9,47-diphenyl-55-selena-13,20,25,32,37,44-hexaza-1,6-diborapentadecacyclo[34.14.2.221,24.12,5.03,32.04,25.06,23.07,12.013,22.014,19.026,31.033,51.038,43.044,52.045,50]pentapentaconta-2,4,7(12),8,10,14,16,18,21,23,26,28,30,33(51),34,36(52),38,40,42,45(50),46,48,53-tricosaene

C58H34B2N6Se — CID 169298397

IUPAC9,47-diphenyl-55-selena-13,20,25,32,37,44-hexaza-1,6-diborapentadecacyclo[34.14.2.221,24.12,5.03,32.04,25.06,23.07,12.013,22.014,19.026,31.033,51.038,43.044,52.045,50]pentapentaconta-2,4,7(12),8,10,14,16,18,21,23,26,28,30,33(51),34,36(52),38,40,42,45(50),46,48,53-tricosaene
SMILESc1ccc(-c2ccc3c(c2)B2c4[se]c5c6c4N(c4ccccc4N6c4ccc6c7c4B5c4ccc(-c5ccccc5)cc4N7c4ccccc4N6)c4ccc5c(c42)N3c2ccccc2N5)cc1
InChIInChI=1S/C58H34B2N6Se/c1-3-13-33(14-4-1)35-24-28-43-38(31-35)60-52-49(30-26-41-53(52)63(43)44-19-9-7-17-39(44)61-41)66-47-22-12-11-21-46(47)65-48-29-27-42-54-51(48)59(57-55(65)56(66)58(60)67-57)37-25-23-36(34-15-5-2-6-16-34)32-50(37)64(54)45-20-10-8-18-40(45)62-42/h1-32,61-62H
InChIKeyITNPWQJPQMJSRE-UHFFFAOYSA-N
MW915.54 g/mol
LogP10.67
Rot. Bonds2

About 9,47-diphenyl-55-selena-13,20,25,32,37,44-hexaza-1,6-diborapentadecacyclo[34.14.2.221,24.12,5.03,32.04,25.06,23.07,12.013,22.014,19.026,31.033,51.038,43.044,52.045,50]pentapentaconta-2,4,7(12),8,10,14,16,18,21,23,26,28,30,33(51),34,36(52),38,40,42,45(50),46,48,53-tricosaene

9,47-diphenyl-55-selena-13,20,25,32,37,44-hexaza-1,6-diborapentadecacyclo[34.14.2.221,24.12,5.03,32.04,25.06,23.07,12.013,22.014,19.026,31.033,51.038,43.044,52.045,50]pentapentaconta-2,4,7(12),8,10,14,16,18,21,23,26,28,30,33(51),34,36(52),38,40,42,45(50),46,48,53-tricosaene (PubChem CID 169298397) has the molecular formula C58H34B2N6Se and a molecular weight of 915.54 g/mol. Its IUPAC name is 9,47-diphenyl-55-selena-13,20,25,32,37,44-hexaza-1,6-diborapentadecacyclo[34.14.2.221,24.12,5.03,32.04,25.06,23.07,12.013,22.014,19.026,31.033,51.038,43.044,52.045,50]pentapentaconta-2,4,7(12),8,10,14,16,18,21,23,26,28,30,33(51),34,36(52),38,40,42,45(50),46,48,53-tricosaene.

Molecular Properties

Compound Name9,47-diphenyl-55-selena-13,20,25,32,37,44-hexaza-1,6-diborapentadecacyclo[34.14.2.221,24.12,5.03,32.04,25.06,23.07,12.013,22.014,19.026,31.033,51.038,43.044,52.045,50]pentapentaconta-2,4,7(12),8,10,14,16,18,21,23,26,28,30,33(51),34,36(52),38,40,42,45(50),46,48,53-tricosaene
PubChem CID169298397
Molecular FormulaC58H34B2N6Se
Molecular Weight915.54 g/mol
Exact Mass916.22
IUPAC Name9,47-diphenyl-55-selena-13,20,25,32,37,44-hexaza-1,6-diborapentadecacyclo[34.14.2.221,24.12,5.03,32.04,25.06,23.07,12.013,22.014,19.026,31.033,51.038,43.044,52.045,50]pentapentaconta-2,4,7(12),8,10,14,16,18,21,23,26,28,30,33(51),34,36(52),38,40,42,45(50),46,48,53-tricosaene
SMILESc1ccc(-c2ccc3c(c2)B2c4[se]c5c6c4N(c4ccccc4N6c4ccc6c7c4B5c4ccc(-c5ccccc5)cc4N7c4ccccc4N6)c4ccc5c(c42)N3c2ccccc2N5)cc1
InChIInChI=1S/C58H34B2N6Se/c1-3-13-33(14-4-1)35-24-28-43-38(31-35)60-52-49(30-26-41-53(52)63(43)44-19-9-7-17-39(44)61-41)66-47-22-12-11-21-46(47)65-48-29-27-42-54-51(48)59(57-55(65)56(66)58(60)67-57)37-25-23-36(34-15-5-2-6-16-34)32-50(37)64(54)45-20-10-8-18-40(45)62-42/h1-32,61-62H
InChIKeyITNPWQJPQMJSRE-UHFFFAOYSA-N
XLogP10.67
TPSA37.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.54
LogP ≤ 510.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 9,47-diphenyl-55-selena-13,20,25,32,37,44-hexaza-1,6-diborapentadecacyclo[34.14.2.221,24.12,5.03,32.04,25.06,23.07,12.013,22.014,19.026,31.033,51.038,43.044,52.045,50]pentapentaconta-2,4,7(12),8,10,14,16,18,21,23,26,28,30,33(51),34,36(52),38,40,42,45(50),46,48,53-tricosaene with MolForge

