4-(diisocyanomethylidene)-2,6-dimethylpyran;N-[4-[(E)-2-[4-[(E)-2-[4-(diisocyanomethylidene)-6-methylpyran-2-yl]ethenyl]phenyl]ethenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline

C49H39N5O2 — CID 162250897

IUPAC4-(diisocyanomethylidene)-2,6-dimethylpyran;N-[4-[(E)-2-[4-[(E)-2-[4-(diisocyanomethylidene)-6-methylpyran-2-yl]ethenyl]phenyl]ethenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
SMILES[C-]#[N+]C([N+]#[C-])=C1C=C(C)OC(/C=C/c2ccc(/C=C/c3ccc(N(c4ccc(C)cc4)c4ccc(C)cc4)cc3)cc2)=C1.[C-]#[N+]C([N+]#[C-])=C1C=C(C)OC(C)=C1
InChIInChI=1S/C39H31N3O.C10H8N2O/c1-28-6-19-35(20-7-28)42(36-21-8-29(2)9-22-36)37-23-16-33(17-24-37)15-12-31-10-13-32(14-11-31)18-25-38-27-34(26-30(3)43-38)39(40-4)41-5;1-7-5-9(6-8(2)13-7)10(11-3)12-4/h6-27H,1-3H3;5-6H,1-2H3/b15-12+,25-18+;
InChIKeyZXYZSVGIRZKVHX-QMMCUHPMSA-N
MW729.88 g/mol
LogP13.70
Rot. Bonds7

About 4-(diisocyanomethylidene)-2,6-dimethylpyran;N-[4-[(E)-2-[4-[(E)-2-[4-(diisocyanomethylidene)-6-methylpyran-2-yl]ethenyl]phenyl]ethenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline

4-(diisocyanomethylidene)-2,6-dimethylpyran;N-[4-[(E)-2-[4-[(E)-2-[4-(diisocyanomethylidene)-6-methylpyran-2-yl]ethenyl]phenyl]ethenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline (PubChem CID 162250897) has the molecular formula C49H39N5O2 and a molecular weight of 729.88 g/mol. Its IUPAC name is 4-(diisocyanomethylidene)-2,6-dimethylpyran;N-[4-[(E)-2-[4-[(E)-2-[4-(diisocyanomethylidene)-6-methylpyran-2-yl]ethenyl]phenyl]ethenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline.

Molecular Properties

Compound Name4-(diisocyanomethylidene)-2,6-dimethylpyran;N-[4-[(E)-2-[4-[(E)-2-[4-(diisocyanomethylidene)-6-methylpyran-2-yl]ethenyl]phenyl]ethenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
PubChem CID162250897
Molecular FormulaC49H39N5O2
Molecular Weight729.88 g/mol
Exact Mass729.31
IUPAC Name4-(diisocyanomethylidene)-2,6-dimethylpyran;N-[4-[(E)-2-[4-[(E)-2-[4-(diisocyanomethylidene)-6-methylpyran-2-yl]ethenyl]phenyl]ethenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
SMILES[C-]#[N+]C([N+]#[C-])=C1C=C(C)OC(/C=C/c2ccc(/C=C/c3ccc(N(c4ccc(C)cc4)c4ccc(C)cc4)cc3)cc2)=C1.[C-]#[N+]C([N+]#[C-])=C1C=C(C)OC(C)=C1
InChIInChI=1S/C39H31N3O.C10H8N2O/c1-28-6-19-35(20-7-28)42(36-21-8-29(2)9-22-36)37-23-16-33(17-24-37)15-12-31-10-13-32(14-11-31)18-25-38-27-34(26-30(3)43-38)39(40-4)41-5;1-7-5-9(6-8(2)13-7)10(11-3)12-4/h6-27H,1-3H3;5-6H,1-2H3/b15-12+,25-18+;
InChIKeyZXYZSVGIRZKVHX-QMMCUHPMSA-N
XLogP13.70
TPSA39.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.88
LogP ≤ 513.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(diisocyanomethylidene)-2,6-dimethylpyran;N-[4-[(E)-2-[4-[(E)-2-[4-(diisocyanomethylidene)-6-methylpyran-2-yl]ethenyl]phenyl]ethenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline?
The IUPAC name of 4-(diisocyanomethylidene)-2,6-dimethylpyran;N-[4-[(E)-2-[4-[(E)-2-[4-(diisocyanomethylidene)-6-methylpyran-2-yl]ethenyl]phenyl]ethenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline (CID 162250897) is 4-(diisocyanomethylidene)-2,6-dimethylpyran;N-[4-[(E)-2-[4-[(E)-2-[4-(diisocyanomethylidene)-6-methylpyran-2-yl]ethenyl]phenyl]ethenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline.
What is the SMILES notation for 4-(diisocyanomethylidene)-2,6-dimethylpyran;N-[4-[(E)-2-[4-[(E)-2-[4-(diisocyanomethylidene)-6-methylpyran-2-yl]ethenyl]phenyl]ethenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline?
The canonical SMILES for 4-(diisocyanomethylidene)-2,6-dimethylpyran;N-[4-[(E)-2-[4-[(E)-2-[4-(diisocyanomethylidene)-6-methylpyran-2-yl]ethenyl]phenyl]ethenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline is [C-]#[N+]C([N+]#[C-])=C1C=C(C)OC(/C=C/c2ccc(/C=C/c3ccc(N(c4ccc(C)cc4)c4ccc(C)cc4)cc3)cc2)=C1.[C-]#[N+]C([N+]#[C-])=C1C=C(C)OC(C)=C1.
What is the InChIKey of 4-(diisocyanomethylidene)-2,6-dimethylpyran;N-[4-[(E)-2-[4-[(E)-2-[4-(diisocyanomethylidene)-6-methylpyran-2-yl]ethenyl]phenyl]ethenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline?
The InChIKey is ZXYZSVGIRZKVHX-QMMCUHPMSA-N. The full InChI is InChI=1S/C39H31N3O.C10H8N2O/c1-28-6-19-35(20-7-28)42(36-21-8-29(2)9-22-36)37-23-16-33(17-24-37)15-12-31-10-13-32(14-11-31)18-25-38-27-34(26-30(3)43-38)39(40-4)41-5;1-7-5-9(6-8(2)13-7)10(11-3)12-4/h6-27H,1-3H3;5-6H,1-2H3/b15-12+,25-18+;.
What are the key properties of 4-(diisocyanomethylidene)-2,6-dimethylpyran;N-[4-[(E)-2-[4-[(E)-2-[4-(diisocyanomethylidene)-6-methylpyran-2-yl]ethenyl]phenyl]ethenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline?
4-(diisocyanomethylidene)-2,6-dimethylpyran;N-[4-[(E)-2-[4-[(E)-2-[4-(diisocyanomethylidene)-6-methylpyran-2-yl]ethenyl]phenyl]ethenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline has a molecular weight of 729.88 g/mol, XLogP of 13.70, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diisocyanomethylidene)-2,6-dimethylpyran;N-[4-[(E)-2-[4-[(E)-2-[4-(diisocyanomethylidene)-6-methylpyran-2-yl]ethenyl]phenyl]ethenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline is sourced from PubChem (CID 162250897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).