3,9-bis(4-methoxyphenyl)-5,7-dioxo-6-(2,3,4,5,6-pentafluorophenyl)-6-azapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(19),2,4(8),9,11,13,15,17-octaene-14,16-dicarbonitrile

C40H18F5N3O4 — CID 102264405

IUPAC3,9-bis(4-methoxyphenyl)-5,7-dioxo-6-(2,3,4,5,6-pentafluorophenyl)-6-azapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(19),2,4(8),9,11,13,15,17-octaene-14,16-dicarbonitrile
SMILESCOc1ccc(-c2c3c(c(-c4ccc(OC)cc4)c4c2-c2ccc(C#N)c5c(C#N)ccc-4c25)C(=O)N(c2c(F)c(F)c(F)c(F)c2F)C3=O)cc1
InChIInChI=1S/C40H18F5N3O4/c1-51-21-9-3-17(4-10-21)26-29-23-13-7-19(15-46)25-20(16-47)8-14-24(28(23)25)30(29)27(18-5-11-22(52-2)12-6-18)32-31(26)39(49)48(40(32)50)38-36(44)34(42)33(41)35(43)37(38)45/h3-14H,1-2H3
InChIKeyXAABJEYCQBOMTA-UHFFFAOYSA-N
MW699.59 g/mol
LogP9.08
Rot. Bonds5

About 3,9-bis(4-methoxyphenyl)-5,7-dioxo-6-(2,3,4,5,6-pentafluorophenyl)-6-azapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(19),2,4(8),9,11,13,15,17-octaene-14,16-dicarbonitrile

3,9-bis(4-methoxyphenyl)-5,7-dioxo-6-(2,3,4,5,6-pentafluorophenyl)-6-azapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(19),2,4(8),9,11,13,15,17-octaene-14,16-dicarbonitrile (PubChem CID 102264405) has the molecular formula C40H18F5N3O4 and a molecular weight of 699.59 g/mol. Its IUPAC name is 3,9-bis(4-methoxyphenyl)-5,7-dioxo-6-(2,3,4,5,6-pentafluorophenyl)-6-azapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(19),2,4(8),9,11,13,15,17-octaene-14,16-dicarbonitrile.

Molecular Properties

Compound Name3,9-bis(4-methoxyphenyl)-5,7-dioxo-6-(2,3,4,5,6-pentafluorophenyl)-6-azapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(19),2,4(8),9,11,13,15,17-octaene-14,16-dicarbonitrile
PubChem CID102264405
Molecular FormulaC40H18F5N3O4
Molecular Weight699.59 g/mol
Exact Mass699.12
IUPAC Name3,9-bis(4-methoxyphenyl)-5,7-dioxo-6-(2,3,4,5,6-pentafluorophenyl)-6-azapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(19),2,4(8),9,11,13,15,17-octaene-14,16-dicarbonitrile
SMILESCOc1ccc(-c2c3c(c(-c4ccc(OC)cc4)c4c2-c2ccc(C#N)c5c(C#N)ccc-4c25)C(=O)N(c2c(F)c(F)c(F)c(F)c2F)C3=O)cc1
InChIInChI=1S/C40H18F5N3O4/c1-51-21-9-3-17(4-10-21)26-29-23-13-7-19(15-46)25-20(16-47)8-14-24(28(23)25)30(29)27(18-5-11-22(52-2)12-6-18)32-31(26)39(49)48(40(32)50)38-36(44)34(42)33(41)35(43)37(38)45/h3-14H,1-2H3
InChIKeyXAABJEYCQBOMTA-UHFFFAOYSA-N
XLogP9.08
TPSA103.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.59
LogP ≤ 59.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3,9-bis(4-methoxyphenyl)-5,7-dioxo-6-(2,3,4,5,6-pentafluorophenyl)-6-azapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(19),2,4(8),9,11,13,15,17-octaene-14,16-dicarbonitrile with MolForge

