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

C38H20F5NO4 — CID 102264400

IUPAC3,9-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
SMILESCOc1ccc(-c2c3c(c(-c4ccc(OC)cc4)c4c2-c2cccc5cccc-4c25)C(=O)N(c2c(F)c(F)c(F)c(F)c2F)C3=O)cc1
InChIInChI=1S/C38H20F5NO4/c1-47-20-13-9-18(10-14-20)25-27-22-7-3-5-17-6-4-8-23(24(17)22)28(27)26(19-11-15-21(48-2)16-12-19)30-29(25)37(45)44(38(30)46)36-34(42)32(40)31(39)33(41)35(36)43/h3-16H,1-2H3
InChIKeyRPPKVOMYPIFFTC-UHFFFAOYSA-N
MW649.57 g/mol
LogP9.33
Rot. Bonds5

About 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

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 (PubChem CID 102264400) has the molecular formula C38H20F5NO4 and a molecular weight of 649.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,9-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
PubChem CID102264400
Molecular FormulaC38H20F5NO4
Molecular Weight649.57 g/mol
Exact Mass649.13
IUPAC Name3,9-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
SMILESCOc1ccc(-c2c3c(c(-c4ccc(OC)cc4)c4c2-c2cccc5cccc-4c25)C(=O)N(c2c(F)c(F)c(F)c(F)c2F)C3=O)cc1
InChIInChI=1S/C38H20F5NO4/c1-47-20-13-9-18(10-14-20)25-27-22-7-3-5-17-6-4-8-23(24(17)22)28(27)26(19-11-15-21(48-2)16-12-19)30-29(25)37(45)44(38(30)46)36-34(42)32(40)31(39)33(41)35(36)43/h3-16H,1-2H3
InChIKeyRPPKVOMYPIFFTC-UHFFFAOYSA-N
XLogP9.33
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.57
LogP ≤ 59.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-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 with MolForge

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Related Compounds

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
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
5-(4-Tert-butylphenyl)-4,9-bis(4-ethylphenyl)-6-(4-methoxyphenyl)-7-phenyl-8-[4-(trifluoromethyl)phenyl]benzo[f]isoindole-1,3-dione
CID 162406327
5-(4-methoxyphenyl)-N-(4-trifluoromethylphenyl)phthalimide
CID 167530571
2'-fluoro-6-methoxy-8'-methyl-6'H-spiro[indene-2,12'-indolo[1,2-b]isoquinoline]-1,6'(3H)-dione
CID 172635644
2-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-(4-propan-2-ylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]isoindole-1,3-dione
CID 20685052
2-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione
CID 20806758
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-[1,1,1,3,3,3-Hexafluoro-2-[2-[4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione
CID 57558627
6,8-Dimethyl-2-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenoxy)phenyl]phenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 58422105
2-Methyl-5-[1,2,2,2-tetrafluoro-1-[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]ethyl]isoindole-1,3-dione
CID 58462770
5-[1,1,1,3,3,3-Hexafluoro-2-[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]propan-2-yl]-2-methylisoindole-1,3-dione
CID 58846764

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(-c2c3c(c(-c4ccc(OC)cc4)c4c2-c2cccc5cccc-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)-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?
The InChIKey is RPPKVOMYPIFFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H20F5NO4/c1-47-20-13-9-18(10-14-20)25-27-22-7-3-5-17-6-4-8-23(24(17)22)28(27)26(19-11-15-21(48-2)16-12-19)30-29(25)37(45)44(38(30)46)36-34(42)32(40)31(39)33(41)35(36)43/h3-16H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 649.57 g/mol, XLogP of 9.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102264400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).