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

C37H17FN8 — CID 58693247

IUPAC2-[2-(4-cyano-3-methylphenyl)-4-(diisocyanomethylidene)-5-(3,4-diisocyanophenyl)-6-(fluoromethyl)-3-[(4-isocyanophenyl)methyl]cyclohexa-2,5-dien-1-ylidene]propanedinitrile
SMILES[C-]#[N+]C([N+]#[C-])=c1c(Cc2ccc([N+]#[C-])cc2)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/C37H17FN8/c1-22-15-24(9-10-26(22)19-39)33-29(16-23-7-12-28(42-2)13-8-23)36(37(45-5)46-6)34(30(18-38)35(33)27(20-40)21-41)25-11-14-31(43-3)32(17-25)44-4/h7-15,17H,16,18H2,1H3
InChIKeyIPULRRLHZBDLRO-UHFFFAOYSA-N
MW592.60 g/mol
LogP8.02
Rot. Bonds5

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

2-[2-(4-cyano-3-methylphenyl)-4-(diisocyanomethylidene)-5-(3,4-diisocyanophenyl)-6-(fluoromethyl)-3-[(4-isocyanophenyl)methyl]cyclohexa-2,5-dien-1-ylidene]propanedinitrile (PubChem CID 58693247) has the molecular formula C37H17FN8 and a molecular weight of 592.60 g/mol. Its IUPAC name is 2-[2-(4-cyano-3-methylphenyl)-4-(diisocyanomethylidene)-5-(3,4-diisocyanophenyl)-6-(fluoromethyl)-3-[(4-isocyanophenyl)methyl]cyclohexa-2,5-dien-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2-(4-cyano-3-methylphenyl)-4-(diisocyanomethylidene)-5-(3,4-diisocyanophenyl)-6-(fluoromethyl)-3-[(4-isocyanophenyl)methyl]cyclohexa-2,5-dien-1-ylidene]propanedinitrile
PubChem CID58693247
Molecular FormulaC37H17FN8
Molecular Weight592.60 g/mol
Exact Mass592.16
IUPAC Name2-[2-(4-cyano-3-methylphenyl)-4-(diisocyanomethylidene)-5-(3,4-diisocyanophenyl)-6-(fluoromethyl)-3-[(4-isocyanophenyl)methyl]cyclohexa-2,5-dien-1-ylidene]propanedinitrile
SMILES[C-]#[N+]C([N+]#[C-])=c1c(Cc2ccc([N+]#[C-])cc2)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/C37H17FN8/c1-22-15-24(9-10-26(22)19-39)33-29(16-23-7-12-28(42-2)13-8-23)36(37(45-5)46-6)34(30(18-38)35(33)27(20-40)21-41)25-11-14-31(43-3)32(17-25)44-4/h7-15,17H,16,18H2,1H3
InChIKeyIPULRRLHZBDLRO-UHFFFAOYSA-N
XLogP8.02
TPSA93.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.60
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[2-(4-cyano-3-methylphenyl)-4-(diisocyanomethylidene)-5-(3,4-diisocyanophenyl)-6-(fluoromethyl)-3-[(4-isocyanophenyl)methyl]cyclohexa-2,5-dien-1-ylidene]propanedinitrile?
The IUPAC name of 2-[2-(4-cyano-3-methylphenyl)-4-(diisocyanomethylidene)-5-(3,4-diisocyanophenyl)-6-(fluoromethyl)-3-[(4-isocyanophenyl)methyl]cyclohexa-2,5-dien-1-ylidene]propanedinitrile (CID 58693247) is 2-[2-(4-cyano-3-methylphenyl)-4-(diisocyanomethylidene)-5-(3,4-diisocyanophenyl)-6-(fluoromethyl)-3-[(4-isocyanophenyl)methyl]cyclohexa-2,5-dien-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[2-(4-cyano-3-methylphenyl)-4-(diisocyanomethylidene)-5-(3,4-diisocyanophenyl)-6-(fluoromethyl)-3-[(4-isocyanophenyl)methyl]cyclohexa-2,5-dien-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[2-(4-cyano-3-methylphenyl)-4-(diisocyanomethylidene)-5-(3,4-diisocyanophenyl)-6-(fluoromethyl)-3-[(4-isocyanophenyl)methyl]cyclohexa-2,5-dien-1-ylidene]propanedinitrile is [C-]#[N+]C([N+]#[C-])=c1c(Cc2ccc([N+]#[C-])cc2)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-[2-(4-cyano-3-methylphenyl)-4-(diisocyanomethylidene)-5-(3,4-diisocyanophenyl)-6-(fluoromethyl)-3-[(4-isocyanophenyl)methyl]cyclohexa-2,5-dien-1-ylidene]propanedinitrile?
The InChIKey is IPULRRLHZBDLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H17FN8/c1-22-15-24(9-10-26(22)19-39)33-29(16-23-7-12-28(42-2)13-8-23)36(37(45-5)46-6)34(30(18-38)35(33)27(20-40)21-41)25-11-14-31(43-3)32(17-25)44-4/h7-15,17H,16,18H2,1H3.
What are the key properties of 2-[2-(4-cyano-3-methylphenyl)-4-(diisocyanomethylidene)-5-(3,4-diisocyanophenyl)-6-(fluoromethyl)-3-[(4-isocyanophenyl)methyl]cyclohexa-2,5-dien-1-ylidene]propanedinitrile?
2-[2-(4-cyano-3-methylphenyl)-4-(diisocyanomethylidene)-5-(3,4-diisocyanophenyl)-6-(fluoromethyl)-3-[(4-isocyanophenyl)methyl]cyclohexa-2,5-dien-1-ylidene]propanedinitrile has a molecular weight of 592.60 g/mol, XLogP of 8.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-cyano-3-methylphenyl)-4-(diisocyanomethylidene)-5-(3,4-diisocyanophenyl)-6-(fluoromethyl)-3-[(4-isocyanophenyl)methyl]cyclohexa-2,5-dien-1-ylidene]propanedinitrile is sourced from PubChem (CID 58693247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).