17,44-ditert-butyl-25-(4-tert-butylphenyl)-9,9,36,36-tetramethyl-21-oxa-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.015,20.027,39.029,37.030,35.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,15(20),16,18,22,27,29(37),30,32,34,38,41(46),42,44-henicosaene

C66H61BN2O — CID 174118997

About 17,44-ditert-butyl-25-(4-tert-butylphenyl)-9,9,36,36-tetramethyl-21-oxa-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.015,20.027,39.029,37.030,35.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,15(20),16,18,22,27,29(37),30,32,34,38,41(46),42,44-henicosaene

17,44-ditert-butyl-25-(4-tert-butylphenyl)-9,9,36,36-tetramethyl-21-oxa-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.015,20.027,39.029,37.030,35.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,15(20),16,18,22,27,29(37),30,32,34,38,41(46),42,44-henicosaene (PubChem CID 174118997) has the molecular formula C66H61BN2O and a molecular weight of 909.04 g/mol. Its IUPAC name is 17,44-ditert-butyl-25-(4-tert-butylphenyl)-9,9,36,36-tetramethyl-21-oxa-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.015,20.027,39.029,37.030,35.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,15(20),16,18,22,27,29(37),30,32,34,38,41(46),42,44-henicosaene.

Molecular Properties

• Compound Name: 17,44-ditert-butyl-25-(4-tert-butylphenyl)-9,9,36,36-tetramethyl-21-oxa-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.015,20.027,39.029,37.030,35.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,15(20),16,18,22,27,29(37),30,32,34,38,41(46),42,44-henicosaene
• PubChem CID: 174118997
• Molecular Formula: C66H61BN2O
• Molecular Weight: 909.04 g/mol
• Exact Mass: 908.49
• IUPAC Name: 17,44-ditert-butyl-25-(4-tert-butylphenyl)-9,9,36,36-tetramethyl-21-oxa-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.015,20.027,39.029,37.030,35.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,15(20),16,18,22,27,29(37),30,32,34,38,41(46),42,44-henicosaene
• SMILES: CC(C)(C)c1ccc(N2B3c4cc5c(cc4-n4c6ccc(C(C)(C)C)cc6c6c7c(c(c3c64)-c3cc4c(cc32)oc2ccc(C(C)(C)C)cc24)C(C)(C)c2ccccc2-7)C(C)(C)c2ccccc2-5)cc1
• InChI: InChI=1S/C66H61BN2O/c1-62(2,3)36-22-26-39(27-23-36)69-52-35-55-44(43-30-38(64(7,8)9)25-29-54(43)70-55)32-46(52)58-59-56(41-19-15-17-21-48(41)66(59,12)13)57-45-31-37(63(4,5)6)24-28-51(45)68-53-34-49-42(33-50(53)67(69)60(58)61(57)68)40-18-14-16-20-47(40)65(49,10)11/h14-35H,1-13H3
• InChIKey: VHUYGJIUUYGFKO-UHFFFAOYSA-N
• XLogP: 16.43
• TPSA: 21.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.04
LogP ≤ 5	16.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17,44-ditert-butyl-25-(4-tert-butylphenyl)-9,9,36,36-tetramethyl-21-oxa-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.015,20.027,39.029,37.030,35.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,15(20),16,18,22,27,29(37),30,32,34,38,41(46),42,44-henicosaene?

The IUPAC name of 17,44-ditert-butyl-25-(4-tert-butylphenyl)-9,9,36,36-tetramethyl-21-oxa-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.015,20.027,39.029,37.030,35.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,15(20),16,18,22,27,29(37),30,32,34,38,41(46),42,44-henicosaene (CID 174118997) is 17,44-ditert-butyl-25-(4-tert-butylphenyl)-9,9,36,36-tetramethyl-21-oxa-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.015,20.027,39.029,37.030,35.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,15(20),16,18,22,27,29(37),30,32,34,38,41(46),42,44-henicosaene.

What is the SMILES notation for 17,44-ditert-butyl-25-(4-tert-butylphenyl)-9,9,36,36-tetramethyl-21-oxa-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.015,20.027,39.029,37.030,35.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,15(20),16,18,22,27,29(37),30,32,34,38,41(46),42,44-henicosaene?

The canonical SMILES for 17,44-ditert-butyl-25-(4-tert-butylphenyl)-9,9,36,36-tetramethyl-21-oxa-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.015,20.027,39.029,37.030,35.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,15(20),16,18,22,27,29(37),30,32,34,38,41(46),42,44-henicosaene is CC(C)(C)c1ccc(N2B3c4cc5c(cc4-n4c6ccc(C(C)(C)C)cc6c6c7c(c(c3c64)-c3cc4c(cc32)oc2ccc(C(C)(C)C)cc24)C(C)(C)c2ccccc2-7)C(C)(C)c2ccccc2-5)cc1.

What is the InChIKey of 17,44-ditert-butyl-25-(4-tert-butylphenyl)-9,9,36,36-tetramethyl-21-oxa-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.015,20.027,39.029,37.030,35.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,15(20),16,18,22,27,29(37),30,32,34,38,41(46),42,44-henicosaene?

The InChIKey is VHUYGJIUUYGFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H61BN2O/c1-62(2,3)36-22-26-39(27-23-36)69-52-35-55-44(43-30-38(64(7,8)9)25-29-54(43)70-55)32-46(52)58-59-56(41-19-15-17-21-48(41)66(59,12)13)57-45-31-37(63(4,5)6)24-28-51(45)68-53-34-49-42(33-50(53)67(69)60(58)61(57)68)40-18-14-16-20-47(40)65(49,10)11/h14-35H,1-13H3.

What are the key properties of 17,44-ditert-butyl-25-(4-tert-butylphenyl)-9,9,36,36-tetramethyl-21-oxa-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.015,20.027,39.029,37.030,35.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,15(20),16,18,22,27,29(37),30,32,34,38,41(46),42,44-henicosaene?

17,44-ditert-butyl-25-(4-tert-butylphenyl)-9,9,36,36-tetramethyl-21-oxa-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.015,20.027,39.029,37.030,35.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,15(20),16,18,22,27,29(37),30,32,34,38,41(46),42,44-henicosaene has a molecular weight of 909.04 g/mol, XLogP of 16.43, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 17,44-ditert-butyl-25-(4-tert-butylphenyl)-9,9,36,36-tetramethyl-21-oxa-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.015,20.027,39.029,37.030,35.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,15(20),16,18,22,27,29(37),30,32,34,38,41(46),42,44-henicosaene is sourced from PubChem (CID 174118997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).