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

C77H44BN3O — CID 169073071

IUPAC2-[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
SMILESc1ccc(-c2ccc(N3c4cc(-c5nc6ccccc6o5)cc5c4B(c4cc6c7cccc8cccc(c9cccc(c43)c96)c87)c3cc4c6cccc7cccc(c8cccc(c3N5c3ccc(-c5ccccc5)cc3)c84)c76)cc2)cc1
InChIInChI=1S/C77H44BN3O/c1-3-15-45(16-4-1)47-33-37-52(38-34-47)80-67-41-51(77-79-66-31-7-8-32-69(66)82-77)42-68-74(67)78(64-43-62-58-25-11-21-49-19-9-23-54(70(49)58)56-27-13-29-60(72(56)62)75(64)80)65-44-63-59-26-12-22-50-20-10-24-55(71(50)59)57-28-14-30-61(73(57)63)76(65)81(68)53-39-35-48(36-40-53)46-17-5-2-6-18-46/h1-44H
InChIKeyGVOTYUKFUZPCBA-UHFFFAOYSA-N
MW1038.03 g/mol
LogP19.01
Rot. Bonds5

About 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

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 (PubChem CID 169073071) has the molecular formula C77H44BN3O and a molecular weight of 1038.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID169073071
Molecular FormulaC77H44BN3O
Molecular Weight1038.03 g/mol
Exact Mass1037.36
IUPAC Name2-[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
SMILESc1ccc(-c2ccc(N3c4cc(-c5nc6ccccc6o5)cc5c4B(c4cc6c7cccc8cccc(c9cccc(c43)c96)c87)c3cc4c6cccc7cccc(c8cccc(c3N5c3ccc(-c5ccccc5)cc3)c84)c76)cc2)cc1
InChIInChI=1S/C77H44BN3O/c1-3-15-45(16-4-1)47-33-37-52(38-34-47)80-67-41-51(77-79-66-31-7-8-32-69(66)82-77)42-68-74(67)78(64-43-62-58-25-11-21-49-19-9-23-54(70(49)58)56-27-13-29-60(72(56)62)75(64)80)65-44-63-59-26-12-22-50-20-10-24-55(71(50)59)57-28-14-30-61(73(57)63)76(65)81(68)53-39-35-48(36-40-53)46-17-5-2-6-18-46/h1-44H
InChIKeyGVOTYUKFUZPCBA-UHFFFAOYSA-N
XLogP19.01
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001038.03
LogP ≤ 519.01
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_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

2-(16,22-diphenyl-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.07,12.017,37.023,36.024,33.026,31]heptatriaconta-2(15),3,5,7,9,11,13,17,19,21(37),23(36),24,26,28,30,32,34-heptadecaen-19-yl)-1,3-benzoxazole
CID 169072911
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
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
6-(4,6-diphenylpyrimidin-2-yl)-3,9-bis(4-phenylphenyl)-3,9-diaza-24-boraundecacyclo[28.6.2.211,14.14,24.02,25.010,23.012,21.013,18.027,37.034,38.08,39]hentetraconta-1,4,6,8(39),10,12(21),13(18),14,16,19,22,25,27(37),28,30(38),31,33,35,40-nonadecaene
CID 169072803
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
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
2-[4,18-diphenyl-8,14-bis(4-phenylphenyl)-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]-[1,3]oxazolo[5,4-b]pyridine
CID 155588342
2-[9-(4-phenylphenyl)carbazol-3-yl]-1,3-benzoxazole
CID 59228212
2-(3,5-diphenylphenyl)-1,3-benzoxazole
CID 134237405
19-[4-(3,5-diphenylphenyl)quinazolin-2-yl]-16,22-bis(4-phenylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.05,14.07,12.017,37.023,36.024,33.026,31]heptatriaconta-2(15),3,5,7,9,11,13,17,19,21(37),23(36),24,26,28,30,32,34-heptadecaene
CID 169072669
4,11-ditert-butyl-8-(4-tert-butylphenyl)-19-[4-(4-tert-butylphenyl)phenyl]-14-(2,6-diphenylphenyl)-20-oxa-8,14,18-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),18,22-decaene
CID 163791904
2-[9-phenyl-6-(3-phenylphenyl)carbazol-3-yl]-1,3-benzoxazole
CID 59228196

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2ccc(N3c4cc(-c5nc6ccccc6o5)cc5c4B(c4cc6c7cccc8cccc(c9cccc(c43)c96)c87)c3cc4c6cccc7cccc(c8cccc(c3N5c3ccc(-c5ccccc5)cc3)c84)c76)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is GVOTYUKFUZPCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H44BN3O/c1-3-15-45(16-4-1)47-33-37-52(38-34-47)80-67-41-51(77-79-66-31-7-8-32-69(66)82-77)42-68-74(67)78(64-43-62-58-25-11-21-49-19-9-23-54(70(49)58)56-27-13-29-60(72(56)62)75(64)80)65-44-63-59-26-12-22-50-20-10-24-55(71(50)59)57-28-14-30-61(73(57)63)76(65)81(68)53-39-35-48(36-40-53)46-17-5-2-6-18-46/h1-44H.
What are the key properties of 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?
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 has a molecular weight of 1038.03 g/mol, XLogP of 19.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169073071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).