44-tert-butyl-25-(4-tert-butylphenyl)-9,30-dioxa-15-thia-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.016,21.027,39.029,37.031,36.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,16,18,20,22,27,29(37),31,33,35,38,41(46),42,44-henicosaene

C56H41BN2O2S — CID 174119971

About 44-tert-butyl-25-(4-tert-butylphenyl)-9,30-dioxa-15-thia-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.016,21.027,39.029,37.031,36.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,16,18,20,22,27,29(37),31,33,35,38,41(46),42,44-henicosaene

44-tert-butyl-25-(4-tert-butylphenyl)-9,30-dioxa-15-thia-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.016,21.027,39.029,37.031,36.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,16,18,20,22,27,29(37),31,33,35,38,41(46),42,44-henicosaene (PubChem CID 174119971) has the molecular formula C56H41BN2O2S and a molecular weight of 816.84 g/mol. Its IUPAC name is 44-tert-butyl-25-(4-tert-butylphenyl)-9,30-dioxa-15-thia-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.016,21.027,39.029,37.031,36.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,16,18,20,22,27,29(37),31,33,35,38,41(46),42,44-henicosaene.

Molecular Properties

• Compound Name: 44-tert-butyl-25-(4-tert-butylphenyl)-9,30-dioxa-15-thia-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.016,21.027,39.029,37.031,36.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,16,18,20,22,27,29(37),31,33,35,38,41(46),42,44-henicosaene
• PubChem CID: 174119971
• Molecular Formula: C56H41BN2O2S
• Molecular Weight: 816.84 g/mol
• Exact Mass: 816.30
• IUPAC Name: 44-tert-butyl-25-(4-tert-butylphenyl)-9,30-dioxa-15-thia-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.016,21.027,39.029,37.031,36.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,16,18,20,22,27,29(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)-c3cc4sc5ccccc5c4cc32)cc1
• InChI: InChI=1S/C56H41BN2O2S/c1-55(2,3)30-19-22-32(23-20-30)59-42-27-37-34-14-9-12-18-47(34)62-48(37)28-39(42)51-52-53-49(50-35-15-8-11-17-45(35)61-54(50)51)38-25-31(56(4,5)6)21-24-41(38)58(53)43-26-36-33-13-7-10-16-44(33)60-46(36)29-40(43)57(52)59/h7-29H,1-6H3
• InChIKey: AUOKMAWMFLBGDS-UHFFFAOYSA-N
• XLogP: 14.78
• TPSA: 34.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.84
LogP ≤ 5	14.78
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-25-(4-tert-butylphenyl)-9,30-dioxa-15-thia-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.016,21.027,39.029,37.031,36.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,16,18,20,22,27,29(37),31,33,35,38,41(46),42,44-henicosaene?

The IUPAC name of 44-tert-butyl-25-(4-tert-butylphenyl)-9,30-dioxa-15-thia-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.016,21.027,39.029,37.031,36.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,16,18,20,22,27,29(37),31,33,35,38,41(46),42,44-henicosaene (CID 174119971) is 44-tert-butyl-25-(4-tert-butylphenyl)-9,30-dioxa-15-thia-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.016,21.027,39.029,37.031,36.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,16,18,20,22,27,29(37),31,33,35,38,41(46),42,44-henicosaene.

What is the SMILES notation for 44-tert-butyl-25-(4-tert-butylphenyl)-9,30-dioxa-15-thia-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.016,21.027,39.029,37.031,36.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,16,18,20,22,27,29(37),31,33,35,38,41(46),42,44-henicosaene?

The canonical SMILES for 44-tert-butyl-25-(4-tert-butylphenyl)-9,30-dioxa-15-thia-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.016,21.027,39.029,37.031,36.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,16,18,20,22,27,29(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)-c3cc4sc5ccccc5c4cc32)cc1.

What is the InChIKey of 44-tert-butyl-25-(4-tert-butylphenyl)-9,30-dioxa-15-thia-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.016,21.027,39.029,37.031,36.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,16,18,20,22,27,29(37),31,33,35,38,41(46),42,44-henicosaene?

The InChIKey is AUOKMAWMFLBGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H41BN2O2S/c1-55(2,3)30-19-22-32(23-20-30)59-42-27-37-34-14-9-12-18-47(34)62-48(37)28-39(42)51-52-53-49(50-35-15-8-11-17-45(35)61-54(50)51)38-25-31(56(4,5)6)21-24-41(38)58(53)43-26-36-33-13-7-10-16-44(33)60-46(36)29-40(43)57(52)59/h7-29H,1-6H3.

What are the key properties of 44-tert-butyl-25-(4-tert-butylphenyl)-9,30-dioxa-15-thia-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.016,21.027,39.029,37.031,36.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,16,18,20,22,27,29(37),31,33,35,38,41(46),42,44-henicosaene?

44-tert-butyl-25-(4-tert-butylphenyl)-9,30-dioxa-15-thia-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.016,21.027,39.029,37.031,36.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,16,18,20,22,27,29(37),31,33,35,38,41(46),42,44-henicosaene has a molecular weight of 816.84 g/mol, XLogP of 14.78, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 44-tert-butyl-25-(4-tert-butylphenyl)-9,30-dioxa-15-thia-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.016,21.027,39.029,37.031,36.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,16,18,20,22,27,29(37),31,33,35,38,41(46),42,44-henicosaene is sourced from PubChem (CID 174119971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).