46,51-di(dibenzothiophen-3-yl)-36,42-diaza-54-borapentadecacyclo[34.18.1.137,41.142,49.02,15.03,8.09,14.017,55.018,35.020,33.021,26.027,32.043,48.053,56.054,57]heptapentaconta-1,3,5,7,9,11,13,15,17(55),18(35),19,21,23,25,27,29,31,33,37,39,41(57),43(48),44,46,49(56),50,52-heptacosaene

C78H41BN2S2 — CID 176875421

About 46,51-di(dibenzothiophen-3-yl)-36,42-diaza-54-borapentadecacyclo[34.18.1.137,41.142,49.02,15.03,8.09,14.017,55.018,35.020,33.021,26.027,32.043,48.053,56.054,57]heptapentaconta-1,3,5,7,9,11,13,15,17(55),18(35),19,21,23,25,27,29,31,33,37,39,41(57),43(48),44,46,49(56),50,52-heptacosaene

46,51-di(dibenzothiophen-3-yl)-36,42-diaza-54-borapentadecacyclo[34.18.1.137,41.142,49.02,15.03,8.09,14.017,55.018,35.020,33.021,26.027,32.043,48.053,56.054,57]heptapentaconta-1,3,5,7,9,11,13,15,17(55),18(35),19,21,23,25,27,29,31,33,37,39,41(57),43(48),44,46,49(56),50,52-heptacosaene (PubChem CID 176875421) has the molecular formula C78H41BN2S2 and a molecular weight of 1081.15 g/mol. Its IUPAC name is 46,51-di(dibenzothiophen-3-yl)-36,42-diaza-54-borapentadecacyclo[34.18.1.137,41.142,49.02,15.03,8.09,14.017,55.018,35.020,33.021,26.027,32.043,48.053,56.054,57]heptapentaconta-1,3,5,7,9,11,13,15,17(55),18(35),19,21,23,25,27,29,31,33,37,39,41(57),43(48),44,46,49(56),50,52-heptacosaene.

Molecular Properties

• Compound Name: 46,51-di(dibenzothiophen-3-yl)-36,42-diaza-54-borapentadecacyclo[34.18.1.137,41.142,49.02,15.03,8.09,14.017,55.018,35.020,33.021,26.027,32.043,48.053,56.054,57]heptapentaconta-1,3,5,7,9,11,13,15,17(55),18(35),19,21,23,25,27,29,31,33,37,39,41(57),43(48),44,46,49(56),50,52-heptacosaene
• PubChem CID: 176875421
• Molecular Formula: C78H41BN2S2
• Molecular Weight: 1081.15 g/mol
• Exact Mass: 1080.28
• IUPAC Name: 46,51-di(dibenzothiophen-3-yl)-36,42-diaza-54-borapentadecacyclo[34.18.1.137,41.142,49.02,15.03,8.09,14.017,55.018,35.020,33.021,26.027,32.043,48.053,56.054,57]heptapentaconta-1,3,5,7,9,11,13,15,17(55),18(35),19,21,23,25,27,29,31,33,37,39,41(57),43(48),44,46,49(56),50,52-heptacosaene
• SMILES: c1cc2c3c(c1)-n1c4cc5c6ccccc6c6ccccc6c5cc4c4cc5c6ccccc6c6ccccc6c5c(c41)B3c1cc(-c3ccc4c(c3)sc3ccccc34)cc3c4cc(-c5ccc6c(c5)sc5ccccc56)ccc4n-2c13
• InChI: InChI=1S/C78H41BN2S2/c1-4-18-50-46(14-1)47-15-2-5-19-51(47)59-41-69-61(39-58(50)59)64-40-62-52-20-6-3-16-48(52)49-17-7-8-23-57(49)74(62)76-78(64)81(69)68-25-13-24-67-75(68)79(76)65-36-45(44-29-32-56-54-22-10-12-27-71(54)83-73(56)38-44)35-63-60-34-42(30-33-66(60)80(67)77(63)65)43-28-31-55-53-21-9-11-26-70(53)82-72(55)37-43/h1-41H
• InChIKey: XNAYGLGULVEKIZ-UHFFFAOYSA-N
• XLogP: 20.01
• TPSA: 9.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1081.15
LogP ≤ 5	20.01
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 46,51-di(dibenzothiophen-3-yl)-36,42-diaza-54-borapentadecacyclo[34.18.1.137,41.142,49.02,15.03,8.09,14.017,55.018,35.020,33.021,26.027,32.043,48.053,56.054,57]heptapentaconta-1,3,5,7,9,11,13,15,17(55),18(35),19,21,23,25,27,29,31,33,37,39,41(57),43(48),44,46,49(56),50,52-heptacosaene?

