4-tert-butyl-8-(4-tert-butylphenyl)-8,11,26,30-tetraza-1-boratetradecacyclo[27.24.1.130,37.02,7.09,54.010,27.012,25.013,18.019,24.031,36.038,51.039,44.045,50.053,55]pentapentaconta-2(7),3,5,9,11,13,15,17,19,21,23,25,27,29(54),31,33,35,37(55),38(51),39,41,43,45,47,49,52-hexacosaene

C64H47BN4 — CID 176875647

IUPAC4-tert-butyl-8-(4-tert-butylphenyl)-8,11,26,30-tetraza-1-boratetradecacyclo[27.24.1.130,37.02,7.09,54.010,27.012,25.013,18.019,24.031,36.038,51.039,44.045,50.053,55]pentapentaconta-2(7),3,5,9,11,13,15,17,19,21,23,25,27,29(54),31,33,35,37(55),38(51),39,41,43,45,47,49,52-hexacosaene
SMILESCC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4c(cc5nc6c7ccccc7c7ccccc7c6nc5c42)-n2c4ccccc4c4c5c6ccccc6c6ccccc6c5cc3c42)cc1
InChIInChI=1S/C64H47BN4/c1-63(2,3)36-27-30-38(31-28-36)68-53-32-29-37(64(4,5)6)33-49(53)65-50-34-48-43-21-8-7-17-39(43)40-18-9-12-22-44(40)55(48)56-47-25-15-16-26-52(47)69(61(50)56)54-35-51-60(62(68)57(54)65)67-59-46-24-14-11-20-42(46)41-19-10-13-23-45(41)58(59)66-51/h7-35H,1-6H3
InChIKeyWHASIAKRMYDESJ-UHFFFAOYSA-N
MW882.92 g/mol
LogP14.85
Rot. Bonds1

About 4-tert-butyl-8-(4-tert-butylphenyl)-8,11,26,30-tetraza-1-boratetradecacyclo[27.24.1.130,37.02,7.09,54.010,27.012,25.013,18.019,24.031,36.038,51.039,44.045,50.053,55]pentapentaconta-2(7),3,5,9,11,13,15,17,19,21,23,25,27,29(54),31,33,35,37(55),38(51),39,41,43,45,47,49,52-hexacosaene

4-tert-butyl-8-(4-tert-butylphenyl)-8,11,26,30-tetraza-1-boratetradecacyclo[27.24.1.130,37.02,7.09,54.010,27.012,25.013,18.019,24.031,36.038,51.039,44.045,50.053,55]pentapentaconta-2(7),3,5,9,11,13,15,17,19,21,23,25,27,29(54),31,33,35,37(55),38(51),39,41,43,45,47,49,52-hexacosaene (PubChem CID 176875647) has the molecular formula C64H47BN4 and a molecular weight of 882.92 g/mol. Its IUPAC name is 4-tert-butyl-8-(4-tert-butylphenyl)-8,11,26,30-tetraza-1-boratetradecacyclo[27.24.1.130,37.02,7.09,54.010,27.012,25.013,18.019,24.031,36.038,51.039,44.045,50.053,55]pentapentaconta-2(7),3,5,9,11,13,15,17,19,21,23,25,27,29(54),31,33,35,37(55),38(51),39,41,43,45,47,49,52-hexacosaene.

Molecular Properties

Compound Name4-tert-butyl-8-(4-tert-butylphenyl)-8,11,26,30-tetraza-1-boratetradecacyclo[27.24.1.130,37.02,7.09,54.010,27.012,25.013,18.019,24.031,36.038,51.039,44.045,50.053,55]pentapentaconta-2(7),3,5,9,11,13,15,17,19,21,23,25,27,29(54),31,33,35,37(55),38(51),39,41,43,45,47,49,52-hexacosaene
PubChem CID176875647
Molecular FormulaC64H47BN4
Molecular Weight882.92 g/mol
Exact Mass882.39
IUPAC Name4-tert-butyl-8-(4-tert-butylphenyl)-8,11,26,30-tetraza-1-boratetradecacyclo[27.24.1.130,37.02,7.09,54.010,27.012,25.013,18.019,24.031,36.038,51.039,44.045,50.053,55]pentapentaconta-2(7),3,5,9,11,13,15,17,19,21,23,25,27,29(54),31,33,35,37(55),38(51),39,41,43,45,47,49,52-hexacosaene
SMILESCC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4c(cc5nc6c7ccccc7c7ccccc7c6nc5c42)-n2c4ccccc4c4c5c6ccccc6c6ccccc6c5cc3c42)cc1
InChIInChI=1S/C64H47BN4/c1-63(2,3)36-27-30-38(31-28-36)68-53-32-29-37(64(4,5)6)33-49(53)65-50-34-48-43-21-8-7-17-39(43)40-18-9-12-22-44(40)55(48)56-47-25-15-16-26-52(47)69(61(50)56)54-35-51-60(62(68)57(54)65)67-59-46-24-14-11-20-42(46)41-19-10-13-23-45(41)58(59)66-51/h7-35H,1-6H3
InChIKeyWHASIAKRMYDESJ-UHFFFAOYSA-N
XLogP14.85
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.92
LogP ≤ 514.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-tert-butyl-8-(4-tert-butylphenyl)-8,11,26,30-tetraza-1-boratetradecacyclo[27.24.1.130,37.02,7.09,54.010,27.012,25.013,18.019,24.031,36.038,51.039,44.045,50.053,55]pentapentaconta-2(7),3,5,9,11,13,15,17,19,21,23,25,27,29(54),31,33,35,37(55),38(51),39,41,43,45,47,49,52-hexacosaene with MolForge

