33-tert-butyl-26-(4-tert-butylphenyl)-5,5-dimethyl-20-phenyl-19,36-dithia-15,21,26-triaza-25-boradodecacyclo[23.17.2.02,14.04,12.06,11.015,43.016,24.018,22.027,39.029,37.030,35.040,44]tetratetraconta-1(43),2,4(12),6,8,10,13,16,18(22),20,23,27(39),28,30(35),31,33,37,40(44),41-nonadecaene

C60H48BN3S2 — CID 174122124

About 33-tert-butyl-26-(4-tert-butylphenyl)-5,5-dimethyl-20-phenyl-19,36-dithia-15,21,26-triaza-25-boradodecacyclo[23.17.2.02,14.04,12.06,11.015,43.016,24.018,22.027,39.029,37.030,35.040,44]tetratetraconta-1(43),2,4(12),6,8,10,13,16,18(22),20,23,27(39),28,30(35),31,33,37,40(44),41-nonadecaene

33-tert-butyl-26-(4-tert-butylphenyl)-5,5-dimethyl-20-phenyl-19,36-dithia-15,21,26-triaza-25-boradodecacyclo[23.17.2.02,14.04,12.06,11.015,43.016,24.018,22.027,39.029,37.030,35.040,44]tetratetraconta-1(43),2,4(12),6,8,10,13,16,18(22),20,23,27(39),28,30(35),31,33,37,40(44),41-nonadecaene (PubChem CID 174122124) has the molecular formula C60H48BN3S2 and a molecular weight of 886.01 g/mol. Its IUPAC name is 33-tert-butyl-26-(4-tert-butylphenyl)-5,5-dimethyl-20-phenyl-19,36-dithia-15,21,26-triaza-25-boradodecacyclo[23.17.2.02,14.04,12.06,11.015,43.016,24.018,22.027,39.029,37.030,35.040,44]tetratetraconta-1(43),2,4(12),6,8,10,13,16,18(22),20,23,27(39),28,30(35),31,33,37,40(44),41-nonadecaene.

Molecular Properties

• Compound Name: 33-tert-butyl-26-(4-tert-butylphenyl)-5,5-dimethyl-20-phenyl-19,36-dithia-15,21,26-triaza-25-boradodecacyclo[23.17.2.02,14.04,12.06,11.015,43.016,24.018,22.027,39.029,37.030,35.040,44]tetratetraconta-1(43),2,4(12),6,8,10,13,16,18(22),20,23,27(39),28,30(35),31,33,37,40(44),41-nonadecaene
• PubChem CID: 174122124
• Molecular Formula: C60H48BN3S2
• Molecular Weight: 886.01 g/mol
• Exact Mass: 885.34
• IUPAC Name: 33-tert-butyl-26-(4-tert-butylphenyl)-5,5-dimethyl-20-phenyl-19,36-dithia-15,21,26-triaza-25-boradodecacyclo[23.17.2.02,14.04,12.06,11.015,43.016,24.018,22.027,39.029,37.030,35.040,44]tetratetraconta-1(43),2,4(12),6,8,10,13,16,18(22),20,23,27(39),28,30(35),31,33,37,40(44),41-nonadecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4cc5nc(-c6ccccc6)sc5cc4-n4c5cc6c(cc5c5ccc(c3c54)-c3cc4sc5cc(C(C)(C)C)ccc5c4cc32)C(C)(C)c2ccccc2-6)cc1
• InChI: InChI=1S/C60H48BN3S2/c1-58(2,3)34-18-21-36(22-19-34)64-50-29-44-38-23-20-35(59(4,5)6)26-52(38)65-53(44)30-43(50)39-24-25-40-42-27-46-41(37-16-12-13-17-45(37)60(46,7)8)28-49(42)63-51-32-54-48(31-47(51)61(64)55(39)56(40)63)62-57(66-54)33-14-10-9-11-15-33/h9-32H,1-8H3
• InChIKey: XFFSDQXOAJMKHK-UHFFFAOYSA-N
• XLogP: 15.57
• TPSA: 21.06 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	886.01
LogP ≤ 5	15.57
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 33-tert-butyl-26-(4-tert-butylphenyl)-5,5-dimethyl-20-phenyl-19,36-dithia-15,21,26-triaza-25-boradodecacyclo[23.17.2.02,14.04,12.06,11.015,43.016,24.018,22.027,39.029,37.030,35.040,44]tetratetraconta-1(43),2,4(12),6,8,10,13,16,18(22),20,23,27(39),28,30(35),31,33,37,40(44),41-nonadecaene?

