2-[3-cyano-4-[6-[4-(dibutylamino)-2-methoxyphenyl]hexa-1,3,5-trienyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile

C36H35F3N4O2 — CID 86667577

IUPAC2-[3-cyano-4-[6-[4-(dibutylamino)-2-methoxyphenyl]hexa-1,3,5-trienyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
SMILESCCCCN(CCCC)c1ccc(C=CC=CC=CC2=C(C#N)C(=C(C#N)C#N)OC2(c2ccccc2)C(F)(F)F)c(OC)c1
InChIInChI=1S/C36H35F3N4O2/c1-4-6-21-43(22-7-5-2)30-20-19-27(33(23-30)44-3)15-11-8-9-14-18-32-31(26-42)34(28(24-40)25-41)45-35(32,36(37,38)39)29-16-12-10-13-17-29/h8-20,23H,4-7,21-22H2,1-3H3
InChIKeyVMJXIXZASYONNM-UHFFFAOYSA-N
MW612.70 g/mol
LogP8.84
Rot. Bonds13

About 2-[3-cyano-4-[6-[4-(dibutylamino)-2-methoxyphenyl]hexa-1,3,5-trienyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile

2-[3-cyano-4-[6-[4-(dibutylamino)-2-methoxyphenyl]hexa-1,3,5-trienyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (PubChem CID 86667577) has the molecular formula C36H35F3N4O2 and a molecular weight of 612.70 g/mol. Its IUPAC name is 2-[3-cyano-4-[6-[4-(dibutylamino)-2-methoxyphenyl]hexa-1,3,5-trienyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-cyano-4-[6-[4-(dibutylamino)-2-methoxyphenyl]hexa-1,3,5-trienyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
PubChem CID86667577
Molecular FormulaC36H35F3N4O2
Molecular Weight612.70 g/mol
Exact Mass612.27
IUPAC Name2-[3-cyano-4-[6-[4-(dibutylamino)-2-methoxyphenyl]hexa-1,3,5-trienyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
SMILESCCCCN(CCCC)c1ccc(C=CC=CC=CC2=C(C#N)C(=C(C#N)C#N)OC2(c2ccccc2)C(F)(F)F)c(OC)c1
InChIInChI=1S/C36H35F3N4O2/c1-4-6-21-43(22-7-5-2)30-20-19-27(33(23-30)44-3)15-11-8-9-14-18-32-31(26-42)34(28(24-40)25-41)45-35(32,36(37,38)39)29-16-12-10-13-17-29/h8-20,23H,4-7,21-22H2,1-3H3
InChIKeyVMJXIXZASYONNM-UHFFFAOYSA-N
XLogP8.84
TPSA93.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.70
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4-[6-[4-(dibutylamino)-2-methoxyphenyl]hexa-1,3,5-trienyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The IUPAC name of 2-[3-cyano-4-[6-[4-(dibutylamino)-2-methoxyphenyl]hexa-1,3,5-trienyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (CID 86667577) is 2-[3-cyano-4-[6-[4-(dibutylamino)-2-methoxyphenyl]hexa-1,3,5-trienyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-cyano-4-[6-[4-(dibutylamino)-2-methoxyphenyl]hexa-1,3,5-trienyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-cyano-4-[6-[4-(dibutylamino)-2-methoxyphenyl]hexa-1,3,5-trienyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is CCCCN(CCCC)c1ccc(C=CC=CC=CC2=C(C#N)C(=C(C#N)C#N)OC2(c2ccccc2)C(F)(F)F)c(OC)c1.
What is the InChIKey of 2-[3-cyano-4-[6-[4-(dibutylamino)-2-methoxyphenyl]hexa-1,3,5-trienyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The InChIKey is VMJXIXZASYONNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35F3N4O2/c1-4-6-21-43(22-7-5-2)30-20-19-27(33(23-30)44-3)15-11-8-9-14-18-32-31(26-42)34(28(24-40)25-41)45-35(32,36(37,38)39)29-16-12-10-13-17-29/h8-20,23H,4-7,21-22H2,1-3H3.
What are the key properties of 2-[3-cyano-4-[6-[4-(dibutylamino)-2-methoxyphenyl]hexa-1,3,5-trienyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
2-[3-cyano-4-[6-[4-(dibutylamino)-2-methoxyphenyl]hexa-1,3,5-trienyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile has a molecular weight of 612.70 g/mol, XLogP of 8.84, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-4-[6-[4-(dibutylamino)-2-methoxyphenyl]hexa-1,3,5-trienyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is sourced from PubChem (CID 86667577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).