2-[4-[7-[4-[(2E,4Z)-5-amino-2-cyanopenta-2,4-dienyl]phenyl]pyren-2-yl]phenyl]pyridine-3-carbonitrile

C40H26N4 — CID 144924911

About 2-[4-[7-[4-[(2E,4Z)-5-amino-2-cyanopenta-2,4-dienyl]phenyl]pyren-2-yl]phenyl]pyridine-3-carbonitrile

2-[4-[7-[4-[(2E,4Z)-5-amino-2-cyanopenta-2,4-dienyl]phenyl]pyren-2-yl]phenyl]pyridine-3-carbonitrile (PubChem CID 144924911) has the molecular formula C40H26N4 and a molecular weight of 562.68 g/mol. Its IUPAC name is 2-[4-[7-[4-[(2E,4Z)-5-amino-2-cyanopenta-2,4-dienyl]phenyl]pyren-2-yl]phenyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 2-[4-[7-[4-[(2E,4Z)-5-amino-2-cyanopenta-2,4-dienyl]phenyl]pyren-2-yl]phenyl]pyridine-3-carbonitrile
• PubChem CID: 144924911
• Molecular Formula: C40H26N4
• Molecular Weight: 562.68 g/mol
• Exact Mass: 562.22
• IUPAC Name: 2-[4-[7-[4-[(2E,4Z)-5-amino-2-cyanopenta-2,4-dienyl]phenyl]pyren-2-yl]phenyl]pyridine-3-carbonitrile
• SMILES: N#C/C(=C/C=C\N)Cc1ccc(-c2cc3ccc4cc(-c5ccc(-c6ncccc6C#N)cc5)cc5ccc(c2)c3c45)cc1
• InChI: InChI=1S/C40H26N4/c41-17-1-3-27(24-42)19-26-5-7-28(8-6-26)36-20-31-13-15-33-22-37(23-34-16-14-32(21-36)38(31)39(33)34)29-9-11-30(12-10-29)40-35(25-43)4-2-18-44-40/h1-18,20-23H,19,41H2/b17-1-,27-3+
• InChIKey: RWCJISDIMMGNCS-ABOMMTJSSA-N
• XLogP: 9.32
• TPSA: 86.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.68
LogP ≤ 5	9.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-[4-[(2E,4Z)-5-amino-2-cyanopenta-2,4-dienyl]phenyl]pyren-2-yl]phenyl]pyridine-3-carbonitrile?

The IUPAC name of 2-[4-[7-[4-[(2E,4Z)-5-amino-2-cyanopenta-2,4-dienyl]phenyl]pyren-2-yl]phenyl]pyridine-3-carbonitrile (CID 144924911) is 2-[4-[7-[4-[(2E,4Z)-5-amino-2-cyanopenta-2,4-dienyl]phenyl]pyren-2-yl]phenyl]pyridine-3-carbonitrile.

What is the SMILES notation for 2-[4-[7-[4-[(2E,4Z)-5-amino-2-cyanopenta-2,4-dienyl]phenyl]pyren-2-yl]phenyl]pyridine-3-carbonitrile?

The canonical SMILES for 2-[4-[7-[4-[(2E,4Z)-5-amino-2-cyanopenta-2,4-dienyl]phenyl]pyren-2-yl]phenyl]pyridine-3-carbonitrile is N#C/C(=C/C=C\N)Cc1ccc(-c2cc3ccc4cc(-c5ccc(-c6ncccc6C#N)cc5)cc5ccc(c2)c3c45)cc1.

What is the InChIKey of 2-[4-[7-[4-[(2E,4Z)-5-amino-2-cyanopenta-2,4-dienyl]phenyl]pyren-2-yl]phenyl]pyridine-3-carbonitrile?

The InChIKey is RWCJISDIMMGNCS-ABOMMTJSSA-N. The full InChI is InChI=1S/C40H26N4/c41-17-1-3-27(24-42)19-26-5-7-28(8-6-26)36-20-31-13-15-33-22-37(23-34-16-14-32(21-36)38(31)39(33)34)29-9-11-30(12-10-29)40-35(25-43)4-2-18-44-40/h1-18,20-23H,19,41H2/b17-1-,27-3+.

What are the key properties of 2-[4-[7-[4-[(2E,4Z)-5-amino-2-cyanopenta-2,4-dienyl]phenyl]pyren-2-yl]phenyl]pyridine-3-carbonitrile?

2-[4-[7-[4-[(2E,4Z)-5-amino-2-cyanopenta-2,4-dienyl]phenyl]pyren-2-yl]phenyl]pyridine-3-carbonitrile has a molecular weight of 562.68 g/mol, XLogP of 9.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[7-[4-[(2E,4Z)-5-amino-2-cyanopenta-2,4-dienyl]phenyl]pyren-2-yl]phenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 144924911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).