15,24,28,32,36,45-hexakis-phenyl-7,53-diselena-15,24,28,32,36,45-hexaza-1,5-diborapentadecacyclo[31.21.1.15,16.02,31.04,29.06,14.08,13.017,25.018,23.035,43.037,42.044,55.046,54.047,52.027,56]hexapentaconta-2(31),3,6(14),8,10,12,16,18,20,22,25,27(56),29,33(55),34,37,39,41,43,46(54),47,49,51-tricosaene

C82H50B2N6Se2 — CID 164791826

IUPAC15,24,28,32,36,45-hexakis-phenyl-7,53-diselena-15,24,28,32,36,45-hexaza-1,5-diborapentadecacyclo[31.21.1.15,16.02,31.04,29.06,14.08,13.017,25.018,23.035,43.037,42.044,55.046,54.047,52.027,56]hexapentaconta-2(31),3,6(14),8,10,12,16,18,20,22,25,27(56),29,33(55),34,37,39,41,43,46(54),47,49,51-tricosaene
SMILESc1ccc(N2c3cc4c(cc3B3c5[se]c6ccccc6c5N(c5ccccc5)c5c3c2cc2c5c3ccccc3n2-c2ccccc2)B2c3[se]c5ccccc5c3N(c3ccccc3)c3c2c(cc2c3c3ccccc3n2-c2ccccc2)N4c2ccccc2)cc1
InChIInChI=1S/C82H50B2N6Se2/c1-7-27-51(28-8-1)85-63-43-23-19-39-57(63)73-67(85)49-69-75-79(73)89(55-35-15-5-16-36-55)77-59-41-21-25-45-71(59)91-81(77)83(75)61-47-62-66(48-65(61)87(69)53-31-11-3-12-32-53)88(54-33-13-4-14-34-54)70-50-68-74(58-40-20-24-44-64(58)86(68)52-29-9-2-10-30-52)80-76(70)84(62)82-78(60-42-22-26-46-72(60)92-82)90(80)56-37-17-6-18-38-56/h1-50H
InChIKeyWADDYTHVFNIYPI-UHFFFAOYSA-N
MW1298.89 g/mol
LogP16.47
Rot. Bonds6

About 15,24,28,32,36,45-hexakis-phenyl-7,53-diselena-15,24,28,32,36,45-hexaza-1,5-diborapentadecacyclo[31.21.1.15,16.02,31.04,29.06,14.08,13.017,25.018,23.035,43.037,42.044,55.046,54.047,52.027,56]hexapentaconta-2(31),3,6(14),8,10,12,16,18,20,22,25,27(56),29,33(55),34,37,39,41,43,46(54),47,49,51-tricosaene

15,24,28,32,36,45-hexakis-phenyl-7,53-diselena-15,24,28,32,36,45-hexaza-1,5-diborapentadecacyclo[31.21.1.15,16.02,31.04,29.06,14.08,13.017,25.018,23.035,43.037,42.044,55.046,54.047,52.027,56]hexapentaconta-2(31),3,6(14),8,10,12,16,18,20,22,25,27(56),29,33(55),34,37,39,41,43,46(54),47,49,51-tricosaene (PubChem CID 164791826) has the molecular formula C82H50B2N6Se2 and a molecular weight of 1298.89 g/mol. Its IUPAC name is 15,24,28,32,36,45-hexakis-phenyl-7,53-diselena-15,24,28,32,36,45-hexaza-1,5-diborapentadecacyclo[31.21.1.15,16.02,31.04,29.06,14.08,13.017,25.018,23.035,43.037,42.044,55.046,54.047,52.027,56]hexapentaconta-2(31),3,6(14),8,10,12,16,18,20,22,25,27(56),29,33(55),34,37,39,41,43,46(54),47,49,51-tricosaene.

