18,44-ditert-butyl-25-(4-tert-butylphenyl)-9,9-dimethyl-21-methylidene-36-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(20),16,18,22,27,29(37),30,32,34,38,41(46),42,44-henicosaene

C65H57BN2S — CID 174118994

About 18,44-ditert-butyl-25-(4-tert-butylphenyl)-9,9-dimethyl-21-methylidene-36-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(20),16,18,22,27,29(37),30,32,34,38,41(46),42,44-henicosaene

18,44-ditert-butyl-25-(4-tert-butylphenyl)-9,9-dimethyl-21-methylidene-36-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(20),16,18,22,27,29(37),30,32,34,38,41(46),42,44-henicosaene (PubChem CID 174118994) has the molecular formula C65H57BN2S and a molecular weight of 909.06 g/mol. Its IUPAC name is 18,44-ditert-butyl-25-(4-tert-butylphenyl)-9,9-dimethyl-21-methylidene-36-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(20),16,18,22,27,29(37),30,32,34,38,41(46),42,44-henicosaene.

Molecular Properties

• Compound Name: 18,44-ditert-butyl-25-(4-tert-butylphenyl)-9,9-dimethyl-21-methylidene-36-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(20),16,18,22,27,29(37),30,32,34,38,41(46),42,44-henicosaene
• PubChem CID: 174118994
• Molecular Formula: C65H57BN2S
• Molecular Weight: 909.06 g/mol
• Exact Mass: 908.43
• IUPAC Name: 18,44-ditert-butyl-25-(4-tert-butylphenyl)-9,9-dimethyl-21-methylidene-36-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(20),16,18,22,27,29(37),30,32,34,38,41(46),42,44-henicosaene
• SMILES: C=C1c2cc(C(C)(C)C)ccc2-c2cc3c(cc21)N(c1ccc(C(C)(C)C)cc1)B1c2cc4c(cc2-n2c5ccc(C(C)(C)C)cc5c5c6c(c-3c1c52)C(C)(C)c1ccccc1-6)sc1ccccc14
• InChI: InChI=1S/C65H57BN2S/c1-35-43-29-37(63(5,6)7)23-27-40(43)45-31-48-52(33-44(35)45)68(39-25-21-36(22-26-39)62(2,3)4)66-50-32-46-41-17-14-16-20-54(41)69-55(46)34-53(50)67-51-28-24-38(64(8,9)10)30-47(51)57-56-42-18-13-15-19-49(42)65(11,12)59(56)58(48)60(66)61(57)67/h13-34H,1H2,2-12H3
• InChIKey: NUZLGZFENKMNHH-UHFFFAOYSA-N
• XLogP: 16.63
• TPSA: 8.17 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.06
LogP ≤ 5	16.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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)-9,9-dimethyl-21-methylidene-36-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(20),16,18,22,27,29(37),30,32,34,38,41(46),42,44-henicosaene?

The IUPAC name of 18,44-ditert-butyl-25-(4-tert-butylphenyl)-9,9-dimethyl-21-methylidene-36-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(20),16,18,22,27,29(37),30,32,34,38,41(46),42,44-henicosaene (CID 174118994) is 18,44-ditert-butyl-25-(4-tert-butylphenyl)-9,9-dimethyl-21-methylidene-36-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(20),16,18,22,27,29(37),30,32,34,38,41(46),42,44-henicosaene.

What is the SMILES notation for 18,44-ditert-butyl-25-(4-tert-butylphenyl)-9,9-dimethyl-21-methylidene-36-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(20),16,18,22,27,29(37),30,32,34,38,41(46),42,44-henicosaene?

The canonical SMILES for 18,44-ditert-butyl-25-(4-tert-butylphenyl)-9,9-dimethyl-21-methylidene-36-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(20),16,18,22,27,29(37),30,32,34,38,41(46),42,44-henicosaene is C=C1c2cc(C(C)(C)C)ccc2-c2cc3c(cc21)N(c1ccc(C(C)(C)C)cc1)B1c2cc4c(cc2-n2c5ccc(C(C)(C)C)cc5c5c6c(c-3c1c52)C(C)(C)c1ccccc1-6)sc1ccccc14.

What is the InChIKey of 18,44-ditert-butyl-25-(4-tert-butylphenyl)-9,9-dimethyl-21-methylidene-36-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(20),16,18,22,27,29(37),30,32,34,38,41(46),42,44-henicosaene?

The InChIKey is NUZLGZFENKMNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H57BN2S/c1-35-43-29-37(63(5,6)7)23-27-40(43)45-31-48-52(33-44(35)45)68(39-25-21-36(22-26-39)62(2,3)4)66-50-32-46-41-17-14-16-20-54(41)69-55(46)34-53(50)67-51-28-24-38(64(8,9)10)30-47(51)57-56-42-18-13-15-19-49(42)65(11,12)59(56)58(48)60(66)61(57)67/h13-34H,1H2,2-12H3.

What are the key properties of 18,44-ditert-butyl-25-(4-tert-butylphenyl)-9,9-dimethyl-21-methylidene-36-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(20),16,18,22,27,29(37),30,32,34,38,41(46),42,44-henicosaene?

18,44-ditert-butyl-25-(4-tert-butylphenyl)-9,9-dimethyl-21-methylidene-36-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(20),16,18,22,27,29(37),30,32,34,38,41(46),42,44-henicosaene has a molecular weight of 909.06 g/mol, XLogP of 16.63, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 18,44-ditert-butyl-25-(4-tert-butylphenyl)-9,9-dimethyl-21-methylidene-36-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(20),16,18,22,27,29(37),30,32,34,38,41(46),42,44-henicosaene is sourced from PubChem (CID 174118994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).