44-tert-butyl-36,36-dimethyl-25-(3-phenylphenyl)-9-oxa-21-thia-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),13,15,17,19,22,27,29(37),30,32,34,38,41(46),42,44-henicosaene

C61H43BN2OS — CID 174132312

About 44-tert-butyl-36,36-dimethyl-25-(3-phenylphenyl)-9-oxa-21-thia-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),13,15,17,19,22,27,29(37),30,32,34,38,41(46),42,44-henicosaene

44-tert-butyl-36,36-dimethyl-25-(3-phenylphenyl)-9-oxa-21-thia-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),13,15,17,19,22,27,29(37),30,32,34,38,41(46),42,44-henicosaene (PubChem CID 174132312) has the molecular formula C61H43BN2OS and a molecular weight of 862.91 g/mol. Its IUPAC name is 44-tert-butyl-36,36-dimethyl-25-(3-phenylphenyl)-9-oxa-21-thia-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),13,15,17,19,22,27,29(37),30,32,34,38,41(46),42,44-henicosaene.

Molecular Properties

• Compound Name: 44-tert-butyl-36,36-dimethyl-25-(3-phenylphenyl)-9-oxa-21-thia-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),13,15,17,19,22,27,29(37),30,32,34,38,41(46),42,44-henicosaene
• PubChem CID: 174132312
• Molecular Formula: C61H43BN2OS
• Molecular Weight: 862.91 g/mol
• Exact Mass: 862.32
• IUPAC Name: 44-tert-butyl-36,36-dimethyl-25-(3-phenylphenyl)-9-oxa-21-thia-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),13,15,17,19,22,27,29(37),30,32,34,38,41(46),42,44-henicosaene
• SMILES: CC(C)(C)c1ccc2c(c1)c1c3c(oc4ccccc43)c3c4c1n2-c1cc2c(cc1B4N(c1cccc(-c4ccccc4)c1)c1cc4sc5ccccc5c4cc1-3)-c1ccccc1C2(C)C
• InChI: InChI=1S/C61H43BN2OS/c1-60(2,3)36-26-27-48-43(29-36)54-55-40-22-10-13-24-51(40)65-59(55)56-44-30-42-39-21-11-14-25-52(39)66-53(42)33-49(44)64(37-19-15-18-35(28-37)34-16-7-6-8-17-34)62-47-31-41-38-20-9-12-23-45(38)61(4,5)46(41)32-50(47)63(48)58(54)57(56)62/h6-33H,1-5H3
• InChIKey: DFNAKFQRIQSTPS-UHFFFAOYSA-N
• XLogP: 15.56
• TPSA: 21.31 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.91
LogP ≤ 5	15.56
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-36,36-dimethyl-25-(3-phenylphenyl)-9-oxa-21-thia-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),13,15,17,19,22,27,29(37),30,32,34,38,41(46),42,44-henicosaene?

The IUPAC name of 44-tert-butyl-36,36-dimethyl-25-(3-phenylphenyl)-9-oxa-21-thia-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),13,15,17,19,22,27,29(37),30,32,34,38,41(46),42,44-henicosaene (CID 174132312) is 44-tert-butyl-36,36-dimethyl-25-(3-phenylphenyl)-9-oxa-21-thia-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),13,15,17,19,22,27,29(37),30,32,34,38,41(46),42,44-henicosaene.

What is the SMILES notation for 44-tert-butyl-36,36-dimethyl-25-(3-phenylphenyl)-9-oxa-21-thia-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),13,15,17,19,22,27,29(37),30,32,34,38,41(46),42,44-henicosaene?

The canonical SMILES for 44-tert-butyl-36,36-dimethyl-25-(3-phenylphenyl)-9-oxa-21-thia-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),13,15,17,19,22,27,29(37),30,32,34,38,41(46),42,44-henicosaene is CC(C)(C)c1ccc2c(c1)c1c3c(oc4ccccc43)c3c4c1n2-c1cc2c(cc1B4N(c1cccc(-c4ccccc4)c1)c1cc4sc5ccccc5c4cc1-3)-c1ccccc1C2(C)C.

What is the InChIKey of 44-tert-butyl-36,36-dimethyl-25-(3-phenylphenyl)-9-oxa-21-thia-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),13,15,17,19,22,27,29(37),30,32,34,38,41(46),42,44-henicosaene?

The InChIKey is DFNAKFQRIQSTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H43BN2OS/c1-60(2,3)36-26-27-48-43(29-36)54-55-40-22-10-13-24-51(40)65-59(55)56-44-30-42-39-21-11-14-25-52(39)66-53(42)33-49(44)64(37-19-15-18-35(28-37)34-16-7-6-8-17-34)62-47-31-41-38-20-9-12-23-45(38)61(4,5)46(41)32-50(47)63(48)58(54)57(56)62/h6-33H,1-5H3.

What are the key properties of 44-tert-butyl-36,36-dimethyl-25-(3-phenylphenyl)-9-oxa-21-thia-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),13,15,17,19,22,27,29(37),30,32,34,38,41(46),42,44-henicosaene?

44-tert-butyl-36,36-dimethyl-25-(3-phenylphenyl)-9-oxa-21-thia-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),13,15,17,19,22,27,29(37),30,32,34,38,41(46),42,44-henicosaene has a molecular weight of 862.91 g/mol, XLogP of 15.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 44-tert-butyl-36,36-dimethyl-25-(3-phenylphenyl)-9-oxa-21-thia-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),13,15,17,19,22,27,29(37),30,32,34,38,41(46),42,44-henicosaene is sourced from PubChem (CID 174132312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).