23-phenyl-20,26-bis(4-phenylphenyl)-20,26-diaza-1-boratridecacyclo[23.19.1.13,7.18,12.129,39.130,34.02,19.021,45.027,44.016,48.017,49.038,47.043,46]nonatetraconta-2(19),3(49),4,6,8,10,12(48),13,15,17,21,23,25(45),27(44),28,30,32,34(47),35,37,39,41,43(46)-tricosaene

C76H45BN2 — CID 170669942

IUPAC23-phenyl-20,26-bis(4-phenylphenyl)-20,26-diaza-1-boratridecacyclo[23.19.1.13,7.18,12.129,39.130,34.02,19.021,45.027,44.016,48.017,49.038,47.043,46]nonatetraconta-2(19),3(49),4,6,8,10,12(48),13,15,17,21,23,25(45),27(44),28,30,32,34(47),35,37,39,41,43(46)-tricosaene
SMILESc1ccc(-c2ccc(N3c4cc(-c5ccccc5)cc5c4B(c4c3cc3c6cccc7cccc(c8cccc4c83)c76)c3c(cc4c6cccc7cccc(c8cccc3c84)c76)N5c3ccc(-c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C76H45BN2/c1-4-16-46(17-5-1)49-34-38-54(39-35-49)78-66-42-53(48-20-8-3-9-21-48)43-67-76(66)77(74-62-32-14-30-58-56-26-10-22-51-24-12-28-60(70(51)56)64(72(58)62)44-68(74)78)75-63-33-15-31-59-57-27-11-23-52-25-13-29-61(71(52)57)65(73(59)63)45-69(75)79(67)55-40-36-50(37-41-55)47-18-6-2-7-19-47/h1-45H
InChIKeyGPLGLWWVEJLCNQ-UHFFFAOYSA-N
MW997.02 g/mol
LogP18.87
Rot. Bonds5

About 23-phenyl-20,26-bis(4-phenylphenyl)-20,26-diaza-1-boratridecacyclo[23.19.1.13,7.18,12.129,39.130,34.02,19.021,45.027,44.016,48.017,49.038,47.043,46]nonatetraconta-2(19),3(49),4,6,8,10,12(48),13,15,17,21,23,25(45),27(44),28,30,32,34(47),35,37,39,41,43(46)-tricosaene

23-phenyl-20,26-bis(4-phenylphenyl)-20,26-diaza-1-boratridecacyclo[23.19.1.13,7.18,12.129,39.130,34.02,19.021,45.027,44.016,48.017,49.038,47.043,46]nonatetraconta-2(19),3(49),4,6,8,10,12(48),13,15,17,21,23,25(45),27(44),28,30,32,34(47),35,37,39,41,43(46)-tricosaene (PubChem CID 170669942) has the molecular formula C76H45BN2 and a molecular weight of 997.02 g/mol. Its IUPAC name is 23-phenyl-20,26-bis(4-phenylphenyl)-20,26-diaza-1-boratridecacyclo[23.19.1.13,7.18,12.129,39.130,34.02,19.021,45.027,44.016,48.017,49.038,47.043,46]nonatetraconta-2(19),3(49),4,6,8,10,12(48),13,15,17,21,23,25(45),27(44),28,30,32,34(47),35,37,39,41,43(46)-tricosaene.

Molecular Properties

Compound Name23-phenyl-20,26-bis(4-phenylphenyl)-20,26-diaza-1-boratridecacyclo[23.19.1.13,7.18,12.129,39.130,34.02,19.021,45.027,44.016,48.017,49.038,47.043,46]nonatetraconta-2(19),3(49),4,6,8,10,12(48),13,15,17,21,23,25(45),27(44),28,30,32,34(47),35,37,39,41,43(46)-tricosaene
PubChem CID170669942
Molecular FormulaC76H45BN2
Molecular Weight997.02 g/mol
Exact Mass996.37
IUPAC Name23-phenyl-20,26-bis(4-phenylphenyl)-20,26-diaza-1-boratridecacyclo[23.19.1.13,7.18,12.129,39.130,34.02,19.021,45.027,44.016,48.017,49.038,47.043,46]nonatetraconta-2(19),3(49),4,6,8,10,12(48),13,15,17,21,23,25(45),27(44),28,30,32,34(47),35,37,39,41,43(46)-tricosaene
SMILESc1ccc(-c2ccc(N3c4cc(-c5ccccc5)cc5c4B(c4c3cc3c6cccc7cccc(c8cccc4c83)c76)c3c(cc4c6cccc7cccc(c8cccc3c84)c76)N5c3ccc(-c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C76H45BN2/c1-4-16-46(17-5-1)49-34-38-54(39-35-49)78-66-42-53(48-20-8-3-9-21-48)43-67-76(66)77(74-62-32-14-30-58-56-26-10-22-51-24-12-28-60(70(51)56)64(72(58)62)44-68(74)78)75-63-33-15-31-59-57-27-11-23-52-25-13-29-61(71(52)57)65(73(59)63)45-69(75)79(67)55-40-36-50(37-41-55)47-18-6-2-7-19-47/h1-45H
InChIKeyGPLGLWWVEJLCNQ-UHFFFAOYSA-N
XLogP18.87
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500997.02
LogP ≤ 518.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 23-phenyl-20,26-bis(4-phenylphenyl)-20,26-diaza-1-boratridecacyclo[23.19.1.13,7.18,12.129,39.130,34.02,19.021,45.027,44.016,48.017,49.038,47.043,46]nonatetraconta-2(19),3(49),4,6,8,10,12(48),13,15,17,21,23,25(45),27(44),28,30,32,34(47),35,37,39,41,43(46)-tricosaene with MolForge

