11,19-di(dibenzofuran-1-yl)-9,9,21,21-tetramethyl-1,29-diaza-11,19-diboranonacyclo[27.3.1.02,10.03,8.012,32.015,31.018,30.020,28.022,27]tritriaconta-2(10),3,5,7,12(32),13,15(31),16,18(30),20(28),22,24,26-tridecaen-33-one

C57H38B2N2O3 — CID 156863318

IUPAC11,19-di(dibenzofuran-1-yl)-9,9,21,21-tetramethyl-1,29-diaza-11,19-diboranonacyclo[27.3.1.02,10.03,8.012,32.015,31.018,30.020,28.022,27]tritriaconta-2(10),3,5,7,12(32),13,15(31),16,18(30),20(28),22,24,26-tridecaen-33-one
SMILESCC1(C)C2=C(c3ccccc31)N1C(=O)N3C4=C(B(c5cccc6oc7ccccc7c56)c5ccc6ccc(c1c6c53)B2c1cccc2oc3ccccc3c12)C(C)(C)c1ccccc14
InChIInChI=1S/C57H38B2N2O3/c1-56(2)36-19-9-5-15-32(36)49-53(56)58(38-21-13-25-44-47(38)34-17-7-11-23-42(34)63-44)40-29-27-31-28-30-41-52-46(31)51(40)60(49)55(62)61(52)50-33-16-6-10-20-37(33)57(3,4)54(50)59(41)39-22-14-26-45-48(39)35-18-8-12-24-43(35)64-45/h5-30H,1-4H3
InChIKeyOWZYDSAYQQMHJJ-UHFFFAOYSA-N
MW820.57 g/mol
LogP11.11
Rot. Bonds2

About 11,19-di(dibenzofuran-1-yl)-9,9,21,21-tetramethyl-1,29-diaza-11,19-diboranonacyclo[27.3.1.02,10.03,8.012,32.015,31.018,30.020,28.022,27]tritriaconta-2(10),3,5,7,12(32),13,15(31),16,18(30),20(28),22,24,26-tridecaen-33-one

11,19-di(dibenzofuran-1-yl)-9,9,21,21-tetramethyl-1,29-diaza-11,19-diboranonacyclo[27.3.1.02,10.03,8.012,32.015,31.018,30.020,28.022,27]tritriaconta-2(10),3,5,7,12(32),13,15(31),16,18(30),20(28),22,24,26-tridecaen-33-one (PubChem CID 156863318) has the molecular formula C57H38B2N2O3 and a molecular weight of 820.57 g/mol. Its IUPAC name is 11,19-di(dibenzofuran-1-yl)-9,9,21,21-tetramethyl-1,29-diaza-11,19-diboranonacyclo[27.3.1.02,10.03,8.012,32.015,31.018,30.020,28.022,27]tritriaconta-2(10),3,5,7,12(32),13,15(31),16,18(30),20(28),22,24,26-tridecaen-33-one.

Molecular Properties

Compound Name11,19-di(dibenzofuran-1-yl)-9,9,21,21-tetramethyl-1,29-diaza-11,19-diboranonacyclo[27.3.1.02,10.03,8.012,32.015,31.018,30.020,28.022,27]tritriaconta-2(10),3,5,7,12(32),13,15(31),16,18(30),20(28),22,24,26-tridecaen-33-one
PubChem CID156863318
Molecular FormulaC57H38B2N2O3
Molecular Weight820.57 g/mol
Exact Mass820.31
IUPAC Name11,19-di(dibenzofuran-1-yl)-9,9,21,21-tetramethyl-1,29-diaza-11,19-diboranonacyclo[27.3.1.02,10.03,8.012,32.015,31.018,30.020,28.022,27]tritriaconta-2(10),3,5,7,12(32),13,15(31),16,18(30),20(28),22,24,26-tridecaen-33-one
SMILESCC1(C)C2=C(c3ccccc31)N1C(=O)N3C4=C(B(c5cccc6oc7ccccc7c56)c5ccc6ccc(c1c6c53)B2c1cccc2oc3ccccc3c12)C(C)(C)c1ccccc14
InChIInChI=1S/C57H38B2N2O3/c1-56(2)36-19-9-5-15-32(36)49-53(56)58(38-21-13-25-44-47(38)34-17-7-11-23-42(34)63-44)40-29-27-31-28-30-41-52-46(31)51(40)60(49)55(62)61(52)50-33-16-6-10-20-37(33)57(3,4)54(50)59(41)39-22-14-26-45-48(39)35-18-8-12-24-43(35)64-45/h5-30H,1-4H3
InChIKeyOWZYDSAYQQMHJJ-UHFFFAOYSA-N
XLogP11.11
TPSA49.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.57
LogP ≤ 511.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 11,19-di(dibenzofuran-1-yl)-9,9,21,21-tetramethyl-1,29-diaza-11,19-diboranonacyclo[27.3.1.02,10.03,8.012,32.015,31.018,30.020,28.022,27]tritriaconta-2(10),3,5,7,12(32),13,15(31),16,18(30),20(28),22,24,26-tridecaen-33-one with MolForge

