7,22,34,49-tetraphenyl-3,7,30,34-tetraza-22,49-diborahexadecacyclo[26.26.2.13,17.130,44.02,23.04,16.06,14.08,13.024,56.029,50.031,43.033,41.035,40.051,55.021,58.048,57]octapentaconta-1(54),2(23),4(16),5,8,10,12,14,17,19,21(58),24(56),25,27,29(50),31(43),32,35,37,39,41,44,46,48(57),51(55),52-hexacosaene

C76H44B2N4 — CID 169075639

IUPAC7,22,34,49-tetraphenyl-3,7,30,34-tetraza-22,49-diborahexadecacyclo[26.26.2.13,17.130,44.02,23.04,16.06,14.08,13.024,56.029,50.031,43.033,41.035,40.051,55.021,58.048,57]octapentaconta-1(54),2(23),4(16),5,8,10,12,14,17,19,21(58),24(56),25,27,29(50),31(43),32,35,37,39,41,44,46,48(57),51(55),52-hexacosaene
SMILESc1ccc(B2c3c(c4cccc5c6c(c7cccc3c7c54)-n3c4cc5c(cc4c4cccc(c43)B6c3ccccc3)c3ccccc3n5-c3ccccc3)-n3c4cc5c(cc4c4cccc2c43)c2ccccc2n5-c2ccccc2)cc1
InChIInChI=1S/C76H44B2N4/c1-5-21-45(22-6-1)77-61-37-19-31-51-59-41-57-49-29-13-15-39-63(49)79(47-25-9-3-10-26-47)65(57)43-67(59)81(73(51)61)75-55-35-18-34-54-70(55)69-53(71(75)77)33-17-36-56(69)76-72(54)78(46-23-7-2-8-24-46)62-38-20-32-52-60-42-58-50-30-14-16-40-64(50)80(48-27-11-4-12-28-48)66(58)44-68(60)82(76)74(52)62/h1-44H
InChIKeyDETAXFFUTDCFIY-UHFFFAOYSA-N
MW1034.84 g/mol
LogP14.63
Rot. Bonds4

About 7,22,34,49-tetraphenyl-3,7,30,34-tetraza-22,49-diborahexadecacyclo[26.26.2.13,17.130,44.02,23.04,16.06,14.08,13.024,56.029,50.031,43.033,41.035,40.051,55.021,58.048,57]octapentaconta-1(54),2(23),4(16),5,8,10,12,14,17,19,21(58),24(56),25,27,29(50),31(43),32,35,37,39,41,44,46,48(57),51(55),52-hexacosaene

7,22,34,49-tetraphenyl-3,7,30,34-tetraza-22,49-diborahexadecacyclo[26.26.2.13,17.130,44.02,23.04,16.06,14.08,13.024,56.029,50.031,43.033,41.035,40.051,55.021,58.048,57]octapentaconta-1(54),2(23),4(16),5,8,10,12,14,17,19,21(58),24(56),25,27,29(50),31(43),32,35,37,39,41,44,46,48(57),51(55),52-hexacosaene (PubChem CID 169075639) has the molecular formula C76H44B2N4 and a molecular weight of 1034.84 g/mol. Its IUPAC name is 7,22,34,49-tetraphenyl-3,7,30,34-tetraza-22,49-diborahexadecacyclo[26.26.2.13,17.130,44.02,23.04,16.06,14.08,13.024,56.029,50.031,43.033,41.035,40.051,55.021,58.048,57]octapentaconta-1(54),2(23),4(16),5,8,10,12,14,17,19,21(58),24(56),25,27,29(50),31(43),32,35,37,39,41,44,46,48(57),51(55),52-hexacosaene.

Molecular Properties

Compound Name7,22,34,49-tetraphenyl-3,7,30,34-tetraza-22,49-diborahexadecacyclo[26.26.2.13,17.130,44.02,23.04,16.06,14.08,13.024,56.029,50.031,43.033,41.035,40.051,55.021,58.048,57]octapentaconta-1(54),2(23),4(16),5,8,10,12,14,17,19,21(58),24(56),25,27,29(50),31(43),32,35,37,39,41,44,46,48(57),51(55),52-hexacosaene
PubChem CID169075639
Molecular FormulaC76H44B2N4
Molecular Weight1034.84 g/mol
Exact Mass1034.38
IUPAC Name7,22,34,49-tetraphenyl-3,7,30,34-tetraza-22,49-diborahexadecacyclo[26.26.2.13,17.130,44.02,23.04,16.06,14.08,13.024,56.029,50.031,43.033,41.035,40.051,55.021,58.048,57]octapentaconta-1(54),2(23),4(16),5,8,10,12,14,17,19,21(58),24(56),25,27,29(50),31(43),32,35,37,39,41,44,46,48(57),51(55),52-hexacosaene
SMILESc1ccc(B2c3c(c4cccc5c6c(c7cccc3c7c54)-n3c4cc5c(cc4c4cccc(c43)B6c3ccccc3)c3ccccc3n5-c3ccccc3)-n3c4cc5c(cc4c4cccc2c43)c2ccccc2n5-c2ccccc2)cc1
InChIInChI=1S/C76H44B2N4/c1-5-21-45(22-6-1)77-61-37-19-31-51-59-41-57-49-29-13-15-39-63(49)79(47-25-9-3-10-26-47)65(57)43-67(59)81(73(51)61)75-55-35-18-34-54-70(55)69-53(71(75)77)33-17-36-56(69)76-72(54)78(46-23-7-2-8-24-46)62-38-20-32-52-60-42-58-50-30-14-16-40-64(50)80(48-27-11-4-12-28-48)66(58)44-68(60)82(76)74(52)62/h1-44H
InChIKeyDETAXFFUTDCFIY-UHFFFAOYSA-N
XLogP14.63
TPSA19.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001034.84
LogP ≤ 514.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7,22,34,49-tetraphenyl-3,7,30,34-tetraza-22,49-diborahexadecacyclo[26.26.2.13,17.130,44.02,23.04,16.06,14.08,13.024,56.029,50.031,43.033,41.035,40.051,55.021,58.048,57]octapentaconta-1(54),2(23),4(16),5,8,10,12,14,17,19,21(58),24(56),25,27,29(50),31(43),32,35,37,39,41,44,46,48(57),51(55),52-hexacosaene with MolForge

