2-[2-[(2,6-diphenylpyran-4-ylidene)methyl]-6-methylpyran-4-ylidene]propanedinitrile

C27H18N2O2 — CID 91744793

IUPAC2-[2-[(2,6-diphenylpyran-4-ylidene)methyl]-6-methylpyran-4-ylidene]propanedinitrile
SMILESCC1=CC(=C(C#N)C#N)C=C(C=C2C=C(c3ccccc3)OC(c3ccccc3)=C2)O1
InChIInChI=1S/C27H18N2O2/c1-19-12-23(24(17-28)18-29)16-25(30-19)13-20-14-26(21-8-4-2-5-9-21)31-27(15-20)22-10-6-3-7-11-22/h2-16H,1H3
InChIKeyRGFBCVFRSGCAAK-UHFFFAOYSA-N
MW402.45 g/mol
LogP6.19
Rot. Bonds3

About 2-[2-[(2,6-diphenylpyran-4-ylidene)methyl]-6-methylpyran-4-ylidene]propanedinitrile

2-[2-[(2,6-diphenylpyran-4-ylidene)methyl]-6-methylpyran-4-ylidene]propanedinitrile (PubChem CID 91744793) has the molecular formula C27H18N2O2 and a molecular weight of 402.45 g/mol. Its IUPAC name is 2-[2-[(2,6-diphenylpyran-4-ylidene)methyl]-6-methylpyran-4-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2-[(2,6-diphenylpyran-4-ylidene)methyl]-6-methylpyran-4-ylidene]propanedinitrile
PubChem CID91744793
Molecular FormulaC27H18N2O2
Molecular Weight402.45 g/mol
Exact Mass402.14
IUPAC Name2-[2-[(2,6-diphenylpyran-4-ylidene)methyl]-6-methylpyran-4-ylidene]propanedinitrile
SMILESCC1=CC(=C(C#N)C#N)C=C(C=C2C=C(c3ccccc3)OC(c3ccccc3)=C2)O1
InChIInChI=1S/C27H18N2O2/c1-19-12-23(24(17-28)18-29)16-25(30-19)13-20-14-26(21-8-4-2-5-9-21)31-27(15-20)22-10-6-3-7-11-22/h2-16H,1H3
InChIKeyRGFBCVFRSGCAAK-UHFFFAOYSA-N
XLogP6.19
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.45
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-methyl-6-[2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile
CID 91995005
2-[2-[2-[4-(dimethylamino)phenyl]ethenyl]-6-phenylpyran-4-ylidene]propanedinitrile
CID 632530
2-[2-[(E)-2-[2-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile
CID 87348175
2-[2-[(E)-2-(4-hydroxynaphthalen-1-yl)ethenyl]-6-methylpyran-4-ylidene]propanedinitrile
CID 86637633
2-[(E)-2-[4-(dicyanomethylidene)-6-methylpyran-2-yl]ethenyl]benzenesulfonic acid
CID 101488664
2-[2-[2-(4-bromophenyl)ethenyl]-6-methylpyran-4-ylidene]propanedinitrile
CID 154574111
benzyl N-[4-[4-(dicyanomethylidene)-6-methylpyran-2-yl]phenyl]-N-methylcarbamate
CID 142719951
2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-(4-phenylphenyl)phenyl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile
CID 101491322
2-[2-[2-[10-(diethylamino)anthracen-9-yl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile
CID 139882953
2-[2,6-bis[4-(3-methyl-1-benzofuran-2-yl)phenyl]pyran-4-ylidene]propanedinitrile
CID 176652862
2-[2-methyl-6-[1-(2-methylphenyl)prop-1-en-2-yl]pyran-4-ylidene]propanedinitrile
CID 173224706
2-[carboxymethyl-[[5-[(E)-2-[4-(dicyanomethylidene)-6-methylpyran-2-yl]ethenyl]-2-hydroxyphenyl]methyl]amino]acetic acid
CID 132991852

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,6-diphenylpyran-4-ylidene)methyl]-6-methylpyran-4-ylidene]propanedinitrile?
The IUPAC name of 2-[2-[(2,6-diphenylpyran-4-ylidene)methyl]-6-methylpyran-4-ylidene]propanedinitrile (CID 91744793) is 2-[2-[(2,6-diphenylpyran-4-ylidene)methyl]-6-methylpyran-4-ylidene]propanedinitrile.
What is the SMILES notation for 2-[2-[(2,6-diphenylpyran-4-ylidene)methyl]-6-methylpyran-4-ylidene]propanedinitrile?
The canonical SMILES for 2-[2-[(2,6-diphenylpyran-4-ylidene)methyl]-6-methylpyran-4-ylidene]propanedinitrile is CC1=CC(=C(C#N)C#N)C=C(C=C2C=C(c3ccccc3)OC(c3ccccc3)=C2)O1.
What is the InChIKey of 2-[2-[(2,6-diphenylpyran-4-ylidene)methyl]-6-methylpyran-4-ylidene]propanedinitrile?
The InChIKey is RGFBCVFRSGCAAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18N2O2/c1-19-12-23(24(17-28)18-29)16-25(30-19)13-20-14-26(21-8-4-2-5-9-21)31-27(15-20)22-10-6-3-7-11-22/h2-16H,1H3.
What are the key properties of 2-[2-[(2,6-diphenylpyran-4-ylidene)methyl]-6-methylpyran-4-ylidene]propanedinitrile?
2-[2-[(2,6-diphenylpyran-4-ylidene)methyl]-6-methylpyran-4-ylidene]propanedinitrile has a molecular weight of 402.45 g/mol, XLogP of 6.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2,6-diphenylpyran-4-ylidene)methyl]-6-methylpyran-4-ylidene]propanedinitrile is sourced from PubChem (CID 91744793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).