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Related Compounds

11,19-bis(2,4,6-trimethylphenyl)-9,21-dioxa-1,29-diaza-11,19-diboranonacyclo[27.3.1.02,10.03,8.012,32.015,31.018,30.020,28.022,27]tritriaconta-2(10),3,5,7,12(32),13,15(31),16,18(30),20(28),22,24,26-tridecaen-33-one
CID 156863235
15-(2-phenylphenyl)-24-(9,9'-spirobi[fluorene]-4-yl)-11-oxa-1,24-diaza-15-boraheptacyclo[17.6.2.02,14.04,12.05,10.016,26.023,27]heptacosa-2,4(12),5,7,9,13,16(26),17,19(27),20,22-undecaen-25-one
CID 156863250
11-dibenzofuran-1-yl-20-oxa-9-thia-1-aza-11-borahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-2(10),3,5,7,12(22),13,15(23),16,18-nonaen-21-one
CID 163254128
23,23-dimethyl-3-oxahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17,19,21-undecaene
CID 118545802
18,18-dimethyl-9-oxahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
CID 130211729
1-[10-(9,9-dimethylfluoren-4-yl)-8-naphtho[2,1-b][1]benzofuran-1-ylanthracen-1-yl]naphtho[2,1-b][1]benzofuran
CID 155334387
1-(9,9-dimethylfluoren-2-yl)dibenzofuran
CID 135131462
N-(2-dibenzofuran-1-ylphenyl)-N-(9,9-dimethylfluoren-4-yl)-9,9-dimethylfluoren-4-amine
CID 139568033
23-dibenzofuran-1-yl-30,30-dimethyl-9-oxa-23,37-diaza-24-boradecacyclo[22.13.1.125,29.02,10.03,8.012,38.013,22.015,20.031,36.037,39]nonatriaconta-1(38),2(10),3,5,7,11,13,15,17,19,21,25(39),26,28,31,33,35-heptadecaene
CID 174129706
8-[4-(9,9-dimethylfluoren-2-yl)phenyl]-14-(4-naphtho[2,1-b][1]benzofuran-10-ylphenyl)-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 162702352
2-dibenzofuran-1-yl-29,29-dimethyl-2,22-diaza-1-boranonacyclo[19.13.1.122,30.03,12.06,11.013,35.014,19.023,28.034,36]hexatriaconta-3(12),4,6,8,10,13(35),14,16,18,20,23,25,27,30,32,34(36)-hexadecaene
CID 174016104
9,9,20,20-tetramethyl-27-phenyl-36-oxa-13,27-diaza-26-boraundecacyclo[24.14.1.113,21.02,10.03,8.012,41.014,19.028,40.029,37.030,35.025,42]dotetraconta-1,3,5,7,10,12(41),14,16,18,21,23,25(42),28(40),29(37),30,32,34,38-octadecaene
CID 174140050

