44-tert-butyl-25-(4-tert-butylphenyl)-36-oxa-9,15-dithia-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(24),13,16,18,20,22,27,29(37),30,32,34,38,41(46),42,44-henicosaene

C56H41BN2OS2 — CID 174120812

About 44-tert-butyl-25-(4-tert-butylphenyl)-36-oxa-9,15-dithia-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(24),13,16,18,20,22,27,29(37),30,32,34,38,41(46),42,44-henicosaene

44-tert-butyl-25-(4-tert-butylphenyl)-36-oxa-9,15-dithia-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(24),13,16,18,20,22,27,29(37),30,32,34,38,41(46),42,44-henicosaene (PubChem CID 174120812) has the molecular formula C56H41BN2OS2 and a molecular weight of 832.90 g/mol. Its IUPAC name is 44-tert-butyl-25-(4-tert-butylphenyl)-36-oxa-9,15-dithia-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(24),13,16,18,20,22,27,29(37),30,32,34,38,41(46),42,44-henicosaene.

Molecular Properties

• Compound Name: 44-tert-butyl-25-(4-tert-butylphenyl)-36-oxa-9,15-dithia-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(24),13,16,18,20,22,27,29(37),30,32,34,38,41(46),42,44-henicosaene
• PubChem CID: 174120812
• Molecular Formula: C56H41BN2OS2
• Molecular Weight: 832.90 g/mol
• Exact Mass: 832.28
• IUPAC Name: 44-tert-butyl-25-(4-tert-butylphenyl)-36-oxa-9,15-dithia-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(24),13,16,18,20,22,27,29(37),30,32,34,38,41(46),42,44-henicosaene
• SMILES: CC(C)(C)c1ccc(N2B3c4cc5c(cc4-n4c6ccc(C(C)(C)C)cc6c6c7c(sc8ccccc87)c(c3c64)-c3cc4sc6ccccc6c4cc32)oc2ccccc25)cc1
• InChI: InChI=1S/C56H41BN2OS2/c1-55(2,3)30-19-22-32(23-20-30)59-42-27-37-34-14-8-11-17-46(34)61-48(37)28-39(42)51-52-53-49(50-35-15-9-12-18-47(35)62-54(50)51)38-25-31(56(4,5)6)21-24-41(38)58(53)43-29-45-36(26-40(43)57(52)59)33-13-7-10-16-44(33)60-45/h7-29H,1-6H3
• InChIKey: OIFVHSUFDZTBKM-UHFFFAOYSA-N
• XLogP: 15.25
• TPSA: 21.31 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.90
LogP ≤ 5	15.25
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-25-(4-tert-butylphenyl)-36-oxa-9,15-dithia-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(24),13,16,18,20,22,27,29(37),30,32,34,38,41(46),42,44-henicosaene?

The IUPAC name of 44-tert-butyl-25-(4-tert-butylphenyl)-36-oxa-9,15-dithia-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(24),13,16,18,20,22,27,29(37),30,32,34,38,41(46),42,44-henicosaene (CID 174120812) is 44-tert-butyl-25-(4-tert-butylphenyl)-36-oxa-9,15-dithia-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(24),13,16,18,20,22,27,29(37),30,32,34,38,41(46),42,44-henicosaene.

What is the SMILES notation for 44-tert-butyl-25-(4-tert-butylphenyl)-36-oxa-9,15-dithia-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(24),13,16,18,20,22,27,29(37),30,32,34,38,41(46),42,44-henicosaene?

The canonical SMILES for 44-tert-butyl-25-(4-tert-butylphenyl)-36-oxa-9,15-dithia-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(24),13,16,18,20,22,27,29(37),30,32,34,38,41(46),42,44-henicosaene is CC(C)(C)c1ccc(N2B3c4cc5c(cc4-n4c6ccc(C(C)(C)C)cc6c6c7c(sc8ccccc87)c(c3c64)-c3cc4sc6ccccc6c4cc32)oc2ccccc25)cc1.

What is the InChIKey of 44-tert-butyl-25-(4-tert-butylphenyl)-36-oxa-9,15-dithia-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(24),13,16,18,20,22,27,29(37),30,32,34,38,41(46),42,44-henicosaene?

The InChIKey is OIFVHSUFDZTBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H41BN2OS2/c1-55(2,3)30-19-22-32(23-20-30)59-42-27-37-34-14-8-11-17-46(34)61-48(37)28-39(42)51-52-53-49(50-35-15-9-12-18-47(35)62-54(50)51)38-25-31(56(4,5)6)21-24-41(38)58(53)43-29-45-36(26-40(43)57(52)59)33-13-7-10-16-44(33)60-45/h7-29H,1-6H3.

What are the key properties of 44-tert-butyl-25-(4-tert-butylphenyl)-36-oxa-9,15-dithia-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(24),13,16,18,20,22,27,29(37),30,32,34,38,41(46),42,44-henicosaene?

44-tert-butyl-25-(4-tert-butylphenyl)-36-oxa-9,15-dithia-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(24),13,16,18,20,22,27,29(37),30,32,34,38,41(46),42,44-henicosaene has a molecular weight of 832.90 g/mol, XLogP of 15.25, 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)-36-oxa-9,15-dithia-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(24),13,16,18,20,22,27,29(37),30,32,34,38,41(46),42,44-henicosaene is sourced from PubChem (CID 174120812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).