Molecular Properties

Compound Name15,24,28,32,36,45-hexakis-phenyl-7,53-diselena-15,24,28,32,36,45-hexaza-1,5-diborapentadecacyclo[31.21.1.15,16.02,31.04,29.06,14.08,13.017,25.018,23.035,43.037,42.044,55.046,54.047,52.027,56]hexapentaconta-2(31),3,6(14),8,10,12,16,18,20,22,25,27(56),29,33(55),34,37,39,41,43,46(54),47,49,51-tricosaene
PubChem CID164791826
Molecular FormulaC82H50B2N6Se2
Molecular Weight1298.89 g/mol
Exact Mass1300.26
IUPAC Name15,24,28,32,36,45-hexakis-phenyl-7,53-diselena-15,24,28,32,36,45-hexaza-1,5-diborapentadecacyclo[31.21.1.15,16.02,31.04,29.06,14.08,13.017,25.018,23.035,43.037,42.044,55.046,54.047,52.027,56]hexapentaconta-2(31),3,6(14),8,10,12,16,18,20,22,25,27(56),29,33(55),34,37,39,41,43,46(54),47,49,51-tricosaene
SMILESc1ccc(N2c3cc4c(cc3B3c5[se]c6ccccc6c5N(c5ccccc5)c5c3c2cc2c5c3ccccc3n2-c2ccccc2)B2c3[se]c5ccccc5c3N(c3ccccc3)c3c2c(cc2c3c3ccccc3n2-c2ccccc2)N4c2ccccc2)cc1
InChIInChI=1S/C82H50B2N6Se2/c1-7-27-51(28-8-1)85-63-43-23-19-39-57(63)73-67(85)49-69-75-79(73)89(55-35-15-5-16-36-55)77-59-41-21-25-45-71(59)91-81(77)83(75)61-47-62-66(48-65(61)87(69)53-31-11-3-12-32-53)88(54-33-13-4-14-34-54)70-50-68-74(58-40-20-24-44-64(58)86(68)52-29-9-2-10-30-52)80-76(70)84(62)82-78(60-42-22-26-46-72(60)92-82)90(80)56-37-17-6-18-38-56/h1-50H
InChIKeyWADDYTHVFNIYPI-UHFFFAOYSA-N
XLogP16.47
TPSA22.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001298.89
LogP ≤ 516.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 15,24,28,32,36,45-hexakis-phenyl-7,53-diselena-15,24,28,32,36,45-hexaza-1,5-diborapentadecacyclo[31.21.1.15,16.02,31.04,29.06,14.08,13.017,25.018,23.035,43.037,42.044,55.046,54.047,52.027,56]hexapentaconta-2(31),3,6(14),8,10,12,16,18,20,22,25,27(56),29,33(55),34,37,39,41,43,46(54),47,49,51-tricosaene with MolForge

