44-tert-butyl-25-(4-tert-butylphenyl)-15,15-dimethyl-36-oxa-9-thia-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.016,21.027,39.029,37.030,35.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12,14(22),16,18,20,23,27,29(37),30,32,34,38,41(46),42,44-henicosaene

C59H47BN2OS — CID 174120813

About 44-tert-butyl-25-(4-tert-butylphenyl)-15,15-dimethyl-36-oxa-9-thia-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.016,21.027,39.029,37.030,35.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12,14(22),16,18,20,23,27,29(37),30,32,34,38,41(46),42,44-henicosaene

44-tert-butyl-25-(4-tert-butylphenyl)-15,15-dimethyl-36-oxa-9-thia-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.016,21.027,39.029,37.030,35.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12,14(22),16,18,20,23,27,29(37),30,32,34,38,41(46),42,44-henicosaene (PubChem CID 174120813) has the molecular formula C59H47BN2OS and a molecular weight of 842.92 g/mol. Its IUPAC name is 44-tert-butyl-25-(4-tert-butylphenyl)-15,15-dimethyl-36-oxa-9-thia-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.016,21.027,39.029,37.030,35.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12,14(22),16,18,20,23,27,29(37),30,32,34,38,41(46),42,44-henicosaene.

Molecular Properties

• Compound Name: 44-tert-butyl-25-(4-tert-butylphenyl)-15,15-dimethyl-36-oxa-9-thia-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.016,21.027,39.029,37.030,35.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12,14(22),16,18,20,23,27,29(37),30,32,34,38,41(46),42,44-henicosaene
• PubChem CID: 174120813
• Molecular Formula: C59H47BN2OS
• Molecular Weight: 842.92 g/mol
• Exact Mass: 842.35
• IUPAC Name: 44-tert-butyl-25-(4-tert-butylphenyl)-15,15-dimethyl-36-oxa-9-thia-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.016,21.027,39.029,37.030,35.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12,14(22),16,18,20,23,27,29(37),30,32,34,38,41(46),42,44-henicosaene
• SMILES: CC(C)(C)c1ccc(N2B3c4cc5c(cc4-n4c6ccc(C(C)(C)C)cc6c6c7c(sc8ccccc87)c(c3c64)-c3cc4c(cc32)-c2ccccc2C4(C)C)oc2ccccc25)cc1
• InChI: InChI=1S/C59H47BN2OS/c1-57(2,3)32-21-24-34(25-22-32)62-46-30-38-35-15-9-12-18-42(35)59(7,8)43(38)28-41(46)53-54-55-51(52-37-17-11-14-20-50(37)64-56(52)53)40-27-33(58(4,5)6)23-26-45(40)61(55)47-31-49-39(29-44(47)60(54)62)36-16-10-13-19-48(36)63-49/h9-31H,1-8H3
• InChIKey: ZOSJDKRUHXEBNW-UHFFFAOYSA-N
• XLogP: 15.19
• TPSA: 21.31 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.92
LogP ≤ 5	15.19
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-25-(4-tert-butylphenyl)-15,15-dimethyl-36-oxa-9-thia-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.016,21.027,39.029,37.030,35.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12,14(22),16,18,20,23,27,29(37),30,32,34,38,41(46),42,44-henicosaene?

The IUPAC name of 44-tert-butyl-25-(4-tert-butylphenyl)-15,15-dimethyl-36-oxa-9-thia-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.016,21.027,39.029,37.030,35.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12,14(22),16,18,20,23,27,29(37),30,32,34,38,41(46),42,44-henicosaene (CID 174120813) is 44-tert-butyl-25-(4-tert-butylphenyl)-15,15-dimethyl-36-oxa-9-thia-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.016,21.027,39.029,37.030,35.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12,14(22),16,18,20,23,27,29(37),30,32,34,38,41(46),42,44-henicosaene.

What is the SMILES notation for 44-tert-butyl-25-(4-tert-butylphenyl)-15,15-dimethyl-36-oxa-9-thia-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.016,21.027,39.029,37.030,35.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12,14(22),16,18,20,23,27,29(37),30,32,34,38,41(46),42,44-henicosaene?

The canonical SMILES for 44-tert-butyl-25-(4-tert-butylphenyl)-15,15-dimethyl-36-oxa-9-thia-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.016,21.027,39.029,37.030,35.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12,14(22),16,18,20,23,27,29(37),30,32,34,38,41(46),42,44-henicosaene is CC(C)(C)c1ccc(N2B3c4cc5c(cc4-n4c6ccc(C(C)(C)C)cc6c6c7c(sc8ccccc87)c(c3c64)-c3cc4c(cc32)-c2ccccc2C4(C)C)oc2ccccc25)cc1.

What is the InChIKey of 44-tert-butyl-25-(4-tert-butylphenyl)-15,15-dimethyl-36-oxa-9-thia-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.016,21.027,39.029,37.030,35.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12,14(22),16,18,20,23,27,29(37),30,32,34,38,41(46),42,44-henicosaene?

The InChIKey is ZOSJDKRUHXEBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H47BN2OS/c1-57(2,3)32-21-24-34(25-22-32)62-46-30-38-35-15-9-12-18-42(35)59(7,8)43(38)28-41(46)53-54-55-51(52-37-17-11-14-20-50(37)64-56(52)53)40-27-33(58(4,5)6)23-26-45(40)61(55)47-31-49-39(29-44(47)60(54)62)36-16-10-13-19-48(36)63-49/h9-31H,1-8H3.

What are the key properties of 44-tert-butyl-25-(4-tert-butylphenyl)-15,15-dimethyl-36-oxa-9-thia-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.016,21.027,39.029,37.030,35.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12,14(22),16,18,20,23,27,29(37),30,32,34,38,41(46),42,44-henicosaene?

44-tert-butyl-25-(4-tert-butylphenyl)-15,15-dimethyl-36-oxa-9-thia-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.016,21.027,39.029,37.030,35.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12,14(22),16,18,20,23,27,29(37),30,32,34,38,41(46),42,44-henicosaene has a molecular weight of 842.92 g/mol, XLogP of 15.19, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 44-tert-butyl-25-(4-tert-butylphenyl)-15,15-dimethyl-36-oxa-9-thia-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.016,21.027,39.029,37.030,35.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12,14(22),16,18,20,23,27,29(37),30,32,34,38,41(46),42,44-henicosaene is sourced from PubChem (CID 174120813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).