N-[(1Z)-buta-1,3-dienyl]ethanimine;ethane;4-[6-(4-pyridin-4-ylphenyl)pyren-1-yl]pyridine

C40H35N3 — CID 144553842

About N-[(1Z)-buta-1,3-dienyl]ethanimine;ethane;4-[6-(4-pyridin-4-ylphenyl)pyren-1-yl]pyridine

N-[(1Z)-buta-1,3-dienyl]ethanimine;ethane;4-[6-(4-pyridin-4-ylphenyl)pyren-1-yl]pyridine (PubChem CID 144553842) has the molecular formula C40H35N3 and a molecular weight of 557.74 g/mol. Its IUPAC name is N-[(1Z)-buta-1,3-dienyl]ethanimine;ethane;4-[6-(4-pyridin-4-ylphenyl)pyren-1-yl]pyridine.

Molecular Properties

• Compound Name: N-[(1Z)-buta-1,3-dienyl]ethanimine;ethane;4-[6-(4-pyridin-4-ylphenyl)pyren-1-yl]pyridine
• PubChem CID: 144553842
• Molecular Formula: C40H35N3
• Molecular Weight: 557.74 g/mol
• Exact Mass: 557.28
• IUPAC Name: N-[(1Z)-buta-1,3-dienyl]ethanimine;ethane;4-[6-(4-pyridin-4-ylphenyl)pyren-1-yl]pyridine
• SMILES: C=C/C=C\N=C\C.CC.c1cc(-c2ccc(-c3ccc4ccc5c(-c6ccncc6)ccc6ccc3c4c65)cc2)ccn1
• InChI: InChI=1S/C32H20N2.C6H9N.C2H6/c1-3-23(4-2-21(1)22-13-17-33-18-14-22)27-9-5-25-8-12-30-28(24-15-19-34-20-16-24)10-6-26-7-11-29(27)31(25)32(26)30;1-3-5-6-7-4-2;1-2/h1-20H;3-6H,1H2,2H3;1-2H3/b;6-5-,7-4+
• InChIKey: HJFIQOKFBPBYHA-YGWLYJDPSA-N
• XLogP: 11.18
• TPSA: 38.14 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.74
LogP ≤ 5	11.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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 N-[(1Z)-buta-1,3-dienyl]ethanimine;ethane;4-[6-(4-pyridin-4-ylphenyl)pyren-1-yl]pyridine?

The IUPAC name of N-[(1Z)-buta-1,3-dienyl]ethanimine;ethane;4-[6-(4-pyridin-4-ylphenyl)pyren-1-yl]pyridine (CID 144553842) is N-[(1Z)-buta-1,3-dienyl]ethanimine;ethane;4-[6-(4-pyridin-4-ylphenyl)pyren-1-yl]pyridine.

What is the SMILES notation for N-[(1Z)-buta-1,3-dienyl]ethanimine;ethane;4-[6-(4-pyridin-4-ylphenyl)pyren-1-yl]pyridine?

The canonical SMILES for N-[(1Z)-buta-1,3-dienyl]ethanimine;ethane;4-[6-(4-pyridin-4-ylphenyl)pyren-1-yl]pyridine is C=C/C=C\N=C\C.CC.c1cc(-c2ccc(-c3ccc4ccc5c(-c6ccncc6)ccc6ccc3c4c65)cc2)ccn1.

What is the InChIKey of N-[(1Z)-buta-1,3-dienyl]ethanimine;ethane;4-[6-(4-pyridin-4-ylphenyl)pyren-1-yl]pyridine?

The InChIKey is HJFIQOKFBPBYHA-YGWLYJDPSA-N. The full InChI is InChI=1S/C32H20N2.C6H9N.C2H6/c1-3-23(4-2-21(1)22-13-17-33-18-14-22)27-9-5-25-8-12-30-28(24-15-19-34-20-16-24)10-6-26-7-11-29(27)31(25)32(26)30;1-3-5-6-7-4-2;1-2/h1-20H;3-6H,1H2,2H3;1-2H3/b;6-5-,7-4+;.

What are the key properties of N-[(1Z)-buta-1,3-dienyl]ethanimine;ethane;4-[6-(4-pyridin-4-ylphenyl)pyren-1-yl]pyridine?

N-[(1Z)-buta-1,3-dienyl]ethanimine;ethane;4-[6-(4-pyridin-4-ylphenyl)pyren-1-yl]pyridine has a molecular weight of 557.74 g/mol, XLogP of 11.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1Z)-buta-1,3-dienyl]ethanimine;ethane;4-[6-(4-pyridin-4-ylphenyl)pyren-1-yl]pyridine is sourced from PubChem (CID 144553842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).