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Related Compounds

12,18-diphenyl-15-(4-phenylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene
CID 170670094
5,8,11,14,22-pentakis-phenyl-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 140849110
18,24-bis(3,5-ditert-butylphenyl)-21-(4-phenylphenyl)-18,24-diaza-3-boraundecacyclo[28.6.2.25,8.13,19.02,25.04,17.06,15.07,12.027,37.034,38.023,39]hentetraconta-1(37),2(25),4(17),5,7(12),8,10,13,15,19,21,23(39),26,28,30(38),31,33,35,40-nonadecaene
CID 170670160
2-[20,26-bis(4-phenylphenyl)-20,26-diaza-1-boratridecacyclo[23.19.1.14,14.15,9.128,32.133,37.02,19.021,45.027,44.013,49.018,48.041,46.042,47]nonatetraconta-2(19),3,5,7,9(49),10,12,14(48),15,17,21,23,25(45),27(44),28,30,32(47),33,35,37(46),38,40,42-tricosaen-23-yl]-1,3-benzoxazole
CID 169073071
15-phenyl-12,18-bis(4-phenylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene
CID 170669900
18,24-bis(4-tert-butylphenyl)-21-(2,6-diphenyl-4-pyridinyl)-18,24-diaza-3-boraundecacyclo[28.6.2.25,8.13,19.02,25.04,17.06,15.07,12.027,37.034,38.023,39]hentetraconta-1(37),2(25),4(17),5,7(12),8,10,13,15,19,21,23(39),26,28,30(38),31,33,35,40-nonadecaene
CID 169072810
19-anthracen-2-yl-16,22-bis(4-phenylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.07,12.017,37.023,36.025,34.026,31]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-heptadecaene
CID 170670236
15-(2,6-diphenylpyrimidin-4-yl)-12,18-bis(4-phenylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene
CID 174118399
20,26-bis(3,5-ditert-butylphenyl)-23-(1,3,5-triazin-2-yl)-20,26-diaza-1-boratridecacyclo[23.19.1.13,7.18,12.129,39.130,34.02,19.021,45.027,44.016,48.017,49.038,47.043,46]nonatetraconta-2(19),3(49),4,6,8,10,12(48),13,15,17,21,23,25(45),27(44),28,30,32,34(47),35,37,39,41,43(46)-tricosaene
CID 169072666
12,18-bis(3,5-diphenylphenyl)-15-(2,6-diphenyl-4-pyridinyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene
CID 169073193
19-anthracen-2-yl-16,22-bis(4-phenylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4,6,8,10,12,14,17,19,21(37),23,25,27,29,31,33,35-heptadecaene
CID 170670400
8,14,22-triphenyl-5-[4-(4-phenylquinazolin-2-yl)phenyl]-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
CID 153293400

