7-(4-dibenzofuran-3-ylphenyl)-16,26-diethyl-25-hydroxy-21-azanonacyclo[24.2.2.213,16.15,21.02,24.04,22.010,20.012,18.09,31]tritriaconta-2(24),3,5(31),6,8,10,12(18),19,22-nonaen-17-one

C54H47NO3 — CID 167124623

IUPAC7-(4-dibenzofuran-3-ylphenyl)-16,26-diethyl-25-hydroxy-21-azanonacyclo[24.2.2.213,16.15,21.02,24.04,22.010,20.012,18.09,31]tritriaconta-2(24),3,5(31),6,8,10,12(18),19,22-nonaen-17-one
SMILESCCC12CCC(CC1)c1cc3c4cc(-c5ccc(-c6ccc7c(c6)oc6ccccc67)cc5)cc5c6cc7c(cc6n(c3cc1C2=O)c45)C(O)C1(CC)CCC7CC1
InChIInChI=1S/C54H47NO3/c1-3-53-19-15-32(16-20-53)38-26-40-42-23-35(31-11-9-30(10-12-31)34-13-14-37-36-7-5-6-8-48(36)58-49(37)25-34)24-43-41-27-39-33-17-21-54(4-2,22-18-33)52(57)45(39)29-47(41)55(50(42)43)46(40)28-44(38)51(53)56/h5-14,23-29,32-33,51,56H,3-4,15-22H2,1-2H3
InChIKeyMJXCVUVNCYDHHS-UHFFFAOYSA-N
MW757.97 g/mol
LogP14.42
Rot. Bonds4

About 7-(4-dibenzofuran-3-ylphenyl)-16,26-diethyl-25-hydroxy-21-azanonacyclo[24.2.2.213,16.15,21.02,24.04,22.010,20.012,18.09,31]tritriaconta-2(24),3,5(31),6,8,10,12(18),19,22-nonaen-17-one

7-(4-dibenzofuran-3-ylphenyl)-16,26-diethyl-25-hydroxy-21-azanonacyclo[24.2.2.213,16.15,21.02,24.04,22.010,20.012,18.09,31]tritriaconta-2(24),3,5(31),6,8,10,12(18),19,22-nonaen-17-one (PubChem CID 167124623) has the molecular formula C54H47NO3 and a molecular weight of 757.97 g/mol. Its IUPAC name is 7-(4-dibenzofuran-3-ylphenyl)-16,26-diethyl-25-hydroxy-21-azanonacyclo[24.2.2.213,16.15,21.02,24.04,22.010,20.012,18.09,31]tritriaconta-2(24),3,5(31),6,8,10,12(18),19,22-nonaen-17-one.

Molecular Properties

Compound Name7-(4-dibenzofuran-3-ylphenyl)-16,26-diethyl-25-hydroxy-21-azanonacyclo[24.2.2.213,16.15,21.02,24.04,22.010,20.012,18.09,31]tritriaconta-2(24),3,5(31),6,8,10,12(18),19,22-nonaen-17-one
PubChem CID167124623
Molecular FormulaC54H47NO3
Molecular Weight757.97 g/mol
Exact Mass757.36
IUPAC Name7-(4-dibenzofuran-3-ylphenyl)-16,26-diethyl-25-hydroxy-21-azanonacyclo[24.2.2.213,16.15,21.02,24.04,22.010,20.012,18.09,31]tritriaconta-2(24),3,5(31),6,8,10,12(18),19,22-nonaen-17-one
SMILESCCC12CCC(CC1)c1cc3c4cc(-c5ccc(-c6ccc7c(c6)oc6ccccc67)cc5)cc5c6cc7c(cc6n(c3cc1C2=O)c45)C(O)C1(CC)CCC7CC1
InChIInChI=1S/C54H47NO3/c1-3-53-19-15-32(16-20-53)38-26-40-42-23-35(31-11-9-30(10-12-31)34-13-14-37-36-7-5-6-8-48(36)58-49(37)25-34)24-43-41-27-39-33-17-21-54(4-2,22-18-33)52(57)45(39)29-47(41)55(50(42)43)46(40)28-44(38)51(53)56/h5-14,23-29,32-33,51,56H,3-4,15-22H2,1-2H3
InChIKeyMJXCVUVNCYDHHS-UHFFFAOYSA-N
XLogP14.42
TPSA54.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.97
LogP ≤ 514.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-(4-dibenzofuran-3-ylphenyl)-16,26-diethyl-25-hydroxy-21-azanonacyclo[24.2.2.213,16.15,21.02,24.04,22.010,20.012,18.09,31]tritriaconta-2(24),3,5(31),6,8,10,12(18),19,22-nonaen-17-one with MolForge

