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

C58H32B2N4S3 — CID 174141316

IUPAC9,47-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
SMILESc1ccc(-c2ccc3c(c2)B2c4sc5c6c4N(c4ccccc4N6c4ccc6c7c4B5c4ccc(-c5ccccc5)cc4N7c4ccccc4S6)c4ccc5c(c42)N3c2ccccc2S5)cc1
InChIInChI=1S/C58H32B2N4S3/c1-3-13-33(14-4-1)35-24-26-39-38(31-35)60-52-45(28-29-49-53(52)61(39)42-19-9-11-21-47(42)65-49)63-41-18-8-7-17-40(41)62-44-27-30-50-54-51(44)59(57-55(62)56(63)58(60)67-57)37-25-23-36(34-15-5-2-6-16-34)32-46(37)64(54)43-20-10-12-22-48(43)66-50/h1-32H
InChIKeyKTPXYXKQHWHDMP-UHFFFAOYSA-N
MW902.75 g/mol
LogP12.49
Rot. Bonds2

About 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

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 (PubChem CID 174141316) has the molecular formula C58H32B2N4S3 and a molecular weight of 902.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9,47-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
PubChem CID174141316
Molecular FormulaC58H32B2N4S3
Molecular Weight902.75 g/mol
Exact Mass902.20
IUPAC Name9,47-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
SMILESc1ccc(-c2ccc3c(c2)B2c4sc5c6c4N(c4ccccc4N6c4ccc6c7c4B5c4ccc(-c5ccccc5)cc4N7c4ccccc4S6)c4ccc5c(c42)N3c2ccccc2S5)cc1
InChIInChI=1S/C58H32B2N4S3/c1-3-13-33(14-4-1)35-24-26-39-38(31-35)60-52-45(28-29-49-53(52)61(39)42-19-9-11-21-47(42)65-49)63-41-18-8-7-17-40(41)62-44-27-30-50-54-51(44)59(57-55(62)56(63)58(60)67-57)37-25-23-36(34-15-5-2-6-16-34)32-46(37)64(54)43-20-10-12-22-48(43)66-50/h1-32H
InChIKeyKTPXYXKQHWHDMP-UHFFFAOYSA-N
XLogP12.49
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500902.75
LogP ≤ 512.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
19-phenyl-22-(3-phenylphenyl)-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene
CID 174275780
29-methyl-N,N,9,13,32,35-hexakis-phenyl-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-heptadecaen-16-amine
CID 174140627
CID 162739401
CID 162739401
13,32-bis(4-tert-butylphenyl)-29-methyl-N,N,10,36-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-heptadecaen-16-amine
CID 174140646
17-phenyl-7,27-dithia-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene
CID 123566571
2,19,25,27,47,50-hexakis-phenyl-56-thia-2,7,14,19,25,32,43,50-octaza-35,40-diboraheptadecacyclo[41.11.1.120,24.136,39.03,42.06,41.07,38.08,13.014,37.015,34.018,33.026,31.030,35.040,45.044,49.051,55.032,57]heptapentaconta-1(55),3(42),4,6(41),8,10,12,15(34),16,18(33),20(57),21,23,26,28,30,36,38,44(49),45,47,51,53-tricosaene
CID 174141351
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
24,41-dimethyl-63-thia-17,24,29,36,41,48-hexaza-1,6-diboraheptadecacyclo[38.18.2.225,28.12,5.03,36.04,29.06,27.07,16.09,14.017,26.018,23.030,35.037,59.042,47.048,60.049,58.051,56]trihexaconta-2,4,7,9,11,13,15,18,20,22,25,27,30,32,34,37(59),38,40(60),42,44,46,49,51,53,55,57,61-heptacosaene
CID 174141318
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
11,19-diphenyl-40-[2,4,6-tri(propan-2-yl)phenyl]-47-thia-1,15,29-triaza-8,22,36,40-tetraborapentadecacyclo[34.14.6.02,7.08,52.09,14.015,53.016,21.022,54.023,28.029,55.030,35.037,50.039,48.041,46.051,56]hexapentaconta-2,4,6,9(14),10,12,16(21),17,19,23,25,27,30,32,34,37,39(48),41,43,45,49,51,53,55-tetracosaene
CID 163663363
22-[6-(1-benzofuran-2-yl)naphthalen-2-yl]-18-phenyl-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene
CID 163799937

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2ccc3c(c2)B2c4sc5c6c4N(c4ccccc4N6c4ccc6c7c4B5c4ccc(-c5ccccc5)cc4N7c4ccccc4S6)c4ccc5c(c42)N3c2ccccc2S5)cc1.
What is the InChIKey of 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?
The InChIKey is KTPXYXKQHWHDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H32B2N4S3/c1-3-13-33(14-4-1)35-24-26-39-38(31-35)60-52-45(28-29-49-53(52)61(39)42-19-9-11-21-47(42)65-49)63-41-18-8-7-17-40(41)62-44-27-30-50-54-51(44)59(57-55(62)56(63)58(60)67-57)37-25-23-36(34-15-5-2-6-16-34)32-46(37)64(54)43-20-10-12-22-48(43)66-50/h1-32H.
What are the key properties of 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?
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 has a molecular weight of 902.75 g/mol, XLogP of 12.49, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174141316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).