(2Z)-1-[6-[6-[4-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-2-pyridinyl]-4-phenyl-2-pyridinyl]penta-2,4-dien-1-imine

C49H35N5 — CID 164817087

About (2Z)-1-[6-[6-[4-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-2-pyridinyl]-4-phenyl-2-pyridinyl]penta-2,4-dien-1-imine

(2Z)-1-[6-[6-[4-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-2-pyridinyl]-4-phenyl-2-pyridinyl]penta-2,4-dien-1-imine (PubChem CID 164817087) has the molecular formula C49H35N5 and a molecular weight of 693.85 g/mol. Its IUPAC name is (2Z)-1-[6-[6-[4-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-2-pyridinyl]-4-phenyl-2-pyridinyl]penta-2,4-dien-1-imine.

Molecular Properties

• Compound Name: (2Z)-1-[6-[6-[4-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-2-pyridinyl]-4-phenyl-2-pyridinyl]penta-2,4-dien-1-imine
• PubChem CID: 164817087
• Molecular Formula: C49H35N5
• Molecular Weight: 693.85 g/mol
• Exact Mass: 693.29
• IUPAC Name: (2Z)-1-[6-[6-[4-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-2-pyridinyl]-4-phenyl-2-pyridinyl]penta-2,4-dien-1-imine
• SMILES: [H]/N=C(\C=C/C=C)c1cc(-c2ccccc2)cc(-c2cccc(-c3ccc(-c4ccccc4-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cc3)n2)n1
• InChI: InChI=1S/C49H35N5/c1-2-3-24-42(50)47-31-39(34-16-7-4-8-17-34)32-48(52-47)44-26-15-25-43(51-44)38-29-27-35(28-30-38)40-22-13-14-23-41(40)49-53-45(36-18-9-5-10-19-36)33-46(54-49)37-20-11-6-12-21-37/h2-33,50H,1H2/b24-3-,50-42+
• InChIKey: HORANFJZRVZFQG-OLNXQHIVSA-N
• XLogP: 12.05
• TPSA: 75.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.85
LogP ≤ 5	12.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-1-[6-[6-[4-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-2-pyridinyl]-4-phenyl-2-pyridinyl]penta-2,4-dien-1-imine?

The IUPAC name of (2Z)-1-[6-[6-[4-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-2-pyridinyl]-4-phenyl-2-pyridinyl]penta-2,4-dien-1-imine (CID 164817087) is (2Z)-1-[6-[6-[4-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-2-pyridinyl]-4-phenyl-2-pyridinyl]penta-2,4-dien-1-imine.

What is the SMILES notation for (2Z)-1-[6-[6-[4-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-2-pyridinyl]-4-phenyl-2-pyridinyl]penta-2,4-dien-1-imine?

The canonical SMILES for (2Z)-1-[6-[6-[4-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-2-pyridinyl]-4-phenyl-2-pyridinyl]penta-2,4-dien-1-imine is [H]/N=C(\C=C/C=C)c1cc(-c2ccccc2)cc(-c2cccc(-c3ccc(-c4ccccc4-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cc3)n2)n1.

What is the InChIKey of (2Z)-1-[6-[6-[4-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-2-pyridinyl]-4-phenyl-2-pyridinyl]penta-2,4-dien-1-imine?

The InChIKey is HORANFJZRVZFQG-OLNXQHIVSA-N. The full InChI is InChI=1S/C49H35N5/c1-2-3-24-42(50)47-31-39(34-16-7-4-8-17-34)32-48(52-47)44-26-15-25-43(51-44)38-29-27-35(28-30-38)40-22-13-14-23-41(40)49-53-45(36-18-9-5-10-19-36)33-46(54-49)37-20-11-6-12-21-37/h2-33,50H,1H2/b24-3-,50-42+.

What are the key properties of (2Z)-1-[6-[6-[4-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-2-pyridinyl]-4-phenyl-2-pyridinyl]penta-2,4-dien-1-imine?

(2Z)-1-[6-[6-[4-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-2-pyridinyl]-4-phenyl-2-pyridinyl]penta-2,4-dien-1-imine has a molecular weight of 693.85 g/mol, XLogP of 12.05, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-1-[6-[6-[4-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-2-pyridinyl]-4-phenyl-2-pyridinyl]penta-2,4-dien-1-imine is sourced from PubChem (CID 164817087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).