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Related Compounds

25-phenyl-2,21,25-triaza-14-boraundecacyclo[19.16.2.12,9.03,8.014,38.015,20.022,34.024,32.026,31.035,39.013,40]tetraconta-1(38),3,5,7,9,11,13(40),15,17,19,22(34),23,26,28,30,32,35(39),36-octadecaene
CID 177271863
15,23-diphenyl-3,35-diaza-15,23-diboradodecacyclo[19.19.2.13,10.124,28.02,16.04,9.018,41.022,36.029,34.038,42.014,44.035,43]tetratetraconta-1,4,6,8,10,12,14(44),16,18(41),19,21(42),22(36),24(43),25,27,29,31,33,37,39-icosaene
CID 163981255
18,21-diphenyl-1,6-diaza-18,21-diboranonacyclo[20.10.1.16,13.02,20.05,19.07,12.026,33.027,32.017,34]tetratriaconta-2(20),3,5(19),7,9,11,13,15,17(34),22(33),23,25,27,29,31-pentadecaene
CID 162376847
7,14,34-triphenyl-22,34-diaza-7,14-diboradecacyclo[18.15.2.122,29.05,36.06,15.08,13.016,37.021,35.023,28.033,38]octatriaconta-1,3,5(36),6(15),8,10,12,16(37),17,19,21(35),23,25,27,29(38),30,32-heptadecaene
CID 169075637
17-carbazol-9-yl-13-phenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14(19),15,17-nonaene
CID 149260204
3,10,18,25-tetraphenyl-3,10,18-triaza-25-boraoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2(11),4,6,8,12(32),13,15,17(26),19,21,23,27(31),28-tetradecaene
CID 169075627
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
23,37-di(carbazol-9-yl)-30-phenyl-26,34-dithia-20,30,40-triaza-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 156621739
6,25-diphenyl-2,6,21,25-tetrazaundecacyclo[19.17.1.12,16.03,15.05,13.07,12.022,34.024,32.026,31.035,39.020,40]tetraconta-1(38),3(15),4,7,9,11,13,16(40),17,19,22(34),23,26,28,30,32,35(39),36-octadecaene
CID 162500970
38-[3,6-bis(2-phenylpropan-2-yl)carbazol-9-yl]-3,27-diaza-15-boratetradecacyclo[34.10.2.12,15.13,10.116,20.04,9.021,26.029,47.030,35.040,48.041,46.014,51.027,49.028,50]henpentaconta-1(47),2(50),4,6,8,10,12,14(51),16(49),17,19,21,23,25,28,30,32,34,36,38,40(48),41,43,45-tetracosaene
CID 174095617
28-carbazol-9-yl-25,31-diaza-1-boratridecacyclo[28.24.1.12,6.131,50.07,12.013,18.019,24.026,55.032,37.038,43.044,49.025,57.054,56]heptapentaconta-2(57),3,5,7,9,11,13,15,17,19,21,23,26,28,30(55),32,34,36,38,40,42,44,46,48,50,52,54(56)-heptacosaene
CID 172522305
15,35-diphenyl-3,15-diaza-23,35-diboradodecacyclo[19.19.2.13,10.123,30.02,16.04,9.017,42.022,36.024,29.037,41.014,44.034,43]tetratetraconta-1(40),2(16),4,6,8,10(44),11,13,17,19,21(42),22(36),24,26,28,30,32,34(43),37(41),38-icosaene
CID 169075688