Frequently Asked Questions

What is the IUPAC name of 23-phenyl-20,26-bis(4-phenylphenyl)-20,26-diaza-1-boratridecacyclo[23.19.1.13,7.18,12.129,39.130,34.02,19.021,45.027,44.016,48.017,49.038,47.043,46]nonatetraconta-2(19),3(49),4,6,8,10,12(48),13,15,17,21,23,25(45),27(44),28,30,32,34(47),35,37,39,41,43(46)-tricosaene?
The IUPAC name of 23-phenyl-20,26-bis(4-phenylphenyl)-20,26-diaza-1-boratridecacyclo[23.19.1.13,7.18,12.129,39.130,34.02,19.021,45.027,44.016,48.017,49.038,47.043,46]nonatetraconta-2(19),3(49),4,6,8,10,12(48),13,15,17,21,23,25(45),27(44),28,30,32,34(47),35,37,39,41,43(46)-tricosaene (CID 170669942) is 23-phenyl-20,26-bis(4-phenylphenyl)-20,26-diaza-1-boratridecacyclo[23.19.1.13,7.18,12.129,39.130,34.02,19.021,45.027,44.016,48.017,49.038,47.043,46]nonatetraconta-2(19),3(49),4,6,8,10,12(48),13,15,17,21,23,25(45),27(44),28,30,32,34(47),35,37,39,41,43(46)-tricosaene.
What is the SMILES notation for 23-phenyl-20,26-bis(4-phenylphenyl)-20,26-diaza-1-boratridecacyclo[23.19.1.13,7.18,12.129,39.130,34.02,19.021,45.027,44.016,48.017,49.038,47.043,46]nonatetraconta-2(19),3(49),4,6,8,10,12(48),13,15,17,21,23,25(45),27(44),28,30,32,34(47),35,37,39,41,43(46)-tricosaene?
The canonical SMILES for 23-phenyl-20,26-bis(4-phenylphenyl)-20,26-diaza-1-boratridecacyclo[23.19.1.13,7.18,12.129,39.130,34.02,19.021,45.027,44.016,48.017,49.038,47.043,46]nonatetraconta-2(19),3(49),4,6,8,10,12(48),13,15,17,21,23,25(45),27(44),28,30,32,34(47),35,37,39,41,43(46)-tricosaene is c1ccc(-c2ccc(N3c4cc(-c5ccccc5)cc5c4B(c4c3cc3c6cccc7cccc(c8cccc4c83)c76)c3c(cc4c6cccc7cccc(c8cccc3c84)c76)N5c3ccc(-c4ccccc4)cc3)cc2)cc1.
What is the InChIKey of 23-phenyl-20,26-bis(4-phenylphenyl)-20,26-diaza-1-boratridecacyclo[23.19.1.13,7.18,12.129,39.130,34.02,19.021,45.027,44.016,48.017,49.038,47.043,46]nonatetraconta-2(19),3(49),4,6,8,10,12(48),13,15,17,21,23,25(45),27(44),28,30,32,34(47),35,37,39,41,43(46)-tricosaene?
The InChIKey is GPLGLWWVEJLCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H45BN2/c1-4-16-46(17-5-1)49-34-38-54(39-35-49)78-66-42-53(48-20-8-3-9-21-48)43-67-76(66)77(74-62-32-14-30-58-56-26-10-22-51-24-12-28-60(70(51)56)64(72(58)62)44-68(74)78)75-63-33-15-31-59-57-27-11-23-52-25-13-29-61(71(52)57)65(73(59)63)45-69(75)79(67)55-40-36-50(37-41-55)47-18-6-2-7-19-47/h1-45H.
What are the key properties of 23-phenyl-20,26-bis(4-phenylphenyl)-20,26-diaza-1-boratridecacyclo[23.19.1.13,7.18,12.129,39.130,34.02,19.021,45.027,44.016,48.017,49.038,47.043,46]nonatetraconta-2(19),3(49),4,6,8,10,12(48),13,15,17,21,23,25(45),27(44),28,30,32,34(47),35,37,39,41,43(46)-tricosaene?
23-phenyl-20,26-bis(4-phenylphenyl)-20,26-diaza-1-boratridecacyclo[23.19.1.13,7.18,12.129,39.130,34.02,19.021,45.027,44.016,48.017,49.038,47.043,46]nonatetraconta-2(19),3(49),4,6,8,10,12(48),13,15,17,21,23,25(45),27(44),28,30,32,34(47),35,37,39,41,43(46)-tricosaene has a molecular weight of 997.02 g/mol, XLogP of 18.87, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 23-phenyl-20,26-bis(4-phenylphenyl)-20,26-diaza-1-boratridecacyclo[23.19.1.13,7.18,12.129,39.130,34.02,19.021,45.027,44.016,48.017,49.038,47.043,46]nonatetraconta-2(19),3(49),4,6,8,10,12(48),13,15,17,21,23,25(45),27(44),28,30,32,34(47),35,37,39,41,43(46)-tricosaene is sourced from PubChem (CID 170669942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).