2-[2,6-bis[4-(3-methyl-1-benzofuran-2-yl)phenyl]pyran-4-ylidene]propanedinitrile

C38H24N2O3 — CID 176652862

IUPAC2-[2,6-bis[4-(3-methyl-1-benzofuran-2-yl)phenyl]pyran-4-ylidene]propanedinitrile
SMILESCc1c(-c2ccc(C3=CC(=C(C#N)C#N)C=C(c4ccc(-c5oc6ccccc6c5C)cc4)O3)cc2)oc2ccccc12
InChIInChI=1S/C38H24N2O3/c1-23-31-7-3-5-9-33(31)42-37(23)27-15-11-25(12-16-27)35-19-29(30(21-39)22-40)20-36(41-35)26-13-17-28(18-14-26)38-24(2)32-8-4-6-10-34(32)43-38/h3-20H,1-2H3
InChIKeyLWVQCLLDNGDKDU-UHFFFAOYSA-N
MW556.62 g/mol
LogP9.89
Rot. Bonds4

About 2-[2,6-bis[4-(3-methyl-1-benzofuran-2-yl)phenyl]pyran-4-ylidene]propanedinitrile

2-[2,6-bis[4-(3-methyl-1-benzofuran-2-yl)phenyl]pyran-4-ylidene]propanedinitrile (PubChem CID 176652862) has the molecular formula C38H24N2O3 and a molecular weight of 556.62 g/mol. Its IUPAC name is 2-[2,6-bis[4-(3-methyl-1-benzofuran-2-yl)phenyl]pyran-4-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2,6-bis[4-(3-methyl-1-benzofuran-2-yl)phenyl]pyran-4-ylidene]propanedinitrile
PubChem CID176652862
Molecular FormulaC38H24N2O3
Molecular Weight556.62 g/mol
Exact Mass556.18
IUPAC Name2-[2,6-bis[4-(3-methyl-1-benzofuran-2-yl)phenyl]pyran-4-ylidene]propanedinitrile
SMILESCc1c(-c2ccc(C3=CC(=C(C#N)C#N)C=C(c4ccc(-c5oc6ccccc6c5C)cc4)O3)cc2)oc2ccccc12
InChIInChI=1S/C38H24N2O3/c1-23-31-7-3-5-9-33(31)42-37(23)27-15-11-25(12-16-27)35-19-29(30(21-39)22-40)20-36(41-35)26-13-17-28(18-14-26)38-24(2)32-8-4-6-10-34(32)43-38/h3-20H,1-2H3
InChIKeyLWVQCLLDNGDKDU-UHFFFAOYSA-N
XLogP9.89
TPSA83.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.62
LogP ≤ 59.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-bis[4-(3-methyl-1-benzofuran-2-yl)phenyl]pyran-4-ylidene]propanedinitrile?
The IUPAC name of 2-[2,6-bis[4-(3-methyl-1-benzofuran-2-yl)phenyl]pyran-4-ylidene]propanedinitrile (CID 176652862) is 2-[2,6-bis[4-(3-methyl-1-benzofuran-2-yl)phenyl]pyran-4-ylidene]propanedinitrile.
What is the SMILES notation for 2-[2,6-bis[4-(3-methyl-1-benzofuran-2-yl)phenyl]pyran-4-ylidene]propanedinitrile?
The canonical SMILES for 2-[2,6-bis[4-(3-methyl-1-benzofuran-2-yl)phenyl]pyran-4-ylidene]propanedinitrile is Cc1c(-c2ccc(C3=CC(=C(C#N)C#N)C=C(c4ccc(-c5oc6ccccc6c5C)cc4)O3)cc2)oc2ccccc12.
What is the InChIKey of 2-[2,6-bis[4-(3-methyl-1-benzofuran-2-yl)phenyl]pyran-4-ylidene]propanedinitrile?
The InChIKey is LWVQCLLDNGDKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H24N2O3/c1-23-31-7-3-5-9-33(31)42-37(23)27-15-11-25(12-16-27)35-19-29(30(21-39)22-40)20-36(41-35)26-13-17-28(18-14-26)38-24(2)32-8-4-6-10-34(32)43-38/h3-20H,1-2H3.
What are the key properties of 2-[2,6-bis[4-(3-methyl-1-benzofuran-2-yl)phenyl]pyran-4-ylidene]propanedinitrile?
2-[2,6-bis[4-(3-methyl-1-benzofuran-2-yl)phenyl]pyran-4-ylidene]propanedinitrile has a molecular weight of 556.62 g/mol, XLogP of 9.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-bis[4-(3-methyl-1-benzofuran-2-yl)phenyl]pyran-4-ylidene]propanedinitrile is sourced from PubChem (CID 176652862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).