The IUPAC name of 46,51-di(dibenzothiophen-3-yl)-36,42-diaza-54-borapentadecacyclo[34.18.1.137,41.142,49.02,15.03,8.09,14.017,55.018,35.020,33.021,26.027,32.043,48.053,56.054,57]heptapentaconta-1,3,5,7,9,11,13,15,17(55),18(35),19,21,23,25,27,29,31,33,37,39,41(57),43(48),44,46,49(56),50,52-heptacosaene (CID 176875421) is 46,51-di(dibenzothiophen-3-yl)-36,42-diaza-54-borapentadecacyclo[34.18.1.137,41.142,49.02,15.03,8.09,14.017,55.018,35.020,33.021,26.027,32.043,48.053,56.054,57]heptapentaconta-1,3,5,7,9,11,13,15,17(55),18(35),19,21,23,25,27,29,31,33,37,39,41(57),43(48),44,46,49(56),50,52-heptacosaene.

What is the SMILES notation for 46,51-di(dibenzothiophen-3-yl)-36,42-diaza-54-borapentadecacyclo[34.18.1.137,41.142,49.02,15.03,8.09,14.017,55.018,35.020,33.021,26.027,32.043,48.053,56.054,57]heptapentaconta-1,3,5,7,9,11,13,15,17(55),18(35),19,21,23,25,27,29,31,33,37,39,41(57),43(48),44,46,49(56),50,52-heptacosaene?

The canonical SMILES for 46,51-di(dibenzothiophen-3-yl)-36,42-diaza-54-borapentadecacyclo[34.18.1.137,41.142,49.02,15.03,8.09,14.017,55.018,35.020,33.021,26.027,32.043,48.053,56.054,57]heptapentaconta-1,3,5,7,9,11,13,15,17(55),18(35),19,21,23,25,27,29,31,33,37,39,41(57),43(48),44,46,49(56),50,52-heptacosaene is c1cc2c3c(c1)-n1c4cc5c6ccccc6c6ccccc6c5cc4c4cc5c6ccccc6c6ccccc6c5c(c41)B3c1cc(-c3ccc4c(c3)sc3ccccc34)cc3c4cc(-c5ccc6c(c5)sc5ccccc56)ccc4n-2c13.

What is the InChIKey of 46,51-di(dibenzothiophen-3-yl)-36,42-diaza-54-borapentadecacyclo[34.18.1.137,41.142,49.02,15.03,8.09,14.017,55.018,35.020,33.021,26.027,32.043,48.053,56.054,57]heptapentaconta-1,3,5,7,9,11,13,15,17(55),18(35),19,21,23,25,27,29,31,33,37,39,41(57),43(48),44,46,49(56),50,52-heptacosaene?

The InChIKey is XNAYGLGULVEKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H41BN2S2/c1-4-18-50-46(14-1)47-15-2-5-19-51(47)59-41-69-61(39-58(50)59)64-40-62-52-20-6-3-16-48(52)49-17-7-8-23-57(49)74(62)76-78(64)81(69)68-25-13-24-67-75(68)79(76)65-36-45(44-29-32-56-54-22-10-12-27-71(54)83-73(56)38-44)35-63-60-34-42(30-33-66(60)80(67)77(63)65)43-28-31-55-53-21-9-11-26-70(53)82-72(55)37-43/h1-41H.

What are the key properties of 46,51-di(dibenzothiophen-3-yl)-36,42-diaza-54-borapentadecacyclo[34.18.1.137,41.142,49.02,15.03,8.09,14.017,55.018,35.020,33.021,26.027,32.043,48.053,56.054,57]heptapentaconta-1,3,5,7,9,11,13,15,17(55),18(35),19,21,23,25,27,29,31,33,37,39,41(57),43(48),44,46,49(56),50,52-heptacosaene?

46,51-di(dibenzothiophen-3-yl)-36,42-diaza-54-borapentadecacyclo[34.18.1.137,41.142,49.02,15.03,8.09,14.017,55.018,35.020,33.021,26.027,32.043,48.053,56.054,57]heptapentaconta-1,3,5,7,9,11,13,15,17(55),18(35),19,21,23,25,27,29,31,33,37,39,41(57),43(48),44,46,49(56),50,52-heptacosaene has a molecular weight of 1081.15 g/mol, XLogP of 20.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 46,51-di(dibenzothiophen-3-yl)-36,42-diaza-54-borapentadecacyclo[34.18.1.137,41.142,49.02,15.03,8.09,14.017,55.018,35.020,33.021,26.027,32.043,48.053,56.054,57]heptapentaconta-1,3,5,7,9,11,13,15,17(55),18(35),19,21,23,25,27,29,31,33,37,39,41(57),43(48),44,46,49(56),50,52-heptacosaene is sourced from PubChem (CID 176875421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).