2-[3-[(3-cyano-4-isocyanophenyl)methyl]-2-(4-cyano-3-methylphenyl)-4-(diisocyanomethylidene)-5-(3,4-diisocyanophenyl)-6-(fluoromethyl)cyclohexa-2,5-dien-1-ylidene]propanedinitrile

C38H16FN9 — CID 58731942

IUPAC2-[3-[(3-cyano-4-isocyanophenyl)methyl]-2-(4-cyano-3-methylphenyl)-4-(diisocyanomethylidene)-5-(3,4-diisocyanophenyl)-6-(fluoromethyl)cyclohexa-2,5-dien-1-ylidene]propanedinitrile
SMILES[C-]#[N+]C([N+]#[C-])=c1c(Cc2ccc([N+]#[C-])c(C#N)c2)c(-c2ccc(C#N)c(C)c2)c(=C(C#N)C#N)c(CF)c1-c1ccc([N+]#[C-])c([N+]#[C-])c1
InChIInChI=1S/C38H16FN9/c1-22-13-24(8-9-26(22)18-40)34-29(15-23-7-11-31(44-2)27(14-23)19-41)37(38(47-5)48-6)35(30(17-39)36(34)28(20-42)21-43)25-10-12-32(45-3)33(16-25)46-4/h7-14,16H,15,17H2,1H3
InChIKeyNWAOZUOECLQCHI-UHFFFAOYSA-N
MW617.61 g/mol
LogP7.89
Rot. Bonds5

About 2-[3-[(3-cyano-4-isocyanophenyl)methyl]-2-(4-cyano-3-methylphenyl)-4-(diisocyanomethylidene)-5-(3,4-diisocyanophenyl)-6-(fluoromethyl)cyclohexa-2,5-dien-1-ylidene]propanedinitrile

2-[3-[(3-cyano-4-isocyanophenyl)methyl]-2-(4-cyano-3-methylphenyl)-4-(diisocyanomethylidene)-5-(3,4-diisocyanophenyl)-6-(fluoromethyl)cyclohexa-2,5-dien-1-ylidene]propanedinitrile (PubChem CID 58731942) has the molecular formula C38H16FN9 and a molecular weight of 617.61 g/mol. Its IUPAC name is 2-[3-[(3-cyano-4-isocyanophenyl)methyl]-2-(4-cyano-3-methylphenyl)-4-(diisocyanomethylidene)-5-(3,4-diisocyanophenyl)-6-(fluoromethyl)cyclohexa-2,5-dien-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-[(3-cyano-4-isocyanophenyl)methyl]-2-(4-cyano-3-methylphenyl)-4-(diisocyanomethylidene)-5-(3,4-diisocyanophenyl)-6-(fluoromethyl)cyclohexa-2,5-dien-1-ylidene]propanedinitrile
PubChem CID58731942
Molecular FormulaC38H16FN9
Molecular Weight617.61 g/mol
Exact Mass617.15
IUPAC Name2-[3-[(3-cyano-4-isocyanophenyl)methyl]-2-(4-cyano-3-methylphenyl)-4-(diisocyanomethylidene)-5-(3,4-diisocyanophenyl)-6-(fluoromethyl)cyclohexa-2,5-dien-1-ylidene]propanedinitrile
SMILES[C-]#[N+]C([N+]#[C-])=c1c(Cc2ccc([N+]#[C-])c(C#N)c2)c(-c2ccc(C#N)c(C)c2)c(=C(C#N)C#N)c(CF)c1-c1ccc([N+]#[C-])c([N+]#[C-])c1
InChIInChI=1S/C38H16FN9/c1-22-13-24(8-9-26(22)18-40)34-29(15-23-7-11-31(44-2)27(14-23)19-41)37(38(47-5)48-6)35(30(17-39)36(34)28(20-42)21-43)25-10-12-32(45-3)33(16-25)46-4/h7-14,16H,15,17H2,1H3
InChIKeyNWAOZUOECLQCHI-UHFFFAOYSA-N
XLogP7.89
TPSA116.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.61
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-cyano-4-isocyanophenyl)methyl]-2-(4-cyano-3-methylphenyl)-4-(diisocyanomethylidene)-5-(3,4-diisocyanophenyl)-6-(fluoromethyl)cyclohexa-2,5-dien-1-ylidene]propanedinitrile?
The IUPAC name of 2-[3-[(3-cyano-4-isocyanophenyl)methyl]-2-(4-cyano-3-methylphenyl)-4-(diisocyanomethylidene)-5-(3,4-diisocyanophenyl)-6-(fluoromethyl)cyclohexa-2,5-dien-1-ylidene]propanedinitrile (CID 58731942) is 2-[3-[(3-cyano-4-isocyanophenyl)methyl]-2-(4-cyano-3-methylphenyl)-4-(diisocyanomethylidene)-5-(3,4-diisocyanophenyl)-6-(fluoromethyl)cyclohexa-2,5-dien-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-[(3-cyano-4-isocyanophenyl)methyl]-2-(4-cyano-3-methylphenyl)-4-(diisocyanomethylidene)-5-(3,4-diisocyanophenyl)-6-(fluoromethyl)cyclohexa-2,5-dien-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-[(3-cyano-4-isocyanophenyl)methyl]-2-(4-cyano-3-methylphenyl)-4-(diisocyanomethylidene)-5-(3,4-diisocyanophenyl)-6-(fluoromethyl)cyclohexa-2,5-dien-1-ylidene]propanedinitrile is [C-]#[N+]C([N+]#[C-])=c1c(Cc2ccc([N+]#[C-])c(C#N)c2)c(-c2ccc(C#N)c(C)c2)c(=C(C#N)C#N)c(CF)c1-c1ccc([N+]#[C-])c([N+]#[C-])c1.
What is the InChIKey of 2-[3-[(3-cyano-4-isocyanophenyl)methyl]-2-(4-cyano-3-methylphenyl)-4-(diisocyanomethylidene)-5-(3,4-diisocyanophenyl)-6-(fluoromethyl)cyclohexa-2,5-dien-1-ylidene]propanedinitrile?
The InChIKey is NWAOZUOECLQCHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H16FN9/c1-22-13-24(8-9-26(22)18-40)34-29(15-23-7-11-31(44-2)27(14-23)19-41)37(38(47-5)48-6)35(30(17-39)36(34)28(20-42)21-43)25-10-12-32(45-3)33(16-25)46-4/h7-14,16H,15,17H2,1H3.
What are the key properties of 2-[3-[(3-cyano-4-isocyanophenyl)methyl]-2-(4-cyano-3-methylphenyl)-4-(diisocyanomethylidene)-5-(3,4-diisocyanophenyl)-6-(fluoromethyl)cyclohexa-2,5-dien-1-ylidene]propanedinitrile?
2-[3-[(3-cyano-4-isocyanophenyl)methyl]-2-(4-cyano-3-methylphenyl)-4-(diisocyanomethylidene)-5-(3,4-diisocyanophenyl)-6-(fluoromethyl)cyclohexa-2,5-dien-1-ylidene]propanedinitrile has a molecular weight of 617.61 g/mol, XLogP of 7.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-cyano-4-isocyanophenyl)methyl]-2-(4-cyano-3-methylphenyl)-4-(diisocyanomethylidene)-5-(3,4-diisocyanophenyl)-6-(fluoromethyl)cyclohexa-2,5-dien-1-ylidene]propanedinitrile is sourced from PubChem (CID 58731942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).