1-phenyl-N-[6-(pyridin-4-ylmethylideneamino)pyren-1-yl]methanimine

C29H19N3 — CID 167570981

IUPAC1-phenyl-N-[6-(pyridin-4-ylmethylideneamino)pyren-1-yl]methanimine
SMILESC(=N/c1ccc2ccc3c(/N=C/c4ccncc4)ccc4ccc1c2c43)\c1ccccc1
InChIInChI=1S/C29H19N3/c1-2-4-20(5-3-1)18-31-26-12-8-22-7-11-25-27(32-19-21-14-16-30-17-15-21)13-9-23-6-10-24(26)28(22)29(23)25/h1-19H/b31-18+,32-19+
InChIKeyGXWWOPGGOUNCMS-QCPYDNSOSA-N
MW409.49 g/mol
LogP7.48
Rot. Bonds4

About 1-phenyl-N-[6-(pyridin-4-ylmethylideneamino)pyren-1-yl]methanimine

1-phenyl-N-[6-(pyridin-4-ylmethylideneamino)pyren-1-yl]methanimine (PubChem CID 167570981) has the molecular formula C29H19N3 and a molecular weight of 409.49 g/mol. Its IUPAC name is 1-phenyl-N-[6-(pyridin-4-ylmethylideneamino)pyren-1-yl]methanimine.

Molecular Properties

Compound Name1-phenyl-N-[6-(pyridin-4-ylmethylideneamino)pyren-1-yl]methanimine
PubChem CID167570981
Molecular FormulaC29H19N3
Molecular Weight409.49 g/mol
Exact Mass409.16
IUPAC Name1-phenyl-N-[6-(pyridin-4-ylmethylideneamino)pyren-1-yl]methanimine
SMILESC(=N/c1ccc2ccc3c(/N=C/c4ccncc4)ccc4ccc1c2c43)\c1ccccc1
InChIInChI=1S/C29H19N3/c1-2-4-20(5-3-1)18-31-26-12-8-22-7-11-25-27(32-19-21-14-16-30-17-15-21)13-9-23-6-10-24(26)28(22)29(23)25/h1-19H/b31-18+,32-19+
InChIKeyGXWWOPGGOUNCMS-QCPYDNSOSA-N
XLogP7.48
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.49
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-N-[6-(pyridin-4-ylmethylideneamino)pyren-1-yl]methanimine?
The IUPAC name of 1-phenyl-N-[6-(pyridin-4-ylmethylideneamino)pyren-1-yl]methanimine (CID 167570981) is 1-phenyl-N-[6-(pyridin-4-ylmethylideneamino)pyren-1-yl]methanimine.
What is the SMILES notation for 1-phenyl-N-[6-(pyridin-4-ylmethylideneamino)pyren-1-yl]methanimine?
The canonical SMILES for 1-phenyl-N-[6-(pyridin-4-ylmethylideneamino)pyren-1-yl]methanimine is C(=N/c1ccc2ccc3c(/N=C/c4ccncc4)ccc4ccc1c2c43)\c1ccccc1.
What is the InChIKey of 1-phenyl-N-[6-(pyridin-4-ylmethylideneamino)pyren-1-yl]methanimine?
The InChIKey is GXWWOPGGOUNCMS-QCPYDNSOSA-N. The full InChI is InChI=1S/C29H19N3/c1-2-4-20(5-3-1)18-31-26-12-8-22-7-11-25-27(32-19-21-14-16-30-17-15-21)13-9-23-6-10-24(26)28(22)29(23)25/h1-19H/b31-18+,32-19+.
What are the key properties of 1-phenyl-N-[6-(pyridin-4-ylmethylideneamino)pyren-1-yl]methanimine?
1-phenyl-N-[6-(pyridin-4-ylmethylideneamino)pyren-1-yl]methanimine has a molecular weight of 409.49 g/mol, XLogP of 7.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-N-[6-(pyridin-4-ylmethylideneamino)pyren-1-yl]methanimine is sourced from PubChem (CID 167570981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).