2-[2,5-bis[3-cyano-5-(2,3,4,5,6-pentafluorophenyl)phenyl]-4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile

C38H8F10N6 — CID 118121436

About 2-[2,5-bis[3-cyano-5-(2,3,4,5,6-pentafluorophenyl)phenyl]-4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile

2-[2,5-bis[3-cyano-5-(2,3,4,5,6-pentafluorophenyl)phenyl]-4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile (PubChem CID 118121436) has the molecular formula C38H8F10N6 and a molecular weight of 738.50 g/mol. Its IUPAC name is 2-[2,5-bis[3-cyano-5-(2,3,4,5,6-pentafluorophenyl)phenyl]-4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[2,5-bis[3-cyano-5-(2,3,4,5,6-pentafluorophenyl)phenyl]-4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile
• PubChem CID: 118121436
• Molecular Formula: C38H8F10N6
• Molecular Weight: 738.50 g/mol
• Exact Mass: 738.07
• IUPAC Name: 2-[2,5-bis[3-cyano-5-(2,3,4,5,6-pentafluorophenyl)phenyl]-4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile
• SMILES: N#CC(C#N)=c1cc(-c2cc(C#N)cc(-c3c(F)c(F)c(F)c(F)c3F)c2)c(=C(C#N)C#N)cc1-c1cc(C#N)cc(-c2c(F)c(F)c(F)c(F)c2F)c1
• InChI: InChI=1S/C38H8F10N6/c39-29-27(30(40)34(44)37(47)33(29)43)19-3-15(9-49)1-17(5-19)23-7-26(22(13-53)14-54)24(8-25(23)21(11-51)12-52)18-2-16(10-50)4-20(6-18)28-31(41)35(45)38(48)36(46)32(28)42/h1-8H
• InChIKey: IGWVZWBIPBUGJW-UHFFFAOYSA-N
• XLogP: 7.88
• TPSA: 142.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.50
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2,5-bis[3-cyano-5-(2,3,4,5,6-pentafluorophenyl)phenyl]-4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile?

The IUPAC name of 2-[2,5-bis[3-cyano-5-(2,3,4,5,6-pentafluorophenyl)phenyl]-4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile (CID 118121436) is 2-[2,5-bis[3-cyano-5-(2,3,4,5,6-pentafluorophenyl)phenyl]-4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile.

What is the SMILES notation for 2-[2,5-bis[3-cyano-5-(2,3,4,5,6-pentafluorophenyl)phenyl]-4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile?

The canonical SMILES for 2-[2,5-bis[3-cyano-5-(2,3,4,5,6-pentafluorophenyl)phenyl]-4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile is N#CC(C#N)=c1cc(-c2cc(C#N)cc(-c3c(F)c(F)c(F)c(F)c3F)c2)c(=C(C#N)C#N)cc1-c1cc(C#N)cc(-c2c(F)c(F)c(F)c(F)c2F)c1.

What is the InChIKey of 2-[2,5-bis[3-cyano-5-(2,3,4,5,6-pentafluorophenyl)phenyl]-4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile?

The InChIKey is IGWVZWBIPBUGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H8F10N6/c39-29-27(30(40)34(44)37(47)33(29)43)19-3-15(9-49)1-17(5-19)23-7-26(22(13-53)14-54)24(8-25(23)21(11-51)12-52)18-2-16(10-50)4-20(6-18)28-31(41)35(45)38(48)36(46)32(28)42/h1-8H.

What are the key properties of 2-[2,5-bis[3-cyano-5-(2,3,4,5,6-pentafluorophenyl)phenyl]-4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile?

2-[2,5-bis[3-cyano-5-(2,3,4,5,6-pentafluorophenyl)phenyl]-4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile has a molecular weight of 738.50 g/mol, XLogP of 7.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,5-bis[3-cyano-5-(2,3,4,5,6-pentafluorophenyl)phenyl]-4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile is sourced from PubChem (CID 118121436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).