29-tert-butyl-26,32-bis(2,6-diphenylphenyl)-42,42-dimethyl-6-phenyl-36-triphenylen-2-yl-8,26,32,36-tetraza-15,19-diboradodecacyclo[41.2.2.119,27.137,41.02,7.08,39.09,14.015,38.016,35.018,33.020,25.031,49]nonatetraconta-1(45),2,4,6,9,11,13,16,18(33),20,22,24,27(49),28,30,34,37,39,41(48),43,46-henicosaene

C109H78B2N4 — CID 174088052

IUPAC29-tert-butyl-26,32-bis(2,6-diphenylphenyl)-42,42-dimethyl-6-phenyl-36-triphenylen-2-yl-8,26,32,36-tetraza-15,19-diboradodecacyclo[41.2.2.119,27.137,41.02,7.08,39.09,14.015,38.016,35.018,33.020,25.031,49]nonatetraconta-1(45),2,4,6,9,11,13,16,18(33),20,22,24,27(49),28,30,34,37,39,41(48),43,46-henicosaene
SMILESCC(C)(C)c1cc2c3c(c1)N(c1c(-c4ccccc4)cccc1-c1ccccc1)c1cc4c(cc1B3c1ccccc1N2c1c(-c2ccccc2)cccc1-c1ccccc1)B1c2ccccc2N2c3cc(cc(c31)N4c1ccc3c4ccccc4c4ccccc4c3c1)C(C)(C)c1ccc(cc1)-c1cccc(-c3ccccc3)c12
InChIInChI=1S/C109H78B2N4/c1-108(2,3)76-62-100-104-101(63-76)115(107-82(72-38-17-9-18-39-72)49-30-50-83(107)73-40-19-10-20-41-73)98-68-97-93(67-94(98)111(104)92-53-26-27-54-95(92)113(100)105-79(69-32-11-6-12-33-69)46-29-47-80(105)70-34-13-7-14-35-70)110-91-52-25-28-55-96(91)114-102-65-77(109(4,5)75-58-56-74(57-59-75)84-51-31-48-81(106(84)114)71-36-15-8-16-37-71)64-99(103(102)110)112(97)78-60-61-89-87-44-22-21-42-85(87)86-43-23-24-45-88(86)90(89)66-78/h6-68H,1-5H3
InChIKeyRUXHETZCFXGRAO-UHFFFAOYSA-N
MW1465.47 g/mol
LogP25.25
Rot. Bonds8

About 29-tert-butyl-26,32-bis(2,6-diphenylphenyl)-42,42-dimethyl-6-phenyl-36-triphenylen-2-yl-8,26,32,36-tetraza-15,19-diboradodecacyclo[41.2.2.119,27.137,41.02,7.08,39.09,14.015,38.016,35.018,33.020,25.031,49]nonatetraconta-1(45),2,4,6,9,11,13,16,18(33),20,22,24,27(49),28,30,34,37,39,41(48),43,46-henicosaene

29-tert-butyl-26,32-bis(2,6-diphenylphenyl)-42,42-dimethyl-6-phenyl-36-triphenylen-2-yl-8,26,32,36-tetraza-15,19-diboradodecacyclo[41.2.2.119,27.137,41.02,7.08,39.09,14.015,38.016,35.018,33.020,25.031,49]nonatetraconta-1(45),2,4,6,9,11,13,16,18(33),20,22,24,27(49),28,30,34,37,39,41(48),43,46-henicosaene (PubChem CID 174088052) has the molecular formula C109H78B2N4 and a molecular weight of 1465.47 g/mol. Its IUPAC name is 29-tert-butyl-26,32-bis(2,6-diphenylphenyl)-42,42-dimethyl-6-phenyl-36-triphenylen-2-yl-8,26,32,36-tetraza-15,19-diboradodecacyclo[41.2.2.119,27.137,41.02,7.08,39.09,14.015,38.016,35.018,33.020,25.031,49]nonatetraconta-1(45),2,4,6,9,11,13,16,18(33),20,22,24,27(49),28,30,34,37,39,41(48),43,46-henicosaene.

