44-tert-butyl-N,N,25-tris(4-tert-butylphenyl)-21,21,30,30-tetramethyl-3-oxa-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.04,9.011,48.012,24.014,22.015,20.027,39.029,37.031,36.040,47.041,46]octatetraconta-1(47),2(10),4,6,8,11(48),12(24),13,15(20),16,18,22,27,29(37),31,33,35,38,41(46),42,44-henicosaen-17-amine

C82H78BN3O — CID 174126345

About 44-tert-butyl-N,N,25-tris(4-tert-butylphenyl)-21,21,30,30-tetramethyl-3-oxa-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.04,9.011,48.012,24.014,22.015,20.027,39.029,37.031,36.040,47.041,46]octatetraconta-1(47),2(10),4,6,8,11(48),12(24),13,15(20),16,18,22,27,29(37),31,33,35,38,41(46),42,44-henicosaen-17-amine

44-tert-butyl-N,N,25-tris(4-tert-butylphenyl)-21,21,30,30-tetramethyl-3-oxa-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.04,9.011,48.012,24.014,22.015,20.027,39.029,37.031,36.040,47.041,46]octatetraconta-1(47),2(10),4,6,8,11(48),12(24),13,15(20),16,18,22,27,29(37),31,33,35,38,41(46),42,44-henicosaen-17-amine (PubChem CID 174126345) has the molecular formula C82H78BN3O and a molecular weight of 1132.36 g/mol. Its IUPAC name is 44-tert-butyl-N,N,25-tris(4-tert-butylphenyl)-21,21,30,30-tetramethyl-3-oxa-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.04,9.011,48.012,24.014,22.015,20.027,39.029,37.031,36.040,47.041,46]octatetraconta-1(47),2(10),4,6,8,11(48),12(24),13,15(20),16,18,22,27,29(37),31,33,35,38,41(46),42,44-henicosaen-17-amine.

Molecular Properties

• Compound Name: 44-tert-butyl-N,N,25-tris(4-tert-butylphenyl)-21,21,30,30-tetramethyl-3-oxa-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.04,9.011,48.012,24.014,22.015,20.027,39.029,37.031,36.040,47.041,46]octatetraconta-1(47),2(10),4,6,8,11(48),12(24),13,15(20),16,18,22,27,29(37),31,33,35,38,41(46),42,44-henicosaen-17-amine
• PubChem CID: 174126345
• Molecular Formula: C82H78BN3O
• Molecular Weight: 1132.36 g/mol
• Exact Mass: 1131.62
• IUPAC Name: 44-tert-butyl-N,N,25-tris(4-tert-butylphenyl)-21,21,30,30-tetramethyl-3-oxa-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.04,9.011,48.012,24.014,22.015,20.027,39.029,37.031,36.040,47.041,46]octatetraconta-1(47),2(10),4,6,8,11(48),12(24),13,15(20),16,18,22,27,29(37),31,33,35,38,41(46),42,44-henicosaen-17-amine
• SMILES: CC(C)(C)c1ccc(N2B3c4cc5c(cc4-n4c6ccc(C(C)(C)C)cc6c6c7oc8ccccc8c7c(c3c64)-c3cc4c(cc32)C(C)(C)c2ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc2-4)-c2ccccc2C5(C)C)cc1
• InChI: InChI=1S/C82H78BN3O/c1-77(2,3)47-25-32-51(33-26-47)84(52-34-27-48(28-35-52)78(4,5)6)54-38-39-63-57(42-54)58-43-61-68(46-65(58)82(63,15)16)86(53-36-29-49(30-37-53)79(7,8)9)83-66-45-64-59(55-21-17-19-23-62(55)81(64,13)14)44-69(66)85-67-40-31-50(80(10,11)12)41-60(67)73-75(85)74(83)71(61)72-56-22-18-20-24-70(56)87-76(72)73/h17-46H,1-16H3
• InChIKey: AUKOQSYZKYJHMR-UHFFFAOYSA-N
• XLogP: 21.19
• TPSA: 24.55 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1132.36
LogP ≤ 5	21.19
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 44-tert-butyl-N,N,25-tris(4-tert-butylphenyl)-21,21,30,30-tetramethyl-3-oxa-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.04,9.011,48.012,24.014,22.015,20.027,39.029,37.031,36.040,47.041,46]octatetraconta-1(47),2(10),4,6,8,11(48),12(24),13,15(20),16,18,22,27,29(37),31,33,35,38,41(46),42,44-henicosaen-17-amine?

