18,44-ditert-butyl-25-(4-tert-butylphenyl)-9,21,30-trioxa-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-henicosaene

C60H49BN2O3 — CID 174120020

About 18,44-ditert-butyl-25-(4-tert-butylphenyl)-9,21,30-trioxa-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-henicosaene

18,44-ditert-butyl-25-(4-tert-butylphenyl)-9,21,30-trioxa-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-henicosaene (PubChem CID 174120020) has the molecular formula C60H49BN2O3 and a molecular weight of 856.88 g/mol. Its IUPAC name is 18,44-ditert-butyl-25-(4-tert-butylphenyl)-9,21,30-trioxa-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-henicosaene.

Molecular Properties

• Compound Name: 18,44-ditert-butyl-25-(4-tert-butylphenyl)-9,21,30-trioxa-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-henicosaene
• PubChem CID: 174120020
• Molecular Formula: C60H49BN2O3
• Molecular Weight: 856.88 g/mol
• Exact Mass: 856.38
• IUPAC Name: 18,44-ditert-butyl-25-(4-tert-butylphenyl)-9,21,30-trioxa-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-henicosaene
• SMILES: CC(C)(C)c1ccc(N2B3c4cc5oc6ccccc6c5cc4-n4c5ccc(C(C)(C)C)cc5c5c6c(oc7ccccc76)c(c3c54)-c3cc4c(cc32)oc2cc(C(C)(C)C)ccc24)cc1
• InChI: InChI=1S/C60H49BN2O3/c1-58(2,3)32-18-22-35(23-19-32)63-45-31-51-39(37-24-20-34(60(7,8)9)27-49(37)65-51)28-42(45)54-55-56-52(53-38-15-11-13-17-48(38)66-57(53)54)41-26-33(59(4,5)6)21-25-44(41)62(56)46-29-40-36-14-10-12-16-47(36)64-50(40)30-43(46)61(55)63/h10-31H,1-9H3
• InChIKey: UEHGNCSECOXBHE-UHFFFAOYSA-N
• XLogP: 15.61
• TPSA: 47.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.88
LogP ≤ 5	15.61
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 18,44-ditert-butyl-25-(4-tert-butylphenyl)-9,21,30-trioxa-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-henicosaene?

The IUPAC name of 18,44-ditert-butyl-25-(4-tert-butylphenyl)-9,21,30-trioxa-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-henicosaene (CID 174120020) is 18,44-ditert-butyl-25-(4-tert-butylphenyl)-9,21,30-trioxa-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-henicosaene.

What is the SMILES notation for 18,44-ditert-butyl-25-(4-tert-butylphenyl)-9,21,30-trioxa-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-henicosaene?

The canonical SMILES for 18,44-ditert-butyl-25-(4-tert-butylphenyl)-9,21,30-trioxa-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-henicosaene is CC(C)(C)c1ccc(N2B3c4cc5oc6ccccc6c5cc4-n4c5ccc(C(C)(C)C)cc5c5c6c(oc7ccccc76)c(c3c54)-c3cc4c(cc32)oc2cc(C(C)(C)C)ccc24)cc1.

What is the InChIKey of 18,44-ditert-butyl-25-(4-tert-butylphenyl)-9,21,30-trioxa-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-henicosaene?

The InChIKey is UEHGNCSECOXBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H49BN2O3/c1-58(2,3)32-18-22-35(23-19-32)63-45-31-51-39(37-24-20-34(60(7,8)9)27-49(37)65-51)28-42(45)54-55-56-52(53-38-15-11-13-17-48(38)66-57(53)54)41-26-33(59(4,5)6)21-25-44(41)62(56)46-29-40-36-14-10-12-16-47(36)64-50(40)30-43(46)61(55)63/h10-31H,1-9H3.

What are the key properties of 18,44-ditert-butyl-25-(4-tert-butylphenyl)-9,21,30-trioxa-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-henicosaene?

18,44-ditert-butyl-25-(4-tert-butylphenyl)-9,21,30-trioxa-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-henicosaene has a molecular weight of 856.88 g/mol, XLogP of 15.61, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 18,44-ditert-butyl-25-(4-tert-butylphenyl)-9,21,30-trioxa-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-henicosaene is sourced from PubChem (CID 174120020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).