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Related Compounds

40-tert-butyl-44-(4-tert-butylphenyl)-1,44,47,52,62-pentaza-37-boraheptadecacyclo[34.29.1.137,45.02,19.05,18.06,11.012,17.020,66.021,34.022,27.028,33.038,43.046,63.048,61.049,54.055,60.065,67]heptahexaconta-2(19),3,5(18),6,8,10,12,14,16,20(66),21(34),22,24,26,28,30,32,35,38(43),39,41,45,47,49(54),50,52,55,57,59,61,63,65(67)-dotriacontaene
CID 176876183
12-[2,6-bis(1-methylindol-3-yl)phenyl]-5-tert-butyl-9-(4-tert-butylphenyl)-9,15-diaza-2-boradecacyclo[20.15.1.12,10.03,8.015,38.016,21.023,36.024,29.030,35.014,39]nonatriaconta-1(37),3(8),4,6,10,12,14(39),16,18,20,22(38),23(36),24,26,28,30,32,34-octadecaene
CID 176875940
28-[2,4-bis(3,6-ditert-butylcarbazol-9-yl)phenyl]-21-tert-butyl-25-(4-tert-butylphenyl)-25,31-diaza-18-boratridecacyclo[29.18.1.118,26.02,15.03,8.09,14.017,50.019,24.032,49.035,48.036,41.042,47.030,51]henpentaconta-1(50),2(15),3,5,7,9,11,13,16,19(24),20,22,26,28,30(51),32(49),33,35(48),36,38,40,42,44,46-tetracosaene
CID 176875592
21-tert-butyl-25-(4-tert-butylphenyl)-28-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-25,31-diaza-18-boratridecacyclo[29.18.1.118,26.02,15.03,8.09,14.017,50.019,24.032,49.035,48.036,41.042,47.030,51]henpentaconta-1(50),2(15),3,5,7,9,11,13,16,19(24),20,22,26,28,30(51),32(49),33,35(48),36,38,40,42,44,46-tetracosaene
CID 176875514
4,22-ditert-butyl-8,18-bis(4-tert-butylphenyl)-8,18-diaza-1-borahexacyclo[15.7.1.02,7.09,25.010,15.019,24]pentacosa-2(7),3,5,9(25),10,12,14,16,19(24),20,22-undecaene
CID 161111801
6,11,17,22,37-pentatert-butyl-2,26-diaza-14-boradodecacyclo[25.15.1.12,9.115,19.03,8.014,43.020,25.028,41.029,34.035,40.013,45.026,44]pentatetraconta-1(43),3(8),4,6,9(45),10,12,15,17,19(44),20(25),21,23,27,29,31,33,35(40),36,38,41-henicosaene
CID 174094107
4-tert-butyl-8,14-bis(4-carbazol-9-ylphenyl)-8,14-diaza-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 153497436
[4-[12-[4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]indolo[2,3-a]carbazol-11-yl]phenyl]-triphenylsilane
CID 170546623
23-[3,5-bis(3,6-ditert-butylcarbazol-9-yl)-4-pyridinyl]-30-tert-butyl-26-(4-tert-butylphenyl)-20,26-diaza-33-boradecacyclo[18.17.1.121,25.02,19.03,16.04,9.010,15.027,32.034,38.033,39]nonatriaconta-1(37),2(19),3(16),4,6,8,10,12,14,17,21(39),22,24,27(32),28,30,34(38),35-octadecaene
CID 176875510
11,38,43-tritert-butyl-7-(4-tert-butylphenyl)-24-oxa-1,7,28-triaza-14,35-diboratetradecacyclo[34.10.1.12,6.03,35.04,28.05,14.08,13.015,27.017,25.018,23.026,30.029,34.040,47.041,46]octatetraconta-2(48),3,5,8(13),9,11,15,17(25),18,20,22,26,29(34),30,32,36,38,40(47),41(46),42,44-henicosaene
CID 176762159
64-(2-phenylphenyl)-21,24,39,43-tetraza-1-boraoctadecacyclo[40.24.1.12,10.143,62.04,9.011,20.012,17.022,67.023,40.025,38.026,31.032,37.044,61.047,60.048,53.054,59.021,69.066,68]nonahexaconta-2,4,6,8,10(69),11(20),12,14,16,18,22,24,26,28,30,32,34,36,38,40,42(67),44(61),45,47(60),48,50,52,54,56,58,62(68),63,65-tritriacontaene
CID 176875928
4-[3,5-bis[11,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(4-carbazol-9-ylphenyl)-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-nonaen-4-yl]phenyl]-11,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(4-carbazol-9-ylphenyl)-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 164840921

