46-(4-tert-butylphenyl)-11,25,36-trithia-15,46-diaza-1-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,48.016,28.018,26.019,24.032,47.033,45.035,43.037,42]octatetraconta-2,4(12),5,7,9,13,16(28),17,19,21,23,26,29(48),30,32(47),33(45),34,37,39,41,43-henicosaene

C52H33BN2S3 — CID 174123544

About 46-(4-tert-butylphenyl)-11,25,36-trithia-15,46-diaza-1-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,48.016,28.018,26.019,24.032,47.033,45.035,43.037,42]octatetraconta-2,4(12),5,7,9,13,16(28),17,19,21,23,26,29(48),30,32(47),33(45),34,37,39,41,43-henicosaene

46-(4-tert-butylphenyl)-11,25,36-trithia-15,46-diaza-1-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,48.016,28.018,26.019,24.032,47.033,45.035,43.037,42]octatetraconta-2,4(12),5,7,9,13,16(28),17,19,21,23,26,29(48),30,32(47),33(45),34,37,39,41,43-henicosaene (PubChem CID 174123544) has the molecular formula C52H33BN2S3 and a molecular weight of 792.86 g/mol. Its IUPAC name is 46-(4-tert-butylphenyl)-11,25,36-trithia-15,46-diaza-1-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,48.016,28.018,26.019,24.032,47.033,45.035,43.037,42]octatetraconta-2,4(12),5,7,9,13,16(28),17,19,21,23,26,29(48),30,32(47),33(45),34,37,39,41,43-henicosaene.

Molecular Properties

• Compound Name: 46-(4-tert-butylphenyl)-11,25,36-trithia-15,46-diaza-1-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,48.016,28.018,26.019,24.032,47.033,45.035,43.037,42]octatetraconta-2,4(12),5,7,9,13,16(28),17,19,21,23,26,29(48),30,32(47),33(45),34,37,39,41,43-henicosaene
• PubChem CID: 174123544
• Molecular Formula: C52H33BN2S3
• Molecular Weight: 792.86 g/mol
• Exact Mass: 792.19
• IUPAC Name: 46-(4-tert-butylphenyl)-11,25,36-trithia-15,46-diaza-1-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,48.016,28.018,26.019,24.032,47.033,45.035,43.037,42]octatetraconta-2,4(12),5,7,9,13,16(28),17,19,21,23,26,29(48),30,32(47),33(45),34,37,39,41,43-henicosaene
• SMILES: CC(C)(C)c1ccc(N2B3c4cc5c(cc4-n4c6cc7c(cc6c6ccc(c3c64)-c3cc4sc6ccccc6c4cc32)sc2ccccc27)sc2ccccc25)cc1
• InChI: InChI=1S/C52H33BN2S3/c1-52(2,3)28-16-18-29(19-17-28)55-42-24-39-32-12-6-9-15-46(32)56-47(39)25-35(42)33-20-21-34-36-26-48-38(31-11-5-8-14-45(31)57-48)23-41(36)54-43-27-49-37(30-10-4-7-13-44(30)58-49)22-40(43)53(55)50(33)51(34)54/h4-27H,1-3H3
• InChIKey: ZPPGJJZITNSQRJ-UHFFFAOYSA-N
• XLogP: 14.42
• TPSA: 8.17 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.86
LogP ≤ 5	14.42
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 46-(4-tert-butylphenyl)-11,25,36-trithia-15,46-diaza-1-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,48.016,28.018,26.019,24.032,47.033,45.035,43.037,42]octatetraconta-2,4(12),5,7,9,13,16(28),17,19,21,23,26,29(48),30,32(47),33(45),34,37,39,41,43-henicosaene?

The IUPAC name of 46-(4-tert-butylphenyl)-11,25,36-trithia-15,46-diaza-1-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,48.016,28.018,26.019,24.032,47.033,45.035,43.037,42]octatetraconta-2,4(12),5,7,9,13,16(28),17,19,21,23,26,29(48),30,32(47),33(45),34,37,39,41,43-henicosaene (CID 174123544) is 46-(4-tert-butylphenyl)-11,25,36-trithia-15,46-diaza-1-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,48.016,28.018,26.019,24.032,47.033,45.035,43.037,42]octatetraconta-2,4(12),5,7,9,13,16(28),17,19,21,23,26,29(48),30,32(47),33(45),34,37,39,41,43-henicosaene.

What is the SMILES notation for 46-(4-tert-butylphenyl)-11,25,36-trithia-15,46-diaza-1-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,48.016,28.018,26.019,24.032,47.033,45.035,43.037,42]octatetraconta-2,4(12),5,7,9,13,16(28),17,19,21,23,26,29(48),30,32(47),33(45),34,37,39,41,43-henicosaene?

The canonical SMILES for 46-(4-tert-butylphenyl)-11,25,36-trithia-15,46-diaza-1-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,48.016,28.018,26.019,24.032,47.033,45.035,43.037,42]octatetraconta-2,4(12),5,7,9,13,16(28),17,19,21,23,26,29(48),30,32(47),33(45),34,37,39,41,43-henicosaene is CC(C)(C)c1ccc(N2B3c4cc5c(cc4-n4c6cc7c(cc6c6ccc(c3c64)-c3cc4sc6ccccc6c4cc32)sc2ccccc27)sc2ccccc25)cc1.

What is the InChIKey of 46-(4-tert-butylphenyl)-11,25,36-trithia-15,46-diaza-1-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,48.016,28.018,26.019,24.032,47.033,45.035,43.037,42]octatetraconta-2,4(12),5,7,9,13,16(28),17,19,21,23,26,29(48),30,32(47),33(45),34,37,39,41,43-henicosaene?

The InChIKey is ZPPGJJZITNSQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H33BN2S3/c1-52(2,3)28-16-18-29(19-17-28)55-42-24-39-32-12-6-9-15-46(32)56-47(39)25-35(42)33-20-21-34-36-26-48-38(31-11-5-8-14-45(31)57-48)23-41(36)54-43-27-49-37(30-10-4-7-13-44(30)58-49)22-40(43)53(55)50(33)51(34)54/h4-27H,1-3H3.

What are the key properties of 46-(4-tert-butylphenyl)-11,25,36-trithia-15,46-diaza-1-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,48.016,28.018,26.019,24.032,47.033,45.035,43.037,42]octatetraconta-2,4(12),5,7,9,13,16(28),17,19,21,23,26,29(48),30,32(47),33(45),34,37,39,41,43-henicosaene?

46-(4-tert-butylphenyl)-11,25,36-trithia-15,46-diaza-1-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,48.016,28.018,26.019,24.032,47.033,45.035,43.037,42]octatetraconta-2,4(12),5,7,9,13,16(28),17,19,21,23,26,29(48),30,32(47),33(45),34,37,39,41,43-henicosaene has a molecular weight of 792.86 g/mol, XLogP of 14.42, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 46-(4-tert-butylphenyl)-11,25,36-trithia-15,46-diaza-1-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,48.016,28.018,26.019,24.032,47.033,45.035,43.037,42]octatetraconta-2,4(12),5,7,9,13,16(28),17,19,21,23,26,29(48),30,32(47),33(45),34,37,39,41,43-henicosaene is sourced from PubChem (CID 174123544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).