Molecular Properties

Compound Name29-tert-butyl-26,32-bis(2,6-diphenylphenyl)-42,42-dimethyl-6-phenyl-36-triphenylen-2-yl-8,26,32,36-tetraza-15,19-diboradodecacyclo[41.2.2.119,27.137,41.02,7.08,39.09,14.015,38.016,35.018,33.020,25.031,49]nonatetraconta-1(45),2,4,6,9,11,13,16,18(33),20,22,24,27(49),28,30,34,37,39,41(48),43,46-henicosaene
PubChem CID174088052
Molecular FormulaC109H78B2N4
Molecular Weight1465.47 g/mol
Exact Mass1464.64
IUPAC Name29-tert-butyl-26,32-bis(2,6-diphenylphenyl)-42,42-dimethyl-6-phenyl-36-triphenylen-2-yl-8,26,32,36-tetraza-15,19-diboradodecacyclo[41.2.2.119,27.137,41.02,7.08,39.09,14.015,38.016,35.018,33.020,25.031,49]nonatetraconta-1(45),2,4,6,9,11,13,16,18(33),20,22,24,27(49),28,30,34,37,39,41(48),43,46-henicosaene
SMILESCC(C)(C)c1cc2c3c(c1)N(c1c(-c4ccccc4)cccc1-c1ccccc1)c1cc4c(cc1B3c1ccccc1N2c1c(-c2ccccc2)cccc1-c1ccccc1)B1c2ccccc2N2c3cc(cc(c31)N4c1ccc3c4ccccc4c4ccccc4c3c1)C(C)(C)c1ccc(cc1)-c1cccc(-c3ccccc3)c12
InChIInChI=1S/C109H78B2N4/c1-108(2,3)76-62-100-104-101(63-76)115(107-82(72-38-17-9-18-39-72)49-30-50-83(107)73-40-19-10-20-41-73)98-68-97-93(67-94(98)111(104)92-53-26-27-54-95(92)113(100)105-79(69-32-11-6-12-33-69)46-29-47-80(105)70-34-13-7-14-35-70)110-91-52-25-28-55-96(91)114-102-65-77(109(4,5)75-58-56-74(57-59-75)84-51-31-48-81(106(84)114)71-36-15-8-16-37-71)64-99(103(102)110)112(97)78-60-61-89-87-44-22-21-42-85(87)86-43-23-24-45-88(86)90(89)66-78/h6-68H,1-5H3
InChIKeyRUXHETZCFXGRAO-UHFFFAOYSA-N
XLogP25.25
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms115
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001465.47
LogP ≤ 525.25
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 29-tert-butyl-26,32-bis(2,6-diphenylphenyl)-42,42-dimethyl-6-phenyl-36-triphenylen-2-yl-8,26,32,36-tetraza-15,19-diboradodecacyclo[41.2.2.119,27.137,41.02,7.08,39.09,14.015,38.016,35.018,33.020,25.031,49]nonatetraconta-1(45),2,4,6,9,11,13,16,18(33),20,22,24,27(49),28,30,34,37,39,41(48),43,46-henicosaene with MolForge

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Related Compounds

12,18,28-tris(2,6-diphenylphenyl)-15,25-diphenyl-22-triphenylen-2-yl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene
CID 168843458
15,25-ditert-butyl-12,28-bis(2,6-diphenylphenyl)-22-triphenylen-2-yl-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene
CID 168843341
11-tert-butyl-8,14-bis(2,6-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 158286502
11-tert-butyl-8,14-bis[2-phenyl-6-(2-phenylphenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 176790297
11-(16-tert-butyl-19,19-dimethyl-2-azahexacyclo[18.2.2.12,9.114,18.03,8.013,26]hexacosa-1(22),3,5,7,9(26),10,12,14(25),15,17,20,23-dodecaen-11-yl)-8,14-bis(2,6-diphenylphenyl)-5,17-diphenyl-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-nonaene
CID 174121126
14-[2,6-bis(3-phenylphenyl)phenyl]-11-tert-butyl-17-carbazol-9-yl-8-(2,6-diphenylphenyl)-4-phenyl-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 177078354
11-tert-butyl-8,14-bis(2,6-diphenylphenyl)-5,17-bis(9-phenylcarbazol-3-yl)-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-nonaene
CID 168725892
12,18,22,28-tetrakis(4-tert-butyl-2,6-diphenylphenyl)-15-(9,9-diphenylfluoren-1-yl)-25-(9,9'-spirobi[fluorene]-1-yl)-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene
CID 171745192
11-tert-butyl-8,14-bis(2,6-diphenylphenyl)-4-(3,5-diphenylphenyl)-18-phenyl-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-nonaene
CID 177078388
11-tert-butyl-8,14-bis(2,6-diphenylphenyl)-5,17-bis(5-phenylindolo[3,2-b]carbazol-11-yl)-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-nonaene
CID 176628214
15,25-ditert-butyl-28-dibenzofuran-4-yl-12,22-bis(2,6-diphenylphenyl)-9-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-18-phenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6(11),7,9,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene
CID 176617215
15,25-ditert-butyl-12,22,28-tri(triphenylen-2-yl)-18-oxa-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene
CID 168843435

