2-[4-[(2Z)-1-cyano-2-(1-hexadecylquinolin-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile

C37H44N4 — CID 177444113

About 2-[4-[(2Z)-1-cyano-2-(1-hexadecylquinolin-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile

2-[4-[(2Z)-1-cyano-2-(1-hexadecylquinolin-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile (PubChem CID 177444113) has the molecular formula C37H44N4 and a molecular weight of 544.79 g/mol. Its IUPAC name is 2-[4-[(2Z)-1-cyano-2-(1-hexadecylquinolin-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[4-[(2Z)-1-cyano-2-(1-hexadecylquinolin-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile
• PubChem CID: 177444113
• Molecular Formula: C37H44N4
• Molecular Weight: 544.79 g/mol
• Exact Mass: 544.36
• IUPAC Name: 2-[4-[(2Z)-1-cyano-2-(1-hexadecylquinolin-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile
• SMILES: CCCCCCCCCCCCCCCCN1C=C/C(=C/C(C#N)=c2ccc(=C(C#N)C#N)cc2)c2ccccc21
• InChI: InChI=1S/C37H44N4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25-41-26-24-33(36-18-15-16-19-37(36)41)27-34(28-38)31-20-22-32(23-21-31)35(29-39)30-40/h15-16,18-24,26-27H,2-14,17,25H2,1H3/b33-27-
• InChIKey: LABFAXWEJSMSIZ-KGGMANCPSA-N
• XLogP: 8.46
• TPSA: 74.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.79
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2Z)-1-cyano-2-(1-hexadecylquinolin-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile?

The IUPAC name of 2-[4-[(2Z)-1-cyano-2-(1-hexadecylquinolin-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile (CID 177444113) is 2-[4-[(2Z)-1-cyano-2-(1-hexadecylquinolin-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile.

What is the SMILES notation for 2-[4-[(2Z)-1-cyano-2-(1-hexadecylquinolin-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile?

The canonical SMILES for 2-[4-[(2Z)-1-cyano-2-(1-hexadecylquinolin-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile is CCCCCCCCCCCCCCCCN1C=C/C(=C/C(C#N)=c2ccc(=C(C#N)C#N)cc2)c2ccccc21.

What is the InChIKey of 2-[4-[(2Z)-1-cyano-2-(1-hexadecylquinolin-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile?

The InChIKey is LABFAXWEJSMSIZ-KGGMANCPSA-N. The full InChI is InChI=1S/C37H44N4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25-41-26-24-33(36-18-15-16-19-37(36)41)27-34(28-38)31-20-22-32(23-21-31)35(29-39)30-40/h15-16,18-24,26-27H,2-14,17,25H2,1H3/b33-27-.

What are the key properties of 2-[4-[(2Z)-1-cyano-2-(1-hexadecylquinolin-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile?

2-[4-[(2Z)-1-cyano-2-(1-hexadecylquinolin-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile has a molecular weight of 544.79 g/mol, XLogP of 8.46, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2Z)-1-cyano-2-(1-hexadecylquinolin-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile is sourced from PubChem (CID 177444113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).