Frequently Asked Questions

What is the IUPAC name of 11,19-di(dibenzofuran-1-yl)-9,9,21,21-tetramethyl-1,29-diaza-11,19-diboranonacyclo[27.3.1.02,10.03,8.012,32.015,31.018,30.020,28.022,27]tritriaconta-2(10),3,5,7,12(32),13,15(31),16,18(30),20(28),22,24,26-tridecaen-33-one?
The IUPAC name of 11,19-di(dibenzofuran-1-yl)-9,9,21,21-tetramethyl-1,29-diaza-11,19-diboranonacyclo[27.3.1.02,10.03,8.012,32.015,31.018,30.020,28.022,27]tritriaconta-2(10),3,5,7,12(32),13,15(31),16,18(30),20(28),22,24,26-tridecaen-33-one (CID 156863318) is 11,19-di(dibenzofuran-1-yl)-9,9,21,21-tetramethyl-1,29-diaza-11,19-diboranonacyclo[27.3.1.02,10.03,8.012,32.015,31.018,30.020,28.022,27]tritriaconta-2(10),3,5,7,12(32),13,15(31),16,18(30),20(28),22,24,26-tridecaen-33-one.
What is the SMILES notation for 11,19-di(dibenzofuran-1-yl)-9,9,21,21-tetramethyl-1,29-diaza-11,19-diboranonacyclo[27.3.1.02,10.03,8.012,32.015,31.018,30.020,28.022,27]tritriaconta-2(10),3,5,7,12(32),13,15(31),16,18(30),20(28),22,24,26-tridecaen-33-one?
The canonical SMILES for 11,19-di(dibenzofuran-1-yl)-9,9,21,21-tetramethyl-1,29-diaza-11,19-diboranonacyclo[27.3.1.02,10.03,8.012,32.015,31.018,30.020,28.022,27]tritriaconta-2(10),3,5,7,12(32),13,15(31),16,18(30),20(28),22,24,26-tridecaen-33-one is CC1(C)C2=C(c3ccccc31)N1C(=O)N3C4=C(B(c5cccc6oc7ccccc7c56)c5ccc6ccc(c1c6c53)B2c1cccc2oc3ccccc3c12)C(C)(C)c1ccccc14.
What is the InChIKey of 11,19-di(dibenzofuran-1-yl)-9,9,21,21-tetramethyl-1,29-diaza-11,19-diboranonacyclo[27.3.1.02,10.03,8.012,32.015,31.018,30.020,28.022,27]tritriaconta-2(10),3,5,7,12(32),13,15(31),16,18(30),20(28),22,24,26-tridecaen-33-one?
The InChIKey is OWZYDSAYQQMHJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H38B2N2O3/c1-56(2)36-19-9-5-15-32(36)49-53(56)58(38-21-13-25-44-47(38)34-17-7-11-23-42(34)63-44)40-29-27-31-28-30-41-52-46(31)51(40)60(49)55(62)61(52)50-33-16-6-10-20-37(33)57(3,4)54(50)59(41)39-22-14-26-45-48(39)35-18-8-12-24-43(35)64-45/h5-30H,1-4H3.
What are the key properties of 11,19-di(dibenzofuran-1-yl)-9,9,21,21-tetramethyl-1,29-diaza-11,19-diboranonacyclo[27.3.1.02,10.03,8.012,32.015,31.018,30.020,28.022,27]tritriaconta-2(10),3,5,7,12(32),13,15(31),16,18(30),20(28),22,24,26-tridecaen-33-one?
11,19-di(dibenzofuran-1-yl)-9,9,21,21-tetramethyl-1,29-diaza-11,19-diboranonacyclo[27.3.1.02,10.03,8.012,32.015,31.018,30.020,28.022,27]tritriaconta-2(10),3,5,7,12(32),13,15(31),16,18(30),20(28),22,24,26-tridecaen-33-one has a molecular weight of 820.57 g/mol, XLogP of 11.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11,19-di(dibenzofuran-1-yl)-9,9,21,21-tetramethyl-1,29-diaza-11,19-diboranonacyclo[27.3.1.02,10.03,8.012,32.015,31.018,30.020,28.022,27]tritriaconta-2(10),3,5,7,12(32),13,15(31),16,18(30),20(28),22,24,26-tridecaen-33-one is sourced from PubChem (CID 156863318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).