5,23-diethyl-11-(4-ethylphenyl)-17-(4-triphenylen-2-ylphenyl)-9,19-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3(8),4,6,12(27),13,15,18(26),20(25),21,23-undecaene

C58H43BN2S2 — CID 171740587

About 5,23-diethyl-11-(4-ethylphenyl)-17-(4-triphenylen-2-ylphenyl)-9,19-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3(8),4,6,12(27),13,15,18(26),20(25),21,23-undecaene

5,23-diethyl-11-(4-ethylphenyl)-17-(4-triphenylen-2-ylphenyl)-9,19-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3(8),4,6,12(27),13,15,18(26),20(25),21,23-undecaene (PubChem CID 171740587) has the molecular formula C58H43BN2S2 and a molecular weight of 842.94 g/mol. Its IUPAC name is 5,23-diethyl-11-(4-ethylphenyl)-17-(4-triphenylen-2-ylphenyl)-9,19-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3(8),4,6,12(27),13,15,18(26),20(25),21,23-undecaene.

Molecular Properties

• Compound Name: 5,23-diethyl-11-(4-ethylphenyl)-17-(4-triphenylen-2-ylphenyl)-9,19-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3(8),4,6,12(27),13,15,18(26),20(25),21,23-undecaene
• PubChem CID: 171740587
• Molecular Formula: C58H43BN2S2
• Molecular Weight: 842.94 g/mol
• Exact Mass: 842.30
• IUPAC Name: 5,23-diethyl-11-(4-ethylphenyl)-17-(4-triphenylen-2-ylphenyl)-9,19-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3(8),4,6,12(27),13,15,18(26),20(25),21,23-undecaene
• SMILES: CCc1ccc(N2c3cccc4c3B(c3c2sc2ccc(CC)cc32)c2c(sc3ccc(CC)cc23)N4c2ccc(-c3ccc4c5ccccc5c5ccccc5c4c3)cc2)cc1
• InChI: InChI=1S/C58H43BN2S2/c1-4-35-18-25-40(26-19-35)60-50-16-11-17-51-56(50)59(54-48-32-36(5-2)20-30-52(48)62-57(54)60)55-49-33-37(6-3)21-31-53(49)63-58(55)61(51)41-27-22-38(23-28-41)39-24-29-46-44-14-8-7-12-42(44)43-13-9-10-15-45(43)47(46)34-39/h7-34H,4-6H2,1-3H3
• InChIKey: GXGPOHCOKIBPAP-UHFFFAOYSA-N
• XLogP: 15.01
• TPSA: 6.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.94
LogP ≤ 5	15.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,23-diethyl-11-(4-ethylphenyl)-17-(4-triphenylen-2-ylphenyl)-9,19-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3(8),4,6,12(27),13,15,18(26),20(25),21,23-undecaene?

The IUPAC name of 5,23-diethyl-11-(4-ethylphenyl)-17-(4-triphenylen-2-ylphenyl)-9,19-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3(8),4,6,12(27),13,15,18(26),20(25),21,23-undecaene (CID 171740587) is 5,23-diethyl-11-(4-ethylphenyl)-17-(4-triphenylen-2-ylphenyl)-9,19-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3(8),4,6,12(27),13,15,18(26),20(25),21,23-undecaene.

What is the SMILES notation for 5,23-diethyl-11-(4-ethylphenyl)-17-(4-triphenylen-2-ylphenyl)-9,19-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3(8),4,6,12(27),13,15,18(26),20(25),21,23-undecaene?

The canonical SMILES for 5,23-diethyl-11-(4-ethylphenyl)-17-(4-triphenylen-2-ylphenyl)-9,19-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3(8),4,6,12(27),13,15,18(26),20(25),21,23-undecaene is CCc1ccc(N2c3cccc4c3B(c3c2sc2ccc(CC)cc32)c2c(sc3ccc(CC)cc23)N4c2ccc(-c3ccc4c5ccccc5c5ccccc5c4c3)cc2)cc1.

What is the InChIKey of 5,23-diethyl-11-(4-ethylphenyl)-17-(4-triphenylen-2-ylphenyl)-9,19-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3(8),4,6,12(27),13,15,18(26),20(25),21,23-undecaene?

The InChIKey is GXGPOHCOKIBPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H43BN2S2/c1-4-35-18-25-40(26-19-35)60-50-16-11-17-51-56(50)59(54-48-32-36(5-2)20-30-52(48)62-57(54)60)55-49-33-37(6-3)21-31-53(49)63-58(55)61(51)41-27-22-38(23-28-41)39-24-29-46-44-14-8-7-12-42(44)43-13-9-10-15-45(43)47(46)34-39/h7-34H,4-6H2,1-3H3.

What are the key properties of 5,23-diethyl-11-(4-ethylphenyl)-17-(4-triphenylen-2-ylphenyl)-9,19-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3(8),4,6,12(27),13,15,18(26),20(25),21,23-undecaene?

5,23-diethyl-11-(4-ethylphenyl)-17-(4-triphenylen-2-ylphenyl)-9,19-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3(8),4,6,12(27),13,15,18(26),20(25),21,23-undecaene has a molecular weight of 842.94 g/mol, XLogP of 15.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5,23-diethyl-11-(4-ethylphenyl)-17-(4-triphenylen-2-ylphenyl)-9,19-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3(8),4,6,12(27),13,15,18(26),20(25),21,23-undecaene is sourced from PubChem (CID 171740587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).