Frequently Asked Questions

What is the IUPAC name of 29-tert-butyl-26,32-bis(2,6-diphenylphenyl)-42,42-dimethyl-6-phenyl-36-triphenylen-2-yl-8,26,32,36-tetraza-15,19-diboradodecacyclo[41.2.2.119,27.137,41.02,7.08,39.09,14.015,38.016,35.018,33.020,25.031,49]nonatetraconta-1(45),2,4,6,9,11,13,16,18(33),20,22,24,27(49),28,30,34,37,39,41(48),43,46-henicosaene?
The IUPAC name of 29-tert-butyl-26,32-bis(2,6-diphenylphenyl)-42,42-dimethyl-6-phenyl-36-triphenylen-2-yl-8,26,32,36-tetraza-15,19-diboradodecacyclo[41.2.2.119,27.137,41.02,7.08,39.09,14.015,38.016,35.018,33.020,25.031,49]nonatetraconta-1(45),2,4,6,9,11,13,16,18(33),20,22,24,27(49),28,30,34,37,39,41(48),43,46-henicosaene (CID 174088052) is 29-tert-butyl-26,32-bis(2,6-diphenylphenyl)-42,42-dimethyl-6-phenyl-36-triphenylen-2-yl-8,26,32,36-tetraza-15,19-diboradodecacyclo[41.2.2.119,27.137,41.02,7.08,39.09,14.015,38.016,35.018,33.020,25.031,49]nonatetraconta-1(45),2,4,6,9,11,13,16,18(33),20,22,24,27(49),28,30,34,37,39,41(48),43,46-henicosaene.
What is the SMILES notation for 29-tert-butyl-26,32-bis(2,6-diphenylphenyl)-42,42-dimethyl-6-phenyl-36-triphenylen-2-yl-8,26,32,36-tetraza-15,19-diboradodecacyclo[41.2.2.119,27.137,41.02,7.08,39.09,14.015,38.016,35.018,33.020,25.031,49]nonatetraconta-1(45),2,4,6,9,11,13,16,18(33),20,22,24,27(49),28,30,34,37,39,41(48),43,46-henicosaene?
The canonical SMILES for 29-tert-butyl-26,32-bis(2,6-diphenylphenyl)-42,42-dimethyl-6-phenyl-36-triphenylen-2-yl-8,26,32,36-tetraza-15,19-diboradodecacyclo[41.2.2.119,27.137,41.02,7.08,39.09,14.015,38.016,35.018,33.020,25.031,49]nonatetraconta-1(45),2,4,6,9,11,13,16,18(33),20,22,24,27(49),28,30,34,37,39,41(48),43,46-henicosaene is CC(C)(C)c1cc2c3c(c1)N(c1c(-c4ccccc4)cccc1-c1ccccc1)c1cc4c(cc1B3c1ccccc1N2c1c(-c2ccccc2)cccc1-c1ccccc1)B1c2ccccc2N2c3cc(cc(c31)N4c1ccc3c4ccccc4c4ccccc4c3c1)C(C)(C)c1ccc(cc1)-c1cccc(-c3ccccc3)c12.
What is the InChIKey of 29-tert-butyl-26,32-bis(2,6-diphenylphenyl)-42,42-dimethyl-6-phenyl-36-triphenylen-2-yl-8,26,32,36-tetraza-15,19-diboradodecacyclo[41.2.2.119,27.137,41.02,7.08,39.09,14.015,38.016,35.018,33.020,25.031,49]nonatetraconta-1(45),2,4,6,9,11,13,16,18(33),20,22,24,27(49),28,30,34,37,39,41(48),43,46-henicosaene?
The InChIKey is RUXHETZCFXGRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C109H78B2N4/c1-108(2,3)76-62-100-104-101(63-76)115(107-82(72-38-17-9-18-39-72)49-30-50-83(107)73-40-19-10-20-41-73)98-68-97-93(67-94(98)111(104)92-53-26-27-54-95(92)113(100)105-79(69-32-11-6-12-33-69)46-29-47-80(105)70-34-13-7-14-35-70)110-91-52-25-28-55-96(91)114-102-65-77(109(4,5)75-58-56-74(57-59-75)84-51-31-48-81(106(84)114)71-36-15-8-16-37-71)64-99(103(102)110)112(97)78-60-61-89-87-44-22-21-42-85(87)86-43-23-24-45-88(86)90(89)66-78/h6-68H,1-5H3.
What are the key properties of 29-tert-butyl-26,32-bis(2,6-diphenylphenyl)-42,42-dimethyl-6-phenyl-36-triphenylen-2-yl-8,26,32,36-tetraza-15,19-diboradodecacyclo[41.2.2.119,27.137,41.02,7.08,39.09,14.015,38.016,35.018,33.020,25.031,49]nonatetraconta-1(45),2,4,6,9,11,13,16,18(33),20,22,24,27(49),28,30,34,37,39,41(48),43,46-henicosaene?
29-tert-butyl-26,32-bis(2,6-diphenylphenyl)-42,42-dimethyl-6-phenyl-36-triphenylen-2-yl-8,26,32,36-tetraza-15,19-diboradodecacyclo[41.2.2.119,27.137,41.02,7.08,39.09,14.015,38.016,35.018,33.020,25.031,49]nonatetraconta-1(45),2,4,6,9,11,13,16,18(33),20,22,24,27(49),28,30,34,37,39,41(48),43,46-henicosaene has a molecular weight of 1465.47 g/mol, XLogP of 25.25, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 29-tert-butyl-26,32-bis(2,6-diphenylphenyl)-42,42-dimethyl-6-phenyl-36-triphenylen-2-yl-8,26,32,36-tetraza-15,19-diboradodecacyclo[41.2.2.119,27.137,41.02,7.08,39.09,14.015,38.016,35.018,33.020,25.031,49]nonatetraconta-1(45),2,4,6,9,11,13,16,18(33),20,22,24,27(49),28,30,34,37,39,41(48),43,46-henicosaene is sourced from PubChem (CID 174088052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).