1-[4-(2-phenylethynyl)phenyl]-N-[4-[[4-(2-phenylethynyl)phenyl]methylideneamino]phenyl]methanimine

C36H24N2 — CID 600511

IUPAC1-[4-(2-phenylethynyl)phenyl]-N-[4-[[4-(2-phenylethynyl)phenyl]methylideneamino]phenyl]methanimine
SMILESC(#Cc1ccc(/C=N/c2ccc(/N=C/c3ccc(C#Cc4ccccc4)cc3)cc2)cc1)c1ccccc1
InChIInChI=1S/C36H24N2/c1-3-7-29(8-4-1)11-13-31-15-19-33(20-16-31)27-37-35-23-25-36(26-24-35)38-28-34-21-17-32(18-22-34)14-12-30-9-5-2-6-10-30/h1-10,15-28H/b37-27+,38-28+
InChIKeyBPPQFKATOHLGJB-RIGUPBQNSA-N
MW484.60 g/mol
LogP7.99
Rot. Bonds4

About 1-[4-(2-phenylethynyl)phenyl]-N-[4-[[4-(2-phenylethynyl)phenyl]methylideneamino]phenyl]methanimine

1-[4-(2-phenylethynyl)phenyl]-N-[4-[[4-(2-phenylethynyl)phenyl]methylideneamino]phenyl]methanimine (PubChem CID 600511) has the molecular formula C36H24N2 and a molecular weight of 484.60 g/mol. Its IUPAC name is 1-[4-(2-phenylethynyl)phenyl]-N-[4-[[4-(2-phenylethynyl)phenyl]methylideneamino]phenyl]methanimine.

Molecular Properties

Compound Name1-[4-(2-phenylethynyl)phenyl]-N-[4-[[4-(2-phenylethynyl)phenyl]methylideneamino]phenyl]methanimine
PubChem CID600511
Molecular FormulaC36H24N2
Molecular Weight484.60 g/mol
Exact Mass484.19
IUPAC Name1-[4-(2-phenylethynyl)phenyl]-N-[4-[[4-(2-phenylethynyl)phenyl]methylideneamino]phenyl]methanimine
SMILESC(#Cc1ccc(/C=N/c2ccc(/N=C/c3ccc(C#Cc4ccccc4)cc3)cc2)cc1)c1ccccc1
InChIInChI=1S/C36H24N2/c1-3-7-29(8-4-1)11-13-31-15-19-33(20-16-31)27-37-35-23-25-36(26-24-35)38-28-34-21-17-32(18-22-34)14-12-30-9-5-2-6-10-30/h1-10,15-28H/b37-27+,38-28+
InChIKeyBPPQFKATOHLGJB-RIGUPBQNSA-N
XLogP7.99
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.60
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-phenylethynyl)phenyl]-N-[4-[[4-(2-phenylethynyl)phenyl]methylideneamino]phenyl]methanimine?
The IUPAC name of 1-[4-(2-phenylethynyl)phenyl]-N-[4-[[4-(2-phenylethynyl)phenyl]methylideneamino]phenyl]methanimine (CID 600511) is 1-[4-(2-phenylethynyl)phenyl]-N-[4-[[4-(2-phenylethynyl)phenyl]methylideneamino]phenyl]methanimine.
What is the SMILES notation for 1-[4-(2-phenylethynyl)phenyl]-N-[4-[[4-(2-phenylethynyl)phenyl]methylideneamino]phenyl]methanimine?
The canonical SMILES for 1-[4-(2-phenylethynyl)phenyl]-N-[4-[[4-(2-phenylethynyl)phenyl]methylideneamino]phenyl]methanimine is C(#Cc1ccc(/C=N/c2ccc(/N=C/c3ccc(C#Cc4ccccc4)cc3)cc2)cc1)c1ccccc1.
What is the InChIKey of 1-[4-(2-phenylethynyl)phenyl]-N-[4-[[4-(2-phenylethynyl)phenyl]methylideneamino]phenyl]methanimine?
The InChIKey is BPPQFKATOHLGJB-RIGUPBQNSA-N. The full InChI is InChI=1S/C36H24N2/c1-3-7-29(8-4-1)11-13-31-15-19-33(20-16-31)27-37-35-23-25-36(26-24-35)38-28-34-21-17-32(18-22-34)14-12-30-9-5-2-6-10-30/h1-10,15-28H/b37-27+,38-28+.
What are the key properties of 1-[4-(2-phenylethynyl)phenyl]-N-[4-[[4-(2-phenylethynyl)phenyl]methylideneamino]phenyl]methanimine?
1-[4-(2-phenylethynyl)phenyl]-N-[4-[[4-(2-phenylethynyl)phenyl]methylideneamino]phenyl]methanimine has a molecular weight of 484.60 g/mol, XLogP of 7.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-phenylethynyl)phenyl]-N-[4-[[4-(2-phenylethynyl)phenyl]methylideneamino]phenyl]methanimine is sourced from PubChem (CID 600511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).