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Related Compounds

21,25,29,38,42-pentakis-phenyl-12-oxa-21,25,29,38,42-pentaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.031,39.032,37.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13,15,17,19,22,24(50),27,30,32,34,36,39,41(49),43,45,47-henicosaene
CID 164760117
15-N,15-N,25-N,25-N,18,22,28-heptakis-phenyl-12-oxa-36-selena-18,22,28-triaza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13,15,17(39),19,23(38),24,26,29(37),30,32,34-hexadecaene-15,25-diamine
CID 164791871
21,29,38,42-tetraphenyl-25-oxa-12-thia-21,29,38,42-tetraza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.031,39.032,37.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13,15,17,19,22,24(50),27,30,32,34,36,39,41(49),43,45,47-henicosaene
CID 164760098
18-N,18-N,28-N,28-N,7,15,21,25,31,39-decakis-phenyl-7,15,21,25,31,39-hexaza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaene-18,28-diamine;18-N,18-N,28-N,28-N,15,21,25,31,39-nonakis-phenyl-7-oxa-15,21,25,31,39-pentaza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2,4(22),6(14),8,10,12,16,18,20(42),23,26(41),27,29,32(40),33,35,37-heptadecaene-18,28-diamine;18-N,18-N,28-N,28-N,15,21,25,31-octakis-phenyl-7-oxa-39-thia-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaene-18,28-diamine;18-N,18-N,28-N,28-N,15,21,25,31-octakis-phenyl-7-thia-39-selena-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaene-18,28-diamine
CID 165065741
18-N,18-N,28-N,28-N,15,21,25,31,39-nonakis-phenyl-7-oxa-15,21,25,31,39-pentaza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2,4(22),6(14),8,10,12,16,18,20(42),23,26(41),27,29,32(40),33,35,37-heptadecaene-18,28-diamine;18-N,18-N,28-N,28-N,15,21,25,31-octakis-phenyl-7,39-diselena-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaene-18,28-diamine;18-N,18-N,28-N,28-N,15,21,25,31-octakis-phenyl-7-oxa-39-thia-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaene-18,28-diamine
CID 165038377
18,28-di(carbazol-9-yl)-15,21,25,31-tetraphenyl-7,39-diselena-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaene;18,28-di(carbazol-9-yl)-15,21,25,31-tetraphenyl-7,39-dithia-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaene;18,28-diphenoxy-15,21,25,31-tetraphenyl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaene;7,7,39,39-tetramethyl-18,28-diphenoxy-15,21,25,31-tetraphenyl-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaene
CID 164949114
25,29,42-triphenyl-12-oxa-21,38-diselena-25,29,42-triaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.031,39.032,37.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13(50),14(22),15,17,19,23,27,30(49),31(39),32,34,36,40,43,45,47-henicosaene
CID 164760124
21,29,38-triphenyl-25-oxa-12,42-dithia-21,29,38-triaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.031,39.032,37.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13,15,17,19,22,24(50),27,30,32,34,36,39,41(49),43,45,47-henicosaene
CID 164760119
26,30,34-triphenyl-20,26,30,34,40-pentaza-1,8-diborapentadecacyclo[33.16.1.18,21.19,13.140,47.02,33.04,31.05,29.07,27.014,19.039,52.041,46.020,55.025,54.051,53]pentapentaconta-2,4(31),5(29),6,9(55),10,12,14,16,18,21(54),22,24,27,32,35,37,39(52),41,43,45,47,49,51(53)-tetracosaene
CID 156621733
23,27-diphenyl-12,23,27,38-tetraza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene
CID 157259046
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
17,29-di(carbazol-9-yl)-14,32-diphenyl-14,20,26,32-tetraza-1,7,39-triboratridecacyclo[23.19.1.12,6.17,15.126,40.127,31.08,13.021,45.033,38.019,48.020,49.039,47.044,46]nonatetraconta-2,4,6(49),8,10,12,15(48),16,18,21(45),22,24,27,29,31(47),33,35,37,40(46),41,43-henicosaene
CID 169037922

