25-(4-tert-butylphenyl)-40,40,43,43-tetramethyl-31-phenyl-9,15,32-trithia-25,30,36-triaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.016,21.027,35.029,33.036,47.037,46.039,44]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,16,18,20,22,27,29(33),30,34,37,39(44),45-nonadecaene

C61H48BN3S3 — CID 174121011

About 25-(4-tert-butylphenyl)-40,40,43,43-tetramethyl-31-phenyl-9,15,32-trithia-25,30,36-triaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.016,21.027,35.029,33.036,47.037,46.039,44]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,16,18,20,22,27,29(33),30,34,37,39(44),45-nonadecaene

25-(4-tert-butylphenyl)-40,40,43,43-tetramethyl-31-phenyl-9,15,32-trithia-25,30,36-triaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.016,21.027,35.029,33.036,47.037,46.039,44]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,16,18,20,22,27,29(33),30,34,37,39(44),45-nonadecaene (PubChem CID 174121011) has the molecular formula C61H48BN3S3 and a molecular weight of 930.09 g/mol. Its IUPAC name is 25-(4-tert-butylphenyl)-40,40,43,43-tetramethyl-31-phenyl-9,15,32-trithia-25,30,36-triaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.016,21.027,35.029,33.036,47.037,46.039,44]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,16,18,20,22,27,29(33),30,34,37,39(44),45-nonadecaene.

Molecular Properties

• Compound Name: 25-(4-tert-butylphenyl)-40,40,43,43-tetramethyl-31-phenyl-9,15,32-trithia-25,30,36-triaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.016,21.027,35.029,33.036,47.037,46.039,44]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,16,18,20,22,27,29(33),30,34,37,39(44),45-nonadecaene
• PubChem CID: 174121011
• Molecular Formula: C61H48BN3S3
• Molecular Weight: 930.09 g/mol
• Exact Mass: 929.31
• IUPAC Name: 25-(4-tert-butylphenyl)-40,40,43,43-tetramethyl-31-phenyl-9,15,32-trithia-25,30,36-triaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.016,21.027,35.029,33.036,47.037,46.039,44]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,16,18,20,22,27,29(33),30,34,37,39(44),45-nonadecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4cc5nc(-c6ccccc6)sc5cc4-n4c5cc6c(cc5c5c7c(sc8ccccc87)c(c3c54)-c3cc4sc5ccccc5c4cc32)C(C)(C)CCC6(C)C)cc1
• InChI: InChI=1S/C61H48BN3S3/c1-59(2,3)34-21-23-35(24-22-34)65-46-28-38-36-17-11-13-19-48(36)66-50(38)29-40(46)54-55-56-52(53-37-18-12-14-20-49(37)67-57(53)54)39-27-41-42(61(6,7)26-25-60(41,4)5)30-45(39)64(56)47-32-51-44(31-43(47)62(55)65)63-58(68-51)33-15-9-8-10-16-33/h8-24,27-32H,25-26H2,1-7H3
• InChIKey: XUZHIUBPGGFDEZ-UHFFFAOYSA-N
• XLogP: 16.68
• TPSA: 21.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	930.09
LogP ≤ 5	16.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 25-(4-tert-butylphenyl)-40,40,43,43-tetramethyl-31-phenyl-9,15,32-trithia-25,30,36-triaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.016,21.027,35.029,33.036,47.037,46.039,44]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,16,18,20,22,27,29(33),30,34,37,39(44),45-nonadecaene?

The IUPAC name of 25-(4-tert-butylphenyl)-40,40,43,43-tetramethyl-31-phenyl-9,15,32-trithia-25,30,36-triaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.016,21.027,35.029,33.036,47.037,46.039,44]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,16,18,20,22,27,29(33),30,34,37,39(44),45-nonadecaene (CID 174121011) is 25-(4-tert-butylphenyl)-40,40,43,43-tetramethyl-31-phenyl-9,15,32-trithia-25,30,36-triaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.016,21.027,35.029,33.036,47.037,46.039,44]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,16,18,20,22,27,29(33),30,34,37,39(44),45-nonadecaene.

What is the SMILES notation for 25-(4-tert-butylphenyl)-40,40,43,43-tetramethyl-31-phenyl-9,15,32-trithia-25,30,36-triaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.016,21.027,35.029,33.036,47.037,46.039,44]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,16,18,20,22,27,29(33),30,34,37,39(44),45-nonadecaene?

The canonical SMILES for 25-(4-tert-butylphenyl)-40,40,43,43-tetramethyl-31-phenyl-9,15,32-trithia-25,30,36-triaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.016,21.027,35.029,33.036,47.037,46.039,44]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,16,18,20,22,27,29(33),30,34,37,39(44),45-nonadecaene is CC(C)(C)c1ccc(N2B3c4cc5nc(-c6ccccc6)sc5cc4-n4c5cc6c(cc5c5c7c(sc8ccccc87)c(c3c54)-c3cc4sc5ccccc5c4cc32)C(C)(C)CCC6(C)C)cc1.

What is the InChIKey of 25-(4-tert-butylphenyl)-40,40,43,43-tetramethyl-31-phenyl-9,15,32-trithia-25,30,36-triaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.016,21.027,35.029,33.036,47.037,46.039,44]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,16,18,20,22,27,29(33),30,34,37,39(44),45-nonadecaene?

The InChIKey is XUZHIUBPGGFDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H48BN3S3/c1-59(2,3)34-21-23-35(24-22-34)65-46-28-38-36-17-11-13-19-48(36)66-50(38)29-40(46)54-55-56-52(53-37-18-12-14-20-49(37)67-57(53)54)39-27-41-42(61(6,7)26-25-60(41,4)5)30-45(39)64(56)47-32-51-44(31-43(47)62(55)65)63-58(68-51)33-15-9-8-10-16-33/h8-24,27-32H,25-26H2,1-7H3.

What are the key properties of 25-(4-tert-butylphenyl)-40,40,43,43-tetramethyl-31-phenyl-9,15,32-trithia-25,30,36-triaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.016,21.027,35.029,33.036,47.037,46.039,44]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,16,18,20,22,27,29(33),30,34,37,39(44),45-nonadecaene?

25-(4-tert-butylphenyl)-40,40,43,43-tetramethyl-31-phenyl-9,15,32-trithia-25,30,36-triaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.016,21.027,35.029,33.036,47.037,46.039,44]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,16,18,20,22,27,29(33),30,34,37,39(44),45-nonadecaene has a molecular weight of 930.09 g/mol, XLogP of 16.68, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 25-(4-tert-butylphenyl)-40,40,43,43-tetramethyl-31-phenyl-9,15,32-trithia-25,30,36-triaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.016,21.027,35.029,33.036,47.037,46.039,44]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,16,18,20,22,27,29(33),30,34,37,39(44),45-nonadecaene is sourced from PubChem (CID 174121011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).