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Related Compounds

13,16,29,32-tetraphenyl-41-selena-13,19,26,32-tetraza-1,6-diboraundecacyclo[25.11.1.12,5.16,14.03,26.04,19.07,12.020,25.031,39.033,38.018,40]hentetraconta-2,4,7,9,11,14(40),15,17,20,22,24,27,29,31(39),33,35,37-heptadecaene
CID 169298450
9,13,32,35-tetraphenyl-41-thia-13,19,26,32-tetraza-1,6-diboraundecacyclo[25.11.1.12,5.16,14.03,26.04,19.07,12.020,25.031,39.033,38.018,40]hentetraconta-2,4,7(12),8,10,14(40),15,17,20,22,24,27,29,31(39),33(38),34,36-heptadecaene
CID 162739406
9,47-diphenyl-20,37,55-trithia-13,25,32,44-tetraza-1,6-diborapentadecacyclo[34.14.2.221,24.12,5.03,32.04,25.06,23.07,12.013,22.014,19.026,31.033,51.038,43.044,52.045,50]pentapentaconta-2,4,7(12),8,10,14,16,18,21,23,26,28,30,33(51),34,36(52),38,40,42,45(50),46,48,53-tricosaene
CID 174141316
13,32-diphenyl-41-selena-13,19,26,32-tetraza-1,6-diboraundecacyclo[25.11.1.12,5.16,14.03,26.04,19.07,12.020,25.031,39.033,38.018,40]hentetraconta-2,4,7,9,11,14(40),15,17,20,22,24,27,29,31(39),33,35,37-heptadecaene
CID 169298438
9,27-bis(3,5-diphenylphenyl)-5,17,19,30-tetraphenyl-18-selena-9,15,21,27-tetraza-2,34-diboraundecacyclo[19.16.2.12,10.122,26.03,8.015,38.016,20.028,33.035,39.014,41.034,40]hentetraconta-1(38),3(8),4,6,10(41),11,13,16,19,22,24,26(40),28(33),29,31,35(39),36-heptadecaene
CID 169298509
4,11,17-triphenyl-8,14-bis(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 167381179
4,11,17-triphenyl-14-(2-phenylphenyl)-8-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 167381304
4,8-diphenyl-14-(4-phenylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene
CID 169068729
17,19-dimethyl-5,9,27,30-tetraphenyl-18-thia-9,15,21,27-tetraza-2,34-diboraundecacyclo[19.16.2.12,10.122,26.03,8.015,38.016,20.028,33.035,39.014,41.034,40]hentetraconta-1(38),3(8),4,6,10(41),11,13,16,19,22,24,26(40),28(33),29,31,35(39),36-heptadecaene
CID 169298400
9,25,27,42-tetraphenyl-26-selena-5,12,18,23,29,34,40,47-octaza-2,50-diboraheptadecacyclo[27.24.2.15,13.135,39.02,7.03,22.04,19.06,11.023,54.024,28.030,49.033,48.041,46.045,50.051,55.017,57.047,56]heptapentaconta-1(54),3(22),4(19),6(11),7,9,13,15,17(57),20,24,27,30(49),31,33(48),35(56),36,38,41,43,45,51(55),52-tricosaene
CID 169298495
4,11,17-triphenyl-14-(2-phenylphenyl)-8-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 167381220
14,14-dimethyl-4-phenyl-8-(4-phenylphenyl)-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 176602146