The IUPAC name of 44-tert-butyl-N,N,25-tris(4-tert-butylphenyl)-21,21,30,30-tetramethyl-3-oxa-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.04,9.011,48.012,24.014,22.015,20.027,39.029,37.031,36.040,47.041,46]octatetraconta-1(47),2(10),4,6,8,11(48),12(24),13,15(20),16,18,22,27,29(37),31,33,35,38,41(46),42,44-henicosaen-17-amine (CID 174126345) is 44-tert-butyl-N,N,25-tris(4-tert-butylphenyl)-21,21,30,30-tetramethyl-3-oxa-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.04,9.011,48.012,24.014,22.015,20.027,39.029,37.031,36.040,47.041,46]octatetraconta-1(47),2(10),4,6,8,11(48),12(24),13,15(20),16,18,22,27,29(37),31,33,35,38,41(46),42,44-henicosaen-17-amine.

What is the SMILES notation for 44-tert-butyl-N,N,25-tris(4-tert-butylphenyl)-21,21,30,30-tetramethyl-3-oxa-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.04,9.011,48.012,24.014,22.015,20.027,39.029,37.031,36.040,47.041,46]octatetraconta-1(47),2(10),4,6,8,11(48),12(24),13,15(20),16,18,22,27,29(37),31,33,35,38,41(46),42,44-henicosaen-17-amine?

The canonical SMILES for 44-tert-butyl-N,N,25-tris(4-tert-butylphenyl)-21,21,30,30-tetramethyl-3-oxa-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.04,9.011,48.012,24.014,22.015,20.027,39.029,37.031,36.040,47.041,46]octatetraconta-1(47),2(10),4,6,8,11(48),12(24),13,15(20),16,18,22,27,29(37),31,33,35,38,41(46),42,44-henicosaen-17-amine is CC(C)(C)c1ccc(N2B3c4cc5c(cc4-n4c6ccc(C(C)(C)C)cc6c6c7oc8ccccc8c7c(c3c64)-c3cc4c(cc32)C(C)(C)c2ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc2-4)-c2ccccc2C5(C)C)cc1.

What is the InChIKey of 44-tert-butyl-N,N,25-tris(4-tert-butylphenyl)-21,21,30,30-tetramethyl-3-oxa-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.04,9.011,48.012,24.014,22.015,20.027,39.029,37.031,36.040,47.041,46]octatetraconta-1(47),2(10),4,6,8,11(48),12(24),13,15(20),16,18,22,27,29(37),31,33,35,38,41(46),42,44-henicosaen-17-amine?

The InChIKey is AUKOQSYZKYJHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H78BN3O/c1-77(2,3)47-25-32-51(33-26-47)84(52-34-27-48(28-35-52)78(4,5)6)54-38-39-63-57(42-54)58-43-61-68(46-65(58)82(63,15)16)86(53-36-29-49(30-37-53)79(7,8)9)83-66-45-64-59(55-21-17-19-23-62(55)81(64,13)14)44-69(66)85-67-40-31-50(80(10,11)12)41-60(67)73-75(85)74(83)71(61)72-56-22-18-20-24-70(56)87-76(72)73/h17-46H,1-16H3.

What are the key properties of 44-tert-butyl-N,N,25-tris(4-tert-butylphenyl)-21,21,30,30-tetramethyl-3-oxa-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.04,9.011,48.012,24.014,22.015,20.027,39.029,37.031,36.040,47.041,46]octatetraconta-1(47),2(10),4,6,8,11(48),12(24),13,15(20),16,18,22,27,29(37),31,33,35,38,41(46),42,44-henicosaen-17-amine?

44-tert-butyl-N,N,25-tris(4-tert-butylphenyl)-21,21,30,30-tetramethyl-3-oxa-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.04,9.011,48.012,24.014,22.015,20.027,39.029,37.031,36.040,47.041,46]octatetraconta-1(47),2(10),4,6,8,11(48),12(24),13,15(20),16,18,22,27,29(37),31,33,35,38,41(46),42,44-henicosaen-17-amine has a molecular weight of 1132.36 g/mol, XLogP of 21.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 44-tert-butyl-N,N,25-tris(4-tert-butylphenyl)-21,21,30,30-tetramethyl-3-oxa-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.04,9.011,48.012,24.014,22.015,20.027,39.029,37.031,36.040,47.041,46]octatetraconta-1(47),2(10),4,6,8,11(48),12(24),13,15(20),16,18,22,27,29(37),31,33,35,38,41(46),42,44-henicosaen-17-amine is sourced from PubChem (CID 174126345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).