-9,21-dioxa-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.015,20.027,39.029,37.031,36.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,15(20),16,18,22,27,29(37),31,33,35,38,41(46),42,44-henicosaen-18-amine is CC(C)(C)c1ccc(N2B3c4cc5c(cc4-n4c6ccc(C(C)(C)C)cc6c6c7c(oc8ccccc87)c(c3c64)-c3cc4c(cc32)oc2cc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)ccc24)-c2ccccc2C5(C)C)cc1.

What is the InChIKey of 44-tert-butyl-N,N,25-tris(4-tert-butylphenyl)-30,30-dimethyl-9,21-dioxa-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.015,20.027,39.029,37.031,36.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,15(20),16,18,22,27,29(37),31,33,35,38,41(46),42,44-henicosaen-18-amine?

The InChIKey is YENZPQWBJXVMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H72BN3O2/c1-75(2,3)45-23-30-49(31-24-45)81(50-32-25-46(26-33-50)76(4,5)6)52-36-37-54-57-41-59-64(44-68(57)84-67(54)40-52)83(51-34-27-47(28-35-51)77(7,8)9)80-62-43-61-56(53-19-15-17-21-60(53)79(61,13)14)42-65(62)82-63-38-29-48(78(10,11)12)39-58(63)69-70-55-20-16-18-22-66(55)85-74(70)71(59)72(80)73(69)82/h15-44H,1-14H3.

What are the key properties of 44-tert-butyl-N,N,25-tris(4-tert-butylphenyl)-30,30-dimethyl-9,21-dioxa-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.015,20.027,39.029,37.031,36.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,15(20),16,18,22,27,29(37),31,33,35,38,41(46),42,44-henicosaen-18-amine?

44-tert-butyl-N,N,25-tris(4-tert-butylphenyl)-30,30-dimethyl-9,21-dioxa-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.015,20.027,39.029,37.031,36.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,15(20),16,18,22,27,29(37),31,33,35,38,41(46),42,44-henicosaen-18-amine has a molecular weight of 1106.28 g/mol, XLogP of 20.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 44-tert-butyl-N,N,25-tris(4-tert-butylphenyl)-30,30-dimethyl-9,21-dioxa-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.015,20.027,39.029,37.031,36.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,15(20),16,18,22,27,29(37),31,33,35,38,41(46),42,44-henicosaen-18-amine is sourced from PubChem (CID 174126565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).