Frequently Asked Questions

What is the IUPAC name of 9,47-diphenyl-55-selena-13,20,25,32,37,44-hexaza-1,6-diborapentadecacyclo[34.14.2.221,24.12,5.03,32.04,25.06,23.07,12.013,22.014,19.026,31.033,51.038,43.044,52.045,50]pentapentaconta-2,4,7(12),8,10,14,16,18,21,23,26,28,30,33(51),34,36(52),38,40,42,45(50),46,48,53-tricosaene?
The IUPAC name of 9,47-diphenyl-55-selena-13,20,25,32,37,44-hexaza-1,6-diborapentadecacyclo[34.14.2.221,24.12,5.03,32.04,25.06,23.07,12.013,22.014,19.026,31.033,51.038,43.044,52.045,50]pentapentaconta-2,4,7(12),8,10,14,16,18,21,23,26,28,30,33(51),34,36(52),38,40,42,45(50),46,48,53-tricosaene (CID 169298397) is 9,47-diphenyl-55-selena-13,20,25,32,37,44-hexaza-1,6-diborapentadecacyclo[34.14.2.221,24.12,5.03,32.04,25.06,23.07,12.013,22.014,19.026,31.033,51.038,43.044,52.045,50]pentapentaconta-2,4,7(12),8,10,14,16,18,21,23,26,28,30,33(51),34,36(52),38,40,42,45(50),46,48,53-tricosaene.
What is the SMILES notation for 9,47-diphenyl-55-selena-13,20,25,32,37,44-hexaza-1,6-diborapentadecacyclo[34.14.2.221,24.12,5.03,32.04,25.06,23.07,12.013,22.014,19.026,31.033,51.038,43.044,52.045,50]pentapentaconta-2,4,7(12),8,10,14,16,18,21,23,26,28,30,33(51),34,36(52),38,40,42,45(50),46,48,53-tricosaene?
The canonical SMILES for 9,47-diphenyl-55-selena-13,20,25,32,37,44-hexaza-1,6-diborapentadecacyclo[34.14.2.221,24.12,5.03,32.04,25.06,23.07,12.013,22.014,19.026,31.033,51.038,43.044,52.045,50]pentapentaconta-2,4,7(12),8,10,14,16,18,21,23,26,28,30,33(51),34,36(52),38,40,42,45(50),46,48,53-tricosaene is c1ccc(-c2ccc3c(c2)B2c4[se]c5c6c4N(c4ccccc4N6c4ccc6c7c4B5c4ccc(-c5ccccc5)cc4N7c4ccccc4N6)c4ccc5c(c42)N3c2ccccc2N5)cc1.
What is the InChIKey of 9,47-diphenyl-55-selena-13,20,25,32,37,44-hexaza-1,6-diborapentadecacyclo[34.14.2.221,24.12,5.03,32.04,25.06,23.07,12.013,22.014,19.026,31.033,51.038,43.044,52.045,50]pentapentaconta-2,4,7(12),8,10,14,16,18,21,23,26,28,30,33(51),34,36(52),38,40,42,45(50),46,48,53-tricosaene?
The InChIKey is ITNPWQJPQMJSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H34B2N6Se/c1-3-13-33(14-4-1)35-24-28-43-38(31-35)60-52-49(30-26-41-53(52)63(43)44-19-9-7-17-39(44)61-41)66-47-22-12-11-21-46(47)65-48-29-27-42-54-51(48)59(57-55(65)56(66)58(60)67-57)37-25-23-36(34-15-5-2-6-16-34)32-50(37)64(54)45-20-10-8-18-40(45)62-42/h1-32,61-62H.
What are the key properties of 9,47-diphenyl-55-selena-13,20,25,32,37,44-hexaza-1,6-diborapentadecacyclo[34.14.2.221,24.12,5.03,32.04,25.06,23.07,12.013,22.014,19.026,31.033,51.038,43.044,52.045,50]pentapentaconta-2,4,7(12),8,10,14,16,18,21,23,26,28,30,33(51),34,36(52),38,40,42,45(50),46,48,53-tricosaene?
9,47-diphenyl-55-selena-13,20,25,32,37,44-hexaza-1,6-diborapentadecacyclo[34.14.2.221,24.12,5.03,32.04,25.06,23.07,12.013,22.014,19.026,31.033,51.038,43.044,52.045,50]pentapentaconta-2,4,7(12),8,10,14,16,18,21,23,26,28,30,33(51),34,36(52),38,40,42,45(50),46,48,53-tricosaene has a molecular weight of 915.54 g/mol, XLogP of 10.67, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9,47-diphenyl-55-selena-13,20,25,32,37,44-hexaza-1,6-diborapentadecacyclo[34.14.2.221,24.12,5.03,32.04,25.06,23.07,12.013,22.014,19.026,31.033,51.038,43.044,52.045,50]pentapentaconta-2,4,7(12),8,10,14,16,18,21,23,26,28,30,33(51),34,36(52),38,40,42,45(50),46,48,53-tricosaene is sourced from PubChem (CID 169298397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).