Frequently Asked Questions

What is the IUPAC name of 7,22,34,49-tetraphenyl-3,7,30,34-tetraza-22,49-diborahexadecacyclo[26.26.2.13,17.130,44.02,23.04,16.06,14.08,13.024,56.029,50.031,43.033,41.035,40.051,55.021,58.048,57]octapentaconta-1(54),2(23),4(16),5,8,10,12,14,17,19,21(58),24(56),25,27,29(50),31(43),32,35,37,39,41,44,46,48(57),51(55),52-hexacosaene?
The IUPAC name of 7,22,34,49-tetraphenyl-3,7,30,34-tetraza-22,49-diborahexadecacyclo[26.26.2.13,17.130,44.02,23.04,16.06,14.08,13.024,56.029,50.031,43.033,41.035,40.051,55.021,58.048,57]octapentaconta-1(54),2(23),4(16),5,8,10,12,14,17,19,21(58),24(56),25,27,29(50),31(43),32,35,37,39,41,44,46,48(57),51(55),52-hexacosaene (CID 169075639) is 7,22,34,49-tetraphenyl-3,7,30,34-tetraza-22,49-diborahexadecacyclo[26.26.2.13,17.130,44.02,23.04,16.06,14.08,13.024,56.029,50.031,43.033,41.035,40.051,55.021,58.048,57]octapentaconta-1(54),2(23),4(16),5,8,10,12,14,17,19,21(58),24(56),25,27,29(50),31(43),32,35,37,39,41,44,46,48(57),51(55),52-hexacosaene.
What is the SMILES notation for 7,22,34,49-tetraphenyl-3,7,30,34-tetraza-22,49-diborahexadecacyclo[26.26.2.13,17.130,44.02,23.04,16.06,14.08,13.024,56.029,50.031,43.033,41.035,40.051,55.021,58.048,57]octapentaconta-1(54),2(23),4(16),5,8,10,12,14,17,19,21(58),24(56),25,27,29(50),31(43),32,35,37,39,41,44,46,48(57),51(55),52-hexacosaene?
The canonical SMILES for 7,22,34,49-tetraphenyl-3,7,30,34-tetraza-22,49-diborahexadecacyclo[26.26.2.13,17.130,44.02,23.04,16.06,14.08,13.024,56.029,50.031,43.033,41.035,40.051,55.021,58.048,57]octapentaconta-1(54),2(23),4(16),5,8,10,12,14,17,19,21(58),24(56),25,27,29(50),31(43),32,35,37,39,41,44,46,48(57),51(55),52-hexacosaene is c1ccc(B2c3c(c4cccc5c6c(c7cccc3c7c54)-n3c4cc5c(cc4c4cccc(c43)B6c3ccccc3)c3ccccc3n5-c3ccccc3)-n3c4cc5c(cc4c4cccc2c43)c2ccccc2n5-c2ccccc2)cc1.
What is the InChIKey of 7,22,34,49-tetraphenyl-3,7,30,34-tetraza-22,49-diborahexadecacyclo[26.26.2.13,17.130,44.02,23.04,16.06,14.08,13.024,56.029,50.031,43.033,41.035,40.051,55.021,58.048,57]octapentaconta-1(54),2(23),4(16),5,8,10,12,14,17,19,21(58),24(56),25,27,29(50),31(43),32,35,37,39,41,44,46,48(57),51(55),52-hexacosaene?
The InChIKey is DETAXFFUTDCFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H44B2N4/c1-5-21-45(22-6-1)77-61-37-19-31-51-59-41-57-49-29-13-15-39-63(49)79(47-25-9-3-10-26-47)65(57)43-67(59)81(73(51)61)75-55-35-18-34-54-70(55)69-53(71(75)77)33-17-36-56(69)76-72(54)78(46-23-7-2-8-24-46)62-38-20-32-52-60-42-58-50-30-14-16-40-64(50)80(48-27-11-4-12-28-48)66(58)44-68(60)82(76)74(52)62/h1-44H.
What are the key properties of 7,22,34,49-tetraphenyl-3,7,30,34-tetraza-22,49-diborahexadecacyclo[26.26.2.13,17.130,44.02,23.04,16.06,14.08,13.024,56.029,50.031,43.033,41.035,40.051,55.021,58.048,57]octapentaconta-1(54),2(23),4(16),5,8,10,12,14,17,19,21(58),24(56),25,27,29(50),31(43),32,35,37,39,41,44,46,48(57),51(55),52-hexacosaene?
7,22,34,49-tetraphenyl-3,7,30,34-tetraza-22,49-diborahexadecacyclo[26.26.2.13,17.130,44.02,23.04,16.06,14.08,13.024,56.029,50.031,43.033,41.035,40.051,55.021,58.048,57]octapentaconta-1(54),2(23),4(16),5,8,10,12,14,17,19,21(58),24(56),25,27,29(50),31(43),32,35,37,39,41,44,46,48(57),51(55),52-hexacosaene has a molecular weight of 1034.84 g/mol, XLogP of 14.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,22,34,49-tetraphenyl-3,7,30,34-tetraza-22,49-diborahexadecacyclo[26.26.2.13,17.130,44.02,23.04,16.06,14.08,13.024,56.029,50.031,43.033,41.035,40.051,55.021,58.048,57]octapentaconta-1(54),2(23),4(16),5,8,10,12,14,17,19,21(58),24(56),25,27,29(50),31(43),32,35,37,39,41,44,46,48(57),51(55),52-hexacosaene is sourced from PubChem (CID 169075639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).