44-tert-butyl-N,N,25-tris(4-tert-butylphenyl)-3,3-dimethyl-30-oxa-21-thia-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

C79H72BN3OS — CID 174125835

About 44-tert-butyl-N,N,25-tris(4-tert-butylphenyl)-3,3-dimethyl-30-oxa-21-thia-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)-3,3-dimethyl-30-oxa-21-thia-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 174125835) has the molecular formula C79H72BN3OS and a molecular weight of 1122.34 g/mol. Its IUPAC name is 44-tert-butyl-N,N,25-tris(4-tert-butylphenyl)-3,3-dimethyl-30-oxa-21-thia-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)-3,3-dimethyl-30-oxa-21-thia-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: 174125835
• Molecular Formula: C79H72BN3OS
• Molecular Weight: 1122.34 g/mol
• Exact Mass: 1121.55
• IUPAC Name: 44-tert-butyl-N,N,25-tris(4-tert-butylphenyl)-3,3-dimethyl-30-oxa-21-thia-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(N2B3c4cc5oc6ccccc6c5cc4-n4c5ccc(C(C)(C)C)cc5c5c6c(c(c3c54)-c3cc4c(cc32)sc2ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc24)-c2ccccc2C6(C)C)cc1
• InChI: InChI=1S/C79H72BN3OS/c1-75(2,3)45-23-30-49(31-24-45)81(50-32-25-46(26-33-50)76(4,5)6)52-36-38-67-56(40-52)57-41-59-63(44-68(57)85-67)83(51-34-27-47(28-35-51)77(7,8)9)80-61-43-66-55(53-19-16-18-22-65(53)84-66)42-64(61)82-62-37-29-48(78(10,11)12)39-58(62)71-72-69(70(59)73(80)74(71)82)54-20-15-17-21-60(54)79(72,13)14/h15-44H,1-14H3
• InChIKey: IHGCEVZIZXGYFI-UHFFFAOYSA-N
• XLogP: 21.25
• TPSA: 24.55 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1122.34
LogP ≤ 5	21.25
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)-3,3-dimethyl-30-oxa-21-thia-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)-3,3-dimethyl-30-oxa-21-thia-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 174125835) is 44-tert-butyl-N,N,25-tris(4-tert-butylphenyl)-3,3-dimethyl-30-oxa-21-thia-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)-3,3-dimethyl-30-oxa-21-thia-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)-3,3-dimethyl-30-oxa-21-thia-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(N2B3c4cc5oc6ccccc6c5cc4-n4c5ccc(C(C)(C)C)cc5c5c6c(c(c3c54)-c3cc4c(cc32)sc2ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc24)-c2ccccc2C6(C)C)cc1.

What is the InChIKey of 44-tert-butyl-N,N,25-tris(4-tert-butylphenyl)-3,3-dimethyl-30-oxa-21-thia-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 IHGCEVZIZXGYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H72BN3OS/c1-75(2,3)45-23-30-49(31-24-45)81(50-32-25-46(26-33-50)76(4,5)6)52-36-38-67-56(40-52)57-41-59-63(44-68(57)85-67)83(51-34-27-47(28-35-51)77(7,8)9)80-61-43-66-55(53-19-16-18-22-65(53)84-66)42-64(61)82-62-37-29-48(78(10,11)12)39-58(62)71-72-69(70(59)73(80)74(71)82)54-20-15-17-21-60(54)79(72,13)14/h15-44H,1-14H3.

What are the key properties of 44-tert-butyl-N,N,25-tris(4-tert-butylphenyl)-3,3-dimethyl-30-oxa-21-thia-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)-3,3-dimethyl-30-oxa-21-thia-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 1122.34 g/mol, XLogP of 21.25, 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)-3,3-dimethyl-30-oxa-21-thia-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 174125835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).