7-(1,3-diphenyldibenzofuran-4-yl)-1,13,20,30-tetramethyl-25-azatridecacyclo[28.6.6.613,20.15,25.02,28.04,26.010,24.012,22.014,19.031,36.037,42.09,43.044,49]nonatetraconta-2(28),3,5,7,9(43),10,12(22),14,16,18,23,26,31,33,35,37,39,41,44,46,48-henicosaene-21,29-dione

C76H49NO3 — CID 167125422

IUPAC7-(1,3-diphenyldibenzofuran-4-yl)-1,13,20,30-tetramethyl-25-azatridecacyclo[28.6.6.613,20.15,25.02,28.04,26.010,24.012,22.014,19.031,36.037,42.09,43.044,49]nonatetraconta-2(28),3,5,7,9(43),10,12(22),14,16,18,23,26,31,33,35,37,39,41,44,46,48-henicosaene-21,29-dione
SMILESCC12C(=O)c3cc4c(cc3C(C)(c3ccccc31)c1ccccc12)c1cc(-c2c(-c3ccccc3)cc(-c3ccccc3)c3c2oc2ccccc23)cc2c3cc5c(cc3n4c12)C(=O)C1(C)c2ccccc2C5(C)c2ccccc21
InChIInChI=1S/C76H49NO3/c1-73-54-26-12-16-30-58(54)75(3,59-31-17-13-27-55(59)73)71(78)52-40-64-48(38-62(52)73)50-35-44(67-46(42-21-7-5-8-22-42)37-47(43-23-9-6-10-24-43)68-45-25-11-20-34-66(45)80-70(67)68)36-51-49-39-63-53(41-65(49)77(64)69(50)51)72(79)76(4)60-32-18-14-28-56(60)74(63,2)57-29-15-19-33-61(57)76/h5-41H,1-4H3
InChIKeyJSXRFPXZXXCVPX-UHFFFAOYSA-N
MW1024.23 g/mol
LogP18.08
Rot. Bonds3

About 7-(1,3-diphenyldibenzofuran-4-yl)-1,13,20,30-tetramethyl-25-azatridecacyclo[28.6.6.613,20.15,25.02,28.04,26.010,24.012,22.014,19.031,36.037,42.09,43.044,49]nonatetraconta-2(28),3,5,7,9(43),10,12(22),14,16,18,23,26,31,33,35,37,39,41,44,46,48-henicosaene-21,29-dione

7-(1,3-diphenyldibenzofuran-4-yl)-1,13,20,30-tetramethyl-25-azatridecacyclo[28.6.6.613,20.15,25.02,28.04,26.010,24.012,22.014,19.031,36.037,42.09,43.044,49]nonatetraconta-2(28),3,5,7,9(43),10,12(22),14,16,18,23,26,31,33,35,37,39,41,44,46,48-henicosaene-21,29-dione (PubChem CID 167125422) has the molecular formula C76H49NO3 and a molecular weight of 1024.23 g/mol. Its IUPAC name is 7-(1,3-diphenyldibenzofuran-4-yl)-1,13,20,30-tetramethyl-25-azatridecacyclo[28.6.6.613,20.15,25.02,28.04,26.010,24.012,22.014,19.031,36.037,42.09,43.044,49]nonatetraconta-2(28),3,5,7,9(43),10,12(22),14,16,18,23,26,31,33,35,37,39,41,44,46,48-henicosaene-21,29-dione.