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Related Compounds

3,9-Bis(4-methoxyphenyl)-6-(2,3,4,5,6-pentafluorophenyl)-6-azapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,11,13,15(19),16-octaene-5,7-dione
CID 102264400
3,9-Bis(4-methoxyphenyl)-5,7-dioxo-6-(2,3,4,5,6-pentafluorophenyl)-6-azapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,11(19),12,14,16-octaene-14-carbonitrile
CID 102264404
7-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-2-methylisoindolo[5,6-f]isoindole-1,3,6,8-tetrone
CID 56614906
5-[2-[2-[4-[4-[9-[4-[4-(Dimethylamino)phenoxy]phenyl]fluoren-9-yl]phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione
CID 89272597
5-[2-[(2R)-2-(3,3-dimethylbutyl)-1,3-dioxoinden-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]isoindole-1,3-dione
CID 163553782
18-(4-Fluorophenyl)-5-(4-methoxyphenyl)-21,24,24-trimethyl-5-phenyl-6-oxa-18-azahexacyclo[12.10.0.02,7.08,13.015,23.016,20]tetracosa-1(14),2(7),3,8,10,12,15(23),16(20),21-nonaene-17,19-dione
CID 166717218
18-(4-Fluorophenyl)-5-(4-methoxyphenyl)-24,24-dimethyl-5-phenyl-21-(2-phenylpropan-2-yl)-6-oxa-18-azahexacyclo[12.10.0.02,7.08,13.015,23.016,20]tetracosa-1(14),2(7),3,8,10,12,15,20,22-nonaene-17,19-dione
CID 166717224
5-(4-Butoxyphenyl)-18-(4-fluorophenyl)-5-(4-methoxyphenyl)-21,24,24-trimethyl-6-oxa-18-azahexacyclo[12.10.0.02,7.08,13.015,23.016,20]tetracosa-1(14),2(7),3,8,10,12,15(23),16(20),21-nonaene-17,19-dione
CID 166717257
5-[9-[2-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]fluoren-9-yl]-2-methylisoindole-1,3-dione
CID 169025564
2-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-5-[9-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]fluoren-9-yl]isoindole-1,3-dione
CID 170028566
4,5-Bis(4-methoxyphenyl)-3-methyl-1-phenylbenzo[cd]indol-2(1H)-one
CID 77461524
4,5-Bis(4-methoxyphenyl)-1-phenylbenzo[cd]indol-2(1H)-one
CID 77461527

Frequently Asked Questions

What is the IUPAC name of 3,9-bis(4-methoxyphenyl)-5,7-dioxo-6-(2,3,4,5,6-pentafluorophenyl)-6-azapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(19),2,4(8),9,11,13,15,17-octaene-14,16-dicarbonitrile?
The IUPAC name of 3,9-bis(4-methoxyphenyl)-5,7-dioxo-6-(2,3,4,5,6-pentafluorophenyl)-6-azapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(19),2,4(8),9,11,13,15,17-octaene-14,16-dicarbonitrile (CID 102264405) is 3,9-bis(4-methoxyphenyl)-5,7-dioxo-6-(2,3,4,5,6-pentafluorophenyl)-6-azapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(19),2,4(8),9,11,13,15,17-octaene-14,16-dicarbonitrile.
What is the SMILES notation for 3,9-bis(4-methoxyphenyl)-5,7-dioxo-6-(2,3,4,5,6-pentafluorophenyl)-6-azapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(19),2,4(8),9,11,13,15,17-octaene-14,16-dicarbonitrile?
The canonical SMILES for 3,9-bis(4-methoxyphenyl)-5,7-dioxo-6-(2,3,4,5,6-pentafluorophenyl)-6-azapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(19),2,4(8),9,11,13,15,17-octaene-14,16-dicarbonitrile is COc1ccc(-c2c3c(c(-c4ccc(OC)cc4)c4c2-c2ccc(C#N)c5c(C#N)ccc-4c25)C(=O)N(c2c(F)c(F)c(F)c(F)c2F)C3=O)cc1.
What is the InChIKey of 3,9-bis(4-methoxyphenyl)-5,7-dioxo-6-(2,3,4,5,6-pentafluorophenyl)-6-azapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(19),2,4(8),9,11,13,15,17-octaene-14,16-dicarbonitrile?
The InChIKey is XAABJEYCQBOMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H18F5N3O4/c1-51-21-9-3-17(4-10-21)26-29-23-13-7-19(15-46)25-20(16-47)8-14-24(28(23)25)30(29)27(18-5-11-22(52-2)12-6-18)32-31(26)39(49)48(40(32)50)38-36(44)34(42)33(41)35(43)37(38)45/h3-14H,1-2H3.
What are the key properties of 3,9-bis(4-methoxyphenyl)-5,7-dioxo-6-(2,3,4,5,6-pentafluorophenyl)-6-azapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(19),2,4(8),9,11,13,15,17-octaene-14,16-dicarbonitrile?
3,9-bis(4-methoxyphenyl)-5,7-dioxo-6-(2,3,4,5,6-pentafluorophenyl)-6-azapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(19),2,4(8),9,11,13,15,17-octaene-14,16-dicarbonitrile has a molecular weight of 699.59 g/mol, XLogP of 9.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-bis(4-methoxyphenyl)-5,7-dioxo-6-(2,3,4,5,6-pentafluorophenyl)-6-azapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(19),2,4(8),9,11,13,15,17-octaene-14,16-dicarbonitrile is sourced from PubChem (CID 102264405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).