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-8-(4-tert-butylphenyl)-8,11,26,30-tetraza-1-boratetradecacyclo[27.24.1.130,37.02,7.09,54.010,27.012,25.013,18.019,24.031,36.038,51.039,44.045,50.053,55]pentapentaconta-2(7),3,5,9,11,13,15,17,19,21,23,25,27,29(54),31,33,35,37(55),38(51),39,41,43,45,47,49,52-hexacosaene?
The IUPAC name of 4-tert-butyl-8-(4-tert-butylphenyl)-8,11,26,30-tetraza-1-boratetradecacyclo[27.24.1.130,37.02,7.09,54.010,27.012,25.013,18.019,24.031,36.038,51.039,44.045,50.053,55]pentapentaconta-2(7),3,5,9,11,13,15,17,19,21,23,25,27,29(54),31,33,35,37(55),38(51),39,41,43,45,47,49,52-hexacosaene (CID 176875647) is 4-tert-butyl-8-(4-tert-butylphenyl)-8,11,26,30-tetraza-1-boratetradecacyclo[27.24.1.130,37.02,7.09,54.010,27.012,25.013,18.019,24.031,36.038,51.039,44.045,50.053,55]pentapentaconta-2(7),3,5,9,11,13,15,17,19,21,23,25,27,29(54),31,33,35,37(55),38(51),39,41,43,45,47,49,52-hexacosaene.
What is the SMILES notation for 4-tert-butyl-8-(4-tert-butylphenyl)-8,11,26,30-tetraza-1-boratetradecacyclo[27.24.1.130,37.02,7.09,54.010,27.012,25.013,18.019,24.031,36.038,51.039,44.045,50.053,55]pentapentaconta-2(7),3,5,9,11,13,15,17,19,21,23,25,27,29(54),31,33,35,37(55),38(51),39,41,43,45,47,49,52-hexacosaene?
The canonical SMILES for 4-tert-butyl-8-(4-tert-butylphenyl)-8,11,26,30-tetraza-1-boratetradecacyclo[27.24.1.130,37.02,7.09,54.010,27.012,25.013,18.019,24.031,36.038,51.039,44.045,50.053,55]pentapentaconta-2(7),3,5,9,11,13,15,17,19,21,23,25,27,29(54),31,33,35,37(55),38(51),39,41,43,45,47,49,52-hexacosaene is CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4c(cc5nc6c7ccccc7c7ccccc7c6nc5c42)-n2c4ccccc4c4c5c6ccccc6c6ccccc6c5cc3c42)cc1.
What is the InChIKey of 4-tert-butyl-8-(4-tert-butylphenyl)-8,11,26,30-tetraza-1-boratetradecacyclo[27.24.1.130,37.02,7.09,54.010,27.012,25.013,18.019,24.031,36.038,51.039,44.045,50.053,55]pentapentaconta-2(7),3,5,9,11,13,15,17,19,21,23,25,27,29(54),31,33,35,37(55),38(51),39,41,43,45,47,49,52-hexacosaene?
The InChIKey is WHASIAKRMYDESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H47BN4/c1-63(2,3)36-27-30-38(31-28-36)68-53-32-29-37(64(4,5)6)33-49(53)65-50-34-48-43-21-8-7-17-39(43)40-18-9-12-22-44(40)55(48)56-47-25-15-16-26-52(47)69(61(50)56)54-35-51-60(62(68)57(54)65)67-59-46-24-14-11-20-42(46)41-19-10-13-23-45(41)58(59)66-51/h7-35H,1-6H3.
What are the key properties of 4-tert-butyl-8-(4-tert-butylphenyl)-8,11,26,30-tetraza-1-boratetradecacyclo[27.24.1.130,37.02,7.09,54.010,27.012,25.013,18.019,24.031,36.038,51.039,44.045,50.053,55]pentapentaconta-2(7),3,5,9,11,13,15,17,19,21,23,25,27,29(54),31,33,35,37(55),38(51),39,41,43,45,47,49,52-hexacosaene?
4-tert-butyl-8-(4-tert-butylphenyl)-8,11,26,30-tetraza-1-boratetradecacyclo[27.24.1.130,37.02,7.09,54.010,27.012,25.013,18.019,24.031,36.038,51.039,44.045,50.053,55]pentapentaconta-2(7),3,5,9,11,13,15,17,19,21,23,25,27,29(54),31,33,35,37(55),38(51),39,41,43,45,47,49,52-hexacosaene has a molecular weight of 882.92 g/mol, XLogP of 14.85, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-8-(4-tert-butylphenyl)-8,11,26,30-tetraza-1-boratetradecacyclo[27.24.1.130,37.02,7.09,54.010,27.012,25.013,18.019,24.031,36.038,51.039,44.045,50.053,55]pentapentaconta-2(7),3,5,9,11,13,15,17,19,21,23,25,27,29(54),31,33,35,37(55),38(51),39,41,43,45,47,49,52-hexacosaene is sourced from PubChem (CID 176875647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).