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

C77H66BN5 — CID 169072666

IUPAC20,26-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
SMILESCC(C)(C)c1cc(N2c3cc(-c4ncncn4)cc4c3B(c3c2cc2c5cccc6cccc(c7cccc3c72)c65)c2c(cc3c5cccc6cccc(c7cccc2c73)c65)N4c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C77H66BN5/c1-74(2,3)46-33-47(75(4,5)6)36-50(35-46)82-62-31-45(73-80-41-79-42-81-73)32-63-72(62)78(70-58-29-17-27-54-52-23-13-19-43-21-15-25-56(66(43)52)60(68(54)58)39-64(70)82)71-59-30-18-28-55-53-24-14-20-44-22-16-26-57(67(44)53)61(69(55)59)40-65(71)83(63)51-37-48(76(7,8)9)34-49(38-51)77(10,11)12/h13-42H,1-12H3
InChIKeyVIMZOKIQOUMESW-UHFFFAOYSA-N
MW1072.22 g/mol
LogP18.91
Rot. Bonds3

About 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

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 (PubChem CID 169072666) has the molecular formula C77H66BN5 and a molecular weight of 1072.22 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name20,26-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
PubChem CID169072666
Molecular FormulaC77H66BN5
Molecular Weight1072.22 g/mol
Exact Mass1071.54
IUPAC Name20,26-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
SMILESCC(C)(C)c1cc(N2c3cc(-c4ncncn4)cc4c3B(c3c2cc2c5cccc6cccc(c7cccc3c72)c65)c2c(cc3c5cccc6cccc(c7cccc2c73)c65)N4c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C77H66BN5/c1-74(2,3)46-33-47(75(4,5)6)36-50(35-46)82-62-31-45(73-80-41-79-42-81-73)32-63-72(62)78(70-58-29-17-27-54-52-23-13-19-43-21-15-25-56(66(43)52)60(68(54)58)39-64(70)82)71-59-30-18-28-55-53-24-14-20-44-22-16-26-57(67(44)53)61(69(55)59)40-65(71)83(63)51-37-48(76(7,8)9)34-49(38-51)77(10,11)12/h13-42H,1-12H3
InChIKeyVIMZOKIQOUMESW-UHFFFAOYSA-N
XLogP18.91
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001072.22
LogP ≤ 518.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 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 with MolForge

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Related Compounds

18,24-bis(3,5-ditert-butylphenyl)-21-(4,6-diphenyl-1,3,5-triazin-2-yl)-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 169072888
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
21-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-18,24-bis(3,5-diphenylphenyl)-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 169073105
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
12,18-bis(3,5-ditert-butylphenyl)-15-pyrimidin-2-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene
CID 169072522
12,18-bis(3,5-ditert-butylphenyl)-15-(3-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 170670051
23-[2,6-bis(3,5-ditert-butylphenyl)-4-pyridinyl]-20,26-bis(4-tert-butylphenyl)-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-tricosaene
CID 169073078
12,18-bis(3,5-ditert-butylphenyl)-15-(4,6-diphenyl-1,3,5-triazin-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene
CID 155588418
19-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-16,22-bis(3,5-ditert-butylphenyl)-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 169073039
20,26-bis(3,5-ditert-butylphenyl)-23-(9-phenylcarbazol-3-yl)-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-tricosaene
CID 170670124
15-dibenzofuran-1-yl-12,18-bis(3,5-ditert-butylphenyl)-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 170670028
16,22-bis(3,5-ditert-butylphenyl)-19-(4,6-diphenyl-1,3,5-triazin-2-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.05,10.017,37.023,36.025,34.028,33]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-heptadecaene
CID 169072732

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1cc(N2c3cc(-c4ncncn4)cc4c3B(c3c2cc2c5cccc6cccc(c7cccc3c72)c65)c2c(cc3c5cccc6cccc(c7cccc2c73)c65)N4c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1.
What is the InChIKey of 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?
The InChIKey is VIMZOKIQOUMESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H66BN5/c1-74(2,3)46-33-47(75(4,5)6)36-50(35-46)82-62-31-45(73-80-41-79-42-81-73)32-63-72(62)78(70-58-29-17-27-54-52-23-13-19-43-21-15-25-56(66(43)52)60(68(54)58)39-64(70)82)71-59-30-18-28-55-53-24-14-20-44-22-16-26-57(67(44)53)61(69(55)59)40-65(71)83(63)51-37-48(76(7,8)9)34-49(38-51)77(10,11)12/h13-42H,1-12H3.
What are the key properties of 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?
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 has a molecular weight of 1072.22 g/mol, XLogP of 18.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169072666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).