2-[1-butyl-3-cyano-4-[(E)-2-[4-(dibutylamino)-2-hexoxyphenyl]ethenyl]-5-oxopyrrol-2-ylidene]propanedinitrile

C34H45N5O2 — CID 118909832

About 2-[1-butyl-3-cyano-4-[(E)-2-[4-(dibutylamino)-2-hexoxyphenyl]ethenyl]-5-oxopyrrol-2-ylidene]propanedinitrile

2-[1-butyl-3-cyano-4-[(E)-2-[4-(dibutylamino)-2-hexoxyphenyl]ethenyl]-5-oxopyrrol-2-ylidene]propanedinitrile (PubChem CID 118909832) has the molecular formula C34H45N5O2 and a molecular weight of 555.77 g/mol. Its IUPAC name is 2-[1-butyl-3-cyano-4-[(E)-2-[4-(dibutylamino)-2-hexoxyphenyl]ethenyl]-5-oxopyrrol-2-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[1-butyl-3-cyano-4-[(E)-2-[4-(dibutylamino)-2-hexoxyphenyl]ethenyl]-5-oxopyrrol-2-ylidene]propanedinitrile
• PubChem CID: 118909832
• Molecular Formula: C34H45N5O2
• Molecular Weight: 555.77 g/mol
• Exact Mass: 555.36
• IUPAC Name: 2-[1-butyl-3-cyano-4-[(E)-2-[4-(dibutylamino)-2-hexoxyphenyl]ethenyl]-5-oxopyrrol-2-ylidene]propanedinitrile
• SMILES: CCCCCCOc1cc(N(CCCC)CCCC)ccc1/C=C/C1=C(C#N)C(=C(C#N)C#N)N(CCCC)C1=O
• InChI: InChI=1S/C34H45N5O2/c1-5-9-13-14-22-41-32-23-29(38(19-10-6-2)20-11-7-3)17-15-27(32)16-18-30-31(26-37)33(28(24-35)25-36)39(34(30)40)21-12-8-4/h15-18,23H,5-14,19-22H2,1-4H3/b18-16+
• InChIKey: XINNZFWKUNANAV-FBMGVBCBSA-N
• XLogP: 7.83
• TPSA: 104.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.77
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-butyl-3-cyano-4-[(E)-2-[4-(dibutylamino)-2-hexoxyphenyl]ethenyl]-5-oxopyrrol-2-ylidene]propanedinitrile?

The IUPAC name of 2-[1-butyl-3-cyano-4-[(E)-2-[4-(dibutylamino)-2-hexoxyphenyl]ethenyl]-5-oxopyrrol-2-ylidene]propanedinitrile (CID 118909832) is 2-[1-butyl-3-cyano-4-[(E)-2-[4-(dibutylamino)-2-hexoxyphenyl]ethenyl]-5-oxopyrrol-2-ylidene]propanedinitrile.

What is the SMILES notation for 2-[1-butyl-3-cyano-4-[(E)-2-[4-(dibutylamino)-2-hexoxyphenyl]ethenyl]-5-oxopyrrol-2-ylidene]propanedinitrile?

The canonical SMILES for 2-[1-butyl-3-cyano-4-[(E)-2-[4-(dibutylamino)-2-hexoxyphenyl]ethenyl]-5-oxopyrrol-2-ylidene]propanedinitrile is CCCCCCOc1cc(N(CCCC)CCCC)ccc1/C=C/C1=C(C#N)C(=C(C#N)C#N)N(CCCC)C1=O.

What is the InChIKey of 2-[1-butyl-3-cyano-4-[(E)-2-[4-(dibutylamino)-2-hexoxyphenyl]ethenyl]-5-oxopyrrol-2-ylidene]propanedinitrile?

The InChIKey is XINNZFWKUNANAV-FBMGVBCBSA-N. The full InChI is InChI=1S/C34H45N5O2/c1-5-9-13-14-22-41-32-23-29(38(19-10-6-2)20-11-7-3)17-15-27(32)16-18-30-31(26-37)33(28(24-35)25-36)39(34(30)40)21-12-8-4/h15-18,23H,5-14,19-22H2,1-4H3/b18-16+.

What are the key properties of 2-[1-butyl-3-cyano-4-[(E)-2-[4-(dibutylamino)-2-hexoxyphenyl]ethenyl]-5-oxopyrrol-2-ylidene]propanedinitrile?

2-[1-butyl-3-cyano-4-[(E)-2-[4-(dibutylamino)-2-hexoxyphenyl]ethenyl]-5-oxopyrrol-2-ylidene]propanedinitrile has a molecular weight of 555.77 g/mol, XLogP of 7.83, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-butyl-3-cyano-4-[(E)-2-[4-(dibutylamino)-2-hexoxyphenyl]ethenyl]-5-oxopyrrol-2-ylidene]propanedinitrile is sourced from PubChem (CID 118909832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).