Frequently Asked Questions

What is the IUPAC name of 15,24,28,32,36,45-hexakis-phenyl-7,53-diselena-15,24,28,32,36,45-hexaza-1,5-diborapentadecacyclo[31.21.1.15,16.02,31.04,29.06,14.08,13.017,25.018,23.035,43.037,42.044,55.046,54.047,52.027,56]hexapentaconta-2(31),3,6(14),8,10,12,16,18,20,22,25,27(56),29,33(55),34,37,39,41,43,46(54),47,49,51-tricosaene?
The IUPAC name of 15,24,28,32,36,45-hexakis-phenyl-7,53-diselena-15,24,28,32,36,45-hexaza-1,5-diborapentadecacyclo[31.21.1.15,16.02,31.04,29.06,14.08,13.017,25.018,23.035,43.037,42.044,55.046,54.047,52.027,56]hexapentaconta-2(31),3,6(14),8,10,12,16,18,20,22,25,27(56),29,33(55),34,37,39,41,43,46(54),47,49,51-tricosaene (CID 164791826) is 15,24,28,32,36,45-hexakis-phenyl-7,53-diselena-15,24,28,32,36,45-hexaza-1,5-diborapentadecacyclo[31.21.1.15,16.02,31.04,29.06,14.08,13.017,25.018,23.035,43.037,42.044,55.046,54.047,52.027,56]hexapentaconta-2(31),3,6(14),8,10,12,16,18,20,22,25,27(56),29,33(55),34,37,39,41,43,46(54),47,49,51-tricosaene.
What is the SMILES notation for 15,24,28,32,36,45-hexakis-phenyl-7,53-diselena-15,24,28,32,36,45-hexaza-1,5-diborapentadecacyclo[31.21.1.15,16.02,31.04,29.06,14.08,13.017,25.018,23.035,43.037,42.044,55.046,54.047,52.027,56]hexapentaconta-2(31),3,6(14),8,10,12,16,18,20,22,25,27(56),29,33(55),34,37,39,41,43,46(54),47,49,51-tricosaene?
The canonical SMILES for 15,24,28,32,36,45-hexakis-phenyl-7,53-diselena-15,24,28,32,36,45-hexaza-1,5-diborapentadecacyclo[31.21.1.15,16.02,31.04,29.06,14.08,13.017,25.018,23.035,43.037,42.044,55.046,54.047,52.027,56]hexapentaconta-2(31),3,6(14),8,10,12,16,18,20,22,25,27(56),29,33(55),34,37,39,41,43,46(54),47,49,51-tricosaene is c1ccc(N2c3cc4c(cc3B3c5[se]c6ccccc6c5N(c5ccccc5)c5c3c2cc2c5c3ccccc3n2-c2ccccc2)B2c3[se]c5ccccc5c3N(c3ccccc3)c3c2c(cc2c3c3ccccc3n2-c2ccccc2)N4c2ccccc2)cc1.
What is the InChIKey of 15,24,28,32,36,45-hexakis-phenyl-7,53-diselena-15,24,28,32,36,45-hexaza-1,5-diborapentadecacyclo[31.21.1.15,16.02,31.04,29.06,14.08,13.017,25.018,23.035,43.037,42.044,55.046,54.047,52.027,56]hexapentaconta-2(31),3,6(14),8,10,12,16,18,20,22,25,27(56),29,33(55),34,37,39,41,43,46(54),47,49,51-tricosaene?
The InChIKey is WADDYTHVFNIYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H50B2N6Se2/c1-7-27-51(28-8-1)85-63-43-23-19-39-57(63)73-67(85)49-69-75-79(73)89(55-35-15-5-16-36-55)77-59-41-21-25-45-71(59)91-81(77)83(75)61-47-62-66(48-65(61)87(69)53-31-11-3-12-32-53)88(54-33-13-4-14-34-54)70-50-68-74(58-40-20-24-44-64(58)86(68)52-29-9-2-10-30-52)80-76(70)84(62)82-78(60-42-22-26-46-72(60)92-82)90(80)56-37-17-6-18-38-56/h1-50H.
What are the key properties of 15,24,28,32,36,45-hexakis-phenyl-7,53-diselena-15,24,28,32,36,45-hexaza-1,5-diborapentadecacyclo[31.21.1.15,16.02,31.04,29.06,14.08,13.017,25.018,23.035,43.037,42.044,55.046,54.047,52.027,56]hexapentaconta-2(31),3,6(14),8,10,12,16,18,20,22,25,27(56),29,33(55),34,37,39,41,43,46(54),47,49,51-tricosaene?
15,24,28,32,36,45-hexakis-phenyl-7,53-diselena-15,24,28,32,36,45-hexaza-1,5-diborapentadecacyclo[31.21.1.15,16.02,31.04,29.06,14.08,13.017,25.018,23.035,43.037,42.044,55.046,54.047,52.027,56]hexapentaconta-2(31),3,6(14),8,10,12,16,18,20,22,25,27(56),29,33(55),34,37,39,41,43,46(54),47,49,51-tricosaene has a molecular weight of 1298.89 g/mol, XLogP of 16.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 15,24,28,32,36,45-hexakis-phenyl-7,53-diselena-15,24,28,32,36,45-hexaza-1,5-diborapentadecacyclo[31.21.1.15,16.02,31.04,29.06,14.08,13.017,25.018,23.035,43.037,42.044,55.046,54.047,52.027,56]hexapentaconta-2(31),3,6(14),8,10,12,16,18,20,22,25,27(56),29,33(55),34,37,39,41,43,46(54),47,49,51-tricosaene is sourced from PubChem (CID 164791826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).