1-pyren-1-yl-N-[2-(pyren-1-ylmethylideneamino)phenyl]methanimine

C40H24N2 — CID 162788076

IUPAC1-pyren-1-yl-N-[2-(pyren-1-ylmethylideneamino)phenyl]methanimine
SMILESC(=N/c1ccccc1/N=C/c1ccc2ccc3cccc4ccc1c2c34)\c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C40H24N2/c1-2-10-36(42-24-32-18-16-30-14-12-26-6-4-8-28-20-22-34(32)40(30)38(26)28)35(9-1)41-23-31-17-15-29-13-11-25-5-3-7-27-19-21-33(31)39(29)37(25)27/h1-24H/b41-23+,42-24+
InChIKeyUNBMEEHFYCSQKP-WAJJMWJGSA-N
MW532.65 g/mol
LogP10.98
Rot. Bonds4

About 1-pyren-1-yl-N-[2-(pyren-1-ylmethylideneamino)phenyl]methanimine

1-pyren-1-yl-N-[2-(pyren-1-ylmethylideneamino)phenyl]methanimine (PubChem CID 162788076) has the molecular formula C40H24N2 and a molecular weight of 532.65 g/mol. Its IUPAC name is 1-pyren-1-yl-N-[2-(pyren-1-ylmethylideneamino)phenyl]methanimine.

Molecular Properties

Compound Name1-pyren-1-yl-N-[2-(pyren-1-ylmethylideneamino)phenyl]methanimine
PubChem CID162788076
Molecular FormulaC40H24N2
Molecular Weight532.65 g/mol
Exact Mass532.19
IUPAC Name1-pyren-1-yl-N-[2-(pyren-1-ylmethylideneamino)phenyl]methanimine
SMILESC(=N/c1ccccc1/N=C/c1ccc2ccc3cccc4ccc1c2c34)\c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C40H24N2/c1-2-10-36(42-24-32-18-16-30-14-12-26-6-4-8-28-20-22-34(32)40(30)38(26)28)35(9-1)41-23-31-17-15-29-13-11-25-5-3-7-27-19-21-33(31)39(29)37(25)27/h1-24H/b41-23+,42-24+
InChIKeyUNBMEEHFYCSQKP-WAJJMWJGSA-N
XLogP10.98
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.65
LogP ≤ 510.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-pyren-1-yl-N-[2-(pyren-1-ylmethylideneamino)phenyl]methanimine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-pyren-1-yl-N-[2-(pyren-1-ylmethylideneamino)phenyl]methanimine?
The IUPAC name of 1-pyren-1-yl-N-[2-(pyren-1-ylmethylideneamino)phenyl]methanimine (CID 162788076) is 1-pyren-1-yl-N-[2-(pyren-1-ylmethylideneamino)phenyl]methanimine.
What is the SMILES notation for 1-pyren-1-yl-N-[2-(pyren-1-ylmethylideneamino)phenyl]methanimine?
The canonical SMILES for 1-pyren-1-yl-N-[2-(pyren-1-ylmethylideneamino)phenyl]methanimine is C(=N/c1ccccc1/N=C/c1ccc2ccc3cccc4ccc1c2c34)\c1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of 1-pyren-1-yl-N-[2-(pyren-1-ylmethylideneamino)phenyl]methanimine?
The InChIKey is UNBMEEHFYCSQKP-WAJJMWJGSA-N. The full InChI is InChI=1S/C40H24N2/c1-2-10-36(42-24-32-18-16-30-14-12-26-6-4-8-28-20-22-34(32)40(30)38(26)28)35(9-1)41-23-31-17-15-29-13-11-25-5-3-7-27-19-21-33(31)39(29)37(25)27/h1-24H/b41-23+,42-24+.
What are the key properties of 1-pyren-1-yl-N-[2-(pyren-1-ylmethylideneamino)phenyl]methanimine?
1-pyren-1-yl-N-[2-(pyren-1-ylmethylideneamino)phenyl]methanimine has a molecular weight of 532.65 g/mol, XLogP of 10.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyren-1-yl-N-[2-(pyren-1-ylmethylideneamino)phenyl]methanimine is sourced from PubChem (CID 162788076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).