Molecular Properties

Compound Name7-(1,3-diphenyldibenzofuran-4-yl)-1,13,20,30-tetramethyl-25-azatridecacyclo[28.6.6.613,20.15,25.02,28.04,26.010,24.012,22.014,19.031,36.037,42.09,43.044,49]nonatetraconta-2(28),3,5,7,9(43),10,12(22),14,16,18,23,26,31,33,35,37,39,41,44,46,48-henicosaene-21,29-dione
PubChem CID167125422
Molecular FormulaC76H49NO3
Molecular Weight1024.23 g/mol
Exact Mass1023.37
IUPAC Name7-(1,3-diphenyldibenzofuran-4-yl)-1,13,20,30-tetramethyl-25-azatridecacyclo[28.6.6.613,20.15,25.02,28.04,26.010,24.012,22.014,19.031,36.037,42.09,43.044,49]nonatetraconta-2(28),3,5,7,9(43),10,12(22),14,16,18,23,26,31,33,35,37,39,41,44,46,48-henicosaene-21,29-dione
SMILESCC12C(=O)c3cc4c(cc3C(C)(c3ccccc31)c1ccccc12)c1cc(-c2c(-c3ccccc3)cc(-c3ccccc3)c3c2oc2ccccc23)cc2c3cc5c(cc3n4c12)C(=O)C1(C)c2ccccc2C5(C)c2ccccc21
InChIInChI=1S/C76H49NO3/c1-73-54-26-12-16-30-58(54)75(3,59-31-17-13-27-55(59)73)71(78)52-40-64-48(38-62(52)73)50-35-44(67-46(42-21-7-5-8-22-42)37-47(43-23-9-6-10-24-43)68-45-25-11-20-34-66(45)80-70(67)68)36-51-49-39-63-53(41-65(49)77(64)69(50)51)72(79)76(4)60-32-18-14-28-56(60)74(63,2)57-29-15-19-33-61(57)76/h5-41H,1-4H3
InChIKeyJSXRFPXZXXCVPX-UHFFFAOYSA-N
XLogP18.08
TPSA51.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001024.23
LogP ≤ 518.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7-(1,3-diphenyldibenzofuran-4-yl)-1,13,20,30-tetramethyl-25-azatridecacyclo[28.6.6.613,20.15,25.02,28.04,26.010,24.012,22.014,19.031,36.037,42.09,43.044,49]nonatetraconta-2(28),3,5,7,9(43),10,12(22),14,16,18,23,26,31,33,35,37,39,41,44,46,48-henicosaene-21,29-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,27,34,44-tetramethyl-6-phenyl-8-oxa-39-azatetradecacyclo[42.2.2.15,16.02,42.04,40.07,15.09,14.017,38.019,36.020,27.020,34.021,26.028,33.039,49]nonatetraconta-2(42),3,5(49),6,9,11,13,15,17,19(36),21,23,25,28,30,32,37,40-octadecaene-35,43-dione
CID 164528273
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
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
16-[4-(5-dibenzofuran-4-yl-19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-10-yl)dibenzofuran-1-yl]-5,10-bis(9,9-dimethylfluoren-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13(18),14,16-nonaen-19-one
CID 146620727
9-chloro-7,7-dimethyl-5-phenylfluoreno[4,3-b][1]benzofuran
CID 138569742
N-(7,7-dimethyl-5-phenylfluoreno[5,6-b][1]benzofuran-9-yl)-7,7-dimethyl-5-phenyl-N-(4-phenylphenyl)fluoreno[5,6-b][1]benzofuran-9-amine
CID 155088779
1,18,18,19,19,36-hexamethyl-11-phenyl-13,31-diazadodecacyclo[34.2.2.15,9.113,23.02,34.04,32.010,30.012,28.014,22.016,20.027,41.031,42]dotetraconta-2(34),3,5(42),6,8,10(30),11,14,16(20),21,23(41),24,26,28,32-pentadecaene-17,35-dione
CID 169156685
4-dibenzofuran-2-yl-1-(10-phenylanthracen-9-yl)dibenzofuran;4-(9,9-dimethylfluoren-2-yl)-1-(10-phenylanthracen-9-yl)dibenzofuran;1-(10-phenylanthracen-9-yl)-4-(4-phenylphenyl)dibenzofuran
CID 158249190
12-phenyl-6-(9-phenylcarbazol-3-yl)-[1]benzofuro[2,3-a]carbazole
CID 134530273
29,29-dimethyl-3-oxa-19-azanonacyclo[17.13.1.02,10.04,9.012,33.013,18.020,32.022,30.023,28]tritriaconta-1(33),2(10),4,6,8,11,13,15,17,20,22(30),23,25,27,31-pentadecaene
CID 146376220
7-(4-tert-butyl-2,6-diphenylphenyl)-1,28-dimethyl-23-azadecacyclo[26.2.2.15,23.112,16.114,18.02,26.04,24.010,22.011,19.09,33]pentatriaconta-2(26),3,5(33),6,8,10(22),11(19),20,24-nonaen-27-one
CID 164528373
26-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,5-dimethyl-15-phenyl-18-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(27),2,4(12),6,8,10,13,16,19,21,23,25-dodecaene
CID 163596860

