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

C39H19F5N2O4 — CID 102264404

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(18),2,4(8),9,11(19),12,14,16-octaene-14-carbonitrile

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 (PubChem CID 102264404) has the molecular formula C39H19F5N2O4 and a molecular weight of 674.58 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(18),2,4(8),9,11(19),12,14,16-octaene-14-carbonitrile.

Molecular Properties

• Compound Name: 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
• PubChem CID: 102264404
• Molecular Formula: C39H19F5N2O4
• Molecular Weight: 674.58 g/mol
• Exact Mass: 674.13
• IUPAC Name: 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
• SMILES: COc1ccc(-c2c3c(c(-c4ccc(OC)cc4)c4c2-c2cccc5c(C#N)ccc-4c25)C(=O)N(c2c(F)c(F)c(F)c(F)c2F)C3=O)cc1
• InChI: InChI=1S/C39H19F5N2O4/c1-49-20-11-6-17(7-12-20)25-28-23-5-3-4-22-19(16-45)10-15-24(27(22)23)29(28)26(18-8-13-21(50-2)14-9-18)31-30(25)38(47)46(39(31)48)37-35(43)33(41)32(40)34(42)36(37)44/h3-15H,1-2H3
• InChIKey: JCCIHZAKVWEWKO-UHFFFAOYSA-N
• XLogP: 9.21
• TPSA: 79.63 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.58
LogP ≤ 5	9.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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'}

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(18),2,4(8),9,11(19),12,14,16-octaene-14-carbonitrile?

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(18),2,4(8),9,11(19),12,14,16-octaene-14-carbonitrile (CID 102264404) 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(18),2,4(8),9,11(19),12,14,16-octaene-14-carbonitrile.

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(18),2,4(8),9,11(19),12,14,16-octaene-14-carbonitrile?

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(18),2,4(8),9,11(19),12,14,16-octaene-14-carbonitrile is COc1ccc(-c2c3c(c(-c4ccc(OC)cc4)c4c2-c2cccc5c(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(18),2,4(8),9,11(19),12,14,16-octaene-14-carbonitrile?

The InChIKey is JCCIHZAKVWEWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H19F5N2O4/c1-49-20-11-6-17(7-12-20)25-28-23-5-3-4-22-19(16-45)10-15-24(27(22)23)29(28)26(18-8-13-21(50-2)14-9-18)31-30(25)38(47)46(39(31)48)37-35(43)33(41)32(40)34(42)36(37)44/h3-15H,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(18),2,4(8),9,11(19),12,14,16-octaene-14-carbonitrile?

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 has a molecular weight of 674.58 g/mol, XLogP of 9.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 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(18),2,4(8),9,11(19),12,14,16-octaene-14-carbonitrile is sourced from PubChem (CID 102264404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).