The IUPAC name of 33-tert-butyl-26-(4-tert-butylphenyl)-5,5-dimethyl-20-phenyl-19,36-dithia-15,21,26-triaza-25-boradodecacyclo[23.17.2.02,14.04,12.06,11.015,43.016,24.018,22.027,39.029,37.030,35.040,44]tetratetraconta-1(43),2,4(12),6,8,10,13,16,18(22),20,23,27(39),28,30(35),31,33,37,40(44),41-nonadecaene (CID 174122124) is 33-tert-butyl-26-(4-tert-butylphenyl)-5,5-dimethyl-20-phenyl-19,36-dithia-15,21,26-triaza-25-boradodecacyclo[23.17.2.02,14.04,12.06,11.015,43.016,24.018,22.027,39.029,37.030,35.040,44]tetratetraconta-1(43),2,4(12),6,8,10,13,16,18(22),20,23,27(39),28,30(35),31,33,37,40(44),41-nonadecaene.

What is the SMILES notation for 33-tert-butyl-26-(4-tert-butylphenyl)-5,5-dimethyl-20-phenyl-19,36-dithia-15,21,26-triaza-25-boradodecacyclo[23.17.2.02,14.04,12.06,11.015,43.016,24.018,22.027,39.029,37.030,35.040,44]tetratetraconta-1(43),2,4(12),6,8,10,13,16,18(22),20,23,27(39),28,30(35),31,33,37,40(44),41-nonadecaene?

The canonical SMILES for 33-tert-butyl-26-(4-tert-butylphenyl)-5,5-dimethyl-20-phenyl-19,36-dithia-15,21,26-triaza-25-boradodecacyclo[23.17.2.02,14.04,12.06,11.015,43.016,24.018,22.027,39.029,37.030,35.040,44]tetratetraconta-1(43),2,4(12),6,8,10,13,16,18(22),20,23,27(39),28,30(35),31,33,37,40(44),41-nonadecaene is CC(C)(C)c1ccc(N2B3c4cc5nc(-c6ccccc6)sc5cc4-n4c5cc6c(cc5c5ccc(c3c54)-c3cc4sc5cc(C(C)(C)C)ccc5c4cc32)C(C)(C)c2ccccc2-6)cc1.

What is the InChIKey of 33-tert-butyl-26-(4-tert-butylphenyl)-5,5-dimethyl-20-phenyl-19,36-dithia-15,21,26-triaza-25-boradodecacyclo[23.17.2.02,14.04,12.06,11.015,43.016,24.018,22.027,39.029,37.030,35.040,44]tetratetraconta-1(43),2,4(12),6,8,10,13,16,18(22),20,23,27(39),28,30(35),31,33,37,40(44),41-nonadecaene?

The InChIKey is XFFSDQXOAJMKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H48BN3S2/c1-58(2,3)34-18-21-36(22-19-34)64-50-29-44-38-23-20-35(59(4,5)6)26-52(38)65-53(44)30-43(50)39-24-25-40-42-27-46-41(37-16-12-13-17-45(37)60(46,7)8)28-49(42)63-51-32-54-48(31-47(51)61(64)55(39)56(40)63)62-57(66-54)33-14-10-9-11-15-33/h9-32H,1-8H3.

What are the key properties of 33-tert-butyl-26-(4-tert-butylphenyl)-5,5-dimethyl-20-phenyl-19,36-dithia-15,21,26-triaza-25-boradodecacyclo[23.17.2.02,14.04,12.06,11.015,43.016,24.018,22.027,39.029,37.030,35.040,44]tetratetraconta-1(43),2,4(12),6,8,10,13,16,18(22),20,23,27(39),28,30(35),31,33,37,40(44),41-nonadecaene?

33-tert-butyl-26-(4-tert-butylphenyl)-5,5-dimethyl-20-phenyl-19,36-dithia-15,21,26-triaza-25-boradodecacyclo[23.17.2.02,14.04,12.06,11.015,43.016,24.018,22.027,39.029,37.030,35.040,44]tetratetraconta-1(43),2,4(12),6,8,10,13,16,18(22),20,23,27(39),28,30(35),31,33,37,40(44),41-nonadecaene has a molecular weight of 886.01 g/mol, XLogP of 15.57, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 33-tert-butyl-26-(4-tert-butylphenyl)-5,5-dimethyl-20-phenyl-19,36-dithia-15,21,26-triaza-25-boradodecacyclo[23.17.2.02,14.04,12.06,11.015,43.016,24.018,22.027,39.029,37.030,35.040,44]tetratetraconta-1(43),2,4(12),6,8,10,13,16,18(22),20,23,27(39),28,30(35),31,33,37,40(44),41-nonadecaene is sourced from PubChem (CID 174122124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).