Frequently Asked Questions

What is the IUPAC name of 7-(1,3-diphenyldibenzofuran-4-yl)-1,13,20,30-tetramethyl-25-azatridecacyclo[28.6.6.613,20.15,25.02,28.04,26.010,24.012,22.014,19.031,36.037,42.09,43.044,49]nonatetraconta-2(28),3,5,7,9(43),10,12(22),14,16,18,23,26,31,33,35,37,39,41,44,46,48-henicosaene-21,29-dione?
The IUPAC name of 7-(1,3-diphenyldibenzofuran-4-yl)-1,13,20,30-tetramethyl-25-azatridecacyclo[28.6.6.613,20.15,25.02,28.04,26.010,24.012,22.014,19.031,36.037,42.09,43.044,49]nonatetraconta-2(28),3,5,7,9(43),10,12(22),14,16,18,23,26,31,33,35,37,39,41,44,46,48-henicosaene-21,29-dione (CID 167125422) is 7-(1,3-diphenyldibenzofuran-4-yl)-1,13,20,30-tetramethyl-25-azatridecacyclo[28.6.6.613,20.15,25.02,28.04,26.010,24.012,22.014,19.031,36.037,42.09,43.044,49]nonatetraconta-2(28),3,5,7,9(43),10,12(22),14,16,18,23,26,31,33,35,37,39,41,44,46,48-henicosaene-21,29-dione.
What is the SMILES notation for 7-(1,3-diphenyldibenzofuran-4-yl)-1,13,20,30-tetramethyl-25-azatridecacyclo[28.6.6.613,20.15,25.02,28.04,26.010,24.012,22.014,19.031,36.037,42.09,43.044,49]nonatetraconta-2(28),3,5,7,9(43),10,12(22),14,16,18,23,26,31,33,35,37,39,41,44,46,48-henicosaene-21,29-dione?
The canonical SMILES for 7-(1,3-diphenyldibenzofuran-4-yl)-1,13,20,30-tetramethyl-25-azatridecacyclo[28.6.6.613,20.15,25.02,28.04,26.010,24.012,22.014,19.031,36.037,42.09,43.044,49]nonatetraconta-2(28),3,5,7,9(43),10,12(22),14,16,18,23,26,31,33,35,37,39,41,44,46,48-henicosaene-21,29-dione is CC12C(=O)c3cc4c(cc3C(C)(c3ccccc31)c1ccccc12)c1cc(-c2c(-c3ccccc3)cc(-c3ccccc3)c3c2oc2ccccc23)cc2c3cc5c(cc3n4c12)C(=O)C1(C)c2ccccc2C5(C)c2ccccc21.
What is the InChIKey of 7-(1,3-diphenyldibenzofuran-4-yl)-1,13,20,30-tetramethyl-25-azatridecacyclo[28.6.6.613,20.15,25.02,28.04,26.010,24.012,22.014,19.031,36.037,42.09,43.044,49]nonatetraconta-2(28),3,5,7,9(43),10,12(22),14,16,18,23,26,31,33,35,37,39,41,44,46,48-henicosaene-21,29-dione?
The InChIKey is JSXRFPXZXXCVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H49NO3/c1-73-54-26-12-16-30-58(54)75(3,59-31-17-13-27-55(59)73)71(78)52-40-64-48(38-62(52)73)50-35-44(67-46(42-21-7-5-8-22-42)37-47(43-23-9-6-10-24-43)68-45-25-11-20-34-66(45)80-70(67)68)36-51-49-39-63-53(41-65(49)77(64)69(50)51)72(79)76(4)60-32-18-14-28-56(60)74(63,2)57-29-15-19-33-61(57)76/h5-41H,1-4H3.
What are the key properties of 7-(1,3-diphenyldibenzofuran-4-yl)-1,13,20,30-tetramethyl-25-azatridecacyclo[28.6.6.613,20.15,25.02,28.04,26.010,24.012,22.014,19.031,36.037,42.09,43.044,49]nonatetraconta-2(28),3,5,7,9(43),10,12(22),14,16,18,23,26,31,33,35,37,39,41,44,46,48-henicosaene-21,29-dione?
7-(1,3-diphenyldibenzofuran-4-yl)-1,13,20,30-tetramethyl-25-azatridecacyclo[28.6.6.613,20.15,25.02,28.04,26.010,24.012,22.014,19.031,36.037,42.09,43.044,49]nonatetraconta-2(28),3,5,7,9(43),10,12(22),14,16,18,23,26,31,33,35,37,39,41,44,46,48-henicosaene-21,29-dione has a molecular weight of 1024.23 g/mol, XLogP of 18.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,3-diphenyldibenzofuran-4-yl)-1,13,20,30-tetramethyl-25-azatridecacyclo[28.6.6.613,20.15,25.02,28.04,26.010,24.012,22.014,19.031,36.037,42.09,43.044,49]nonatetraconta-2(28),3,5,7,9(43),10,12(22),14,16,18,23,26,31,33,35,37,39,41,44,46,48-henicosaene-21,29-dione is sourced from PubChem (CID 167125422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).