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Related Compounds

18-dibenzofuran-3-yl-12,12,24,24-tetramethyl-1-azanonacyclo[18.14.1.02,15.04,13.06,11.016,35.021,34.023,32.025,30]pentatriaconta-2,4(13),6,8,10,14,16,18,20(35),21,23(32),25,27,29,33-pentadecaene-5,31-dione
CID 164528448
11-dibenzofuran-2-yl-5,17-diphenyl-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14(19),15,17-nonaene-2,20-dione
CID 118390329
11-dibenzofuran-2-yl-6,16-diphenyl-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14(19),15,17-nonaene-2,20-dione
CID 118390318
N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)phenyl]-4-(4-carbazol-9-ylphenyl)-N-(4-dibenzofuran-3-ylphenyl)aniline
CID 118188151
17-dibenzofuran-3-yl-1,4-diazaundecacyclo[17.13.1.16,10.18,12.122,26.124,28.02,14.05,13.015,33.020,32.021,29]heptatriaconta-2,4,13,15,17,19(33),20(32),21(29),30-nonaene
CID 171402894
6,46-bis(2,2-dimethylpropyl)-47-hydroxy-26-(4-phenyldibenzofuran-3-yl)-1-azapentadecacyclo[26.22.1.02,23.04,21.06,13.07,12.013,20.014,19.024,51.029,50.031,48.032,39.033,38.039,46.040,45]henpentaconta-2,4(21),7,9,11,14,16,18,22,24,26,28(51),29,31(48),33,35,37,40,42,44,49-henicosaen-5-one
CID 164528351
5-(9-dibenzofuran-3-ylcarbazol-3-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 122594946
N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)phenyl]-N-(4-dibenzofuran-3-ylphenyl)-4-(4-phenylphenyl)aniline
CID 118963196
N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)phenyl]-N-(4-dibenzofuran-3-ylphenyl)-4-triphenylen-2-ylaniline
CID 118180041
6,21-di(dibenzofuran-3-yl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1,3(8),4,6,10,12,14,16(32),17(31),18(23),19,21,25,27,29-pentadecaene
CID 154591200
25,25,27,27-tetramethyl-42-oxo-32-(2,4,6-triethylphenyl)-14-oxa-20,38-diazatetradecacyclo[41.2.2.15,16.120,30.02,41.04,39.07,15.08,13.017,37.019,35.021,29.024,28.034,48.038,49]nonatetraconta-2(41),3,5(49),6,8,10,12,15,17(37),18,21(29),22,24(28),30,32,34(48),35,39-octadecaene-23-carbonitrile
CID 169156640
1,27,30,40-tetramethyl-7,17-dioxa-35-azatridecacyclo[38.2.2.227,30.15,35.02,38.04,36.06,21.08,20.010,18.011,16.024,34.026,32.023,45]heptatetraconta-2(38),3,5(45),6(21),8(20),9,11,13,15,18,22,24,26(32),33,36-pentadecaene-31,39-dione
CID 167124729

Frequently Asked Questions

What is the IUPAC name of 7-(4-dibenzofuran-3-ylphenyl)-16,26-diethyl-25-hydroxy-21-azanonacyclo[24.2.2.213,16.15,21.02,24.04,22.010,20.012,18.09,31]tritriaconta-2(24),3,5(31),6,8,10,12(18),19,22-nonaen-17-one?
The IUPAC name of 7-(4-dibenzofuran-3-ylphenyl)-16,26-diethyl-25-hydroxy-21-azanonacyclo[24.2.2.213,16.15,21.02,24.04,22.010,20.012,18.09,31]tritriaconta-2(24),3,5(31),6,8,10,12(18),19,22-nonaen-17-one (CID 167124623) is 7-(4-dibenzofuran-3-ylphenyl)-16,26-diethyl-25-hydroxy-21-azanonacyclo[24.2.2.213,16.15,21.02,24.04,22.010,20.012,18.09,31]tritriaconta-2(24),3,5(31),6,8,10,12(18),19,22-nonaen-17-one.
What is the SMILES notation for 7-(4-dibenzofuran-3-ylphenyl)-16,26-diethyl-25-hydroxy-21-azanonacyclo[24.2.2.213,16.15,21.02,24.04,22.010,20.012,18.09,31]tritriaconta-2(24),3,5(31),6,8,10,12(18),19,22-nonaen-17-one?
The canonical SMILES for 7-(4-dibenzofuran-3-ylphenyl)-16,26-diethyl-25-hydroxy-21-azanonacyclo[24.2.2.213,16.15,21.02,24.04,22.010,20.012,18.09,31]tritriaconta-2(24),3,5(31),6,8,10,12(18),19,22-nonaen-17-one is CCC12CCC(CC1)c1cc3c4cc(-c5ccc(-c6ccc7c(c6)oc6ccccc67)cc5)cc5c6cc7c(cc6n(c3cc1C2=O)c45)C(O)C1(CC)CCC7CC1.
What is the InChIKey of 7-(4-dibenzofuran-3-ylphenyl)-16,26-diethyl-25-hydroxy-21-azanonacyclo[24.2.2.213,16.15,21.02,24.04,22.010,20.012,18.09,31]tritriaconta-2(24),3,5(31),6,8,10,12(18),19,22-nonaen-17-one?
The InChIKey is MJXCVUVNCYDHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H47NO3/c1-3-53-19-15-32(16-20-53)38-26-40-42-23-35(31-11-9-30(10-12-31)34-13-14-37-36-7-5-6-8-48(36)58-49(37)25-34)24-43-41-27-39-33-17-21-54(4-2,22-18-33)52(57)45(39)29-47(41)55(50(42)43)46(40)28-44(38)51(53)56/h5-14,23-29,32-33,51,56H,3-4,15-22H2,1-2H3.
What are the key properties of 7-(4-dibenzofuran-3-ylphenyl)-16,26-diethyl-25-hydroxy-21-azanonacyclo[24.2.2.213,16.15,21.02,24.04,22.010,20.012,18.09,31]tritriaconta-2(24),3,5(31),6,8,10,12(18),19,22-nonaen-17-one?
7-(4-dibenzofuran-3-ylphenyl)-16,26-diethyl-25-hydroxy-21-azanonacyclo[24.2.2.213,16.15,21.02,24.04,22.010,20.012,18.09,31]tritriaconta-2(24),3,5(31),6,8,10,12(18),19,22-nonaen-17-one has a molecular weight of 757.97 g/mol, XLogP of 14.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-dibenzofuran-3-ylphenyl)-16,26-diethyl-25-hydroxy-21-azanonacyclo[24.2.2.213,16.15,21.02,24.04,22.010,20.012,18.09,31]tritriaconta-2(24),3,5(31),6,8,10,12(18),19,22-nonaen-17-one is sourced from PubChem (CID 167124623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).