bis(N,N'-bis(2-methylphenyl)methanediimine);1H-phenalene

C43H38N4 — CID 155141768

IUPACbis(N,N'-bis(2-methylphenyl)methanediimine);1H-phenalene
SMILESC1=Cc2cccc3cccc(c23)C1.Cc1ccccc1N=C=Nc1ccccc1C.Cc1ccccc1N=C=Nc1ccccc1C
InChIInChI=1S/2C15H14N2.C13H10/c2*1-12-7-3-5-9-14(12)16-11-17-15-10-6-4-8-13(15)2;1-4-10-6-2-8-12-9-3-7-11(5-1)13(10)12/h2*3-10H,1-2H3;1-8H,9H2
InChIKeyMOWCAFYOUWBQNQ-UHFFFAOYSA-N
MW610.81 g/mol
LogP12.29
Rot. Bonds4

About bis(N,N'-bis(2-methylphenyl)methanediimine);1H-phenalene

bis(N,N'-bis(2-methylphenyl)methanediimine);1H-phenalene (PubChem CID 155141768) has the molecular formula C43H38N4 and a molecular weight of 610.81 g/mol. Its IUPAC name is bis(N,N'-bis(2-methylphenyl)methanediimine);1H-phenalene.

Molecular Properties

Compound Namebis(N,N'-bis(2-methylphenyl)methanediimine);1H-phenalene
PubChem CID155141768
Molecular FormulaC43H38N4
Molecular Weight610.81 g/mol
Exact Mass610.31
IUPAC Namebis(N,N'-bis(2-methylphenyl)methanediimine);1H-phenalene
SMILESC1=Cc2cccc3cccc(c23)C1.Cc1ccccc1N=C=Nc1ccccc1C.Cc1ccccc1N=C=Nc1ccccc1C
InChIInChI=1S/2C15H14N2.C13H10/c2*1-12-7-3-5-9-14(12)16-11-17-15-10-6-4-8-13(15)2;1-4-10-6-2-8-12-9-3-7-11(5-1)13(10)12/h2*3-10H,1-2H3;1-8H,9H2
InChIKeyMOWCAFYOUWBQNQ-UHFFFAOYSA-N
XLogP12.29
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.81
LogP ≤ 512.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(N,N'-bis(2-methylphenyl)methanediimine);1H-phenalene?
The IUPAC name of bis(N,N'-bis(2-methylphenyl)methanediimine);1H-phenalene (CID 155141768) is bis(N,N'-bis(2-methylphenyl)methanediimine);1H-phenalene.
What is the SMILES notation for bis(N,N'-bis(2-methylphenyl)methanediimine);1H-phenalene?
The canonical SMILES for bis(N,N'-bis(2-methylphenyl)methanediimine);1H-phenalene is C1=Cc2cccc3cccc(c23)C1.Cc1ccccc1N=C=Nc1ccccc1C.Cc1ccccc1N=C=Nc1ccccc1C.
What is the InChIKey of bis(N,N'-bis(2-methylphenyl)methanediimine);1H-phenalene?
The InChIKey is MOWCAFYOUWBQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H14N2.C13H10/c2*1-12-7-3-5-9-14(12)16-11-17-15-10-6-4-8-13(15)2;1-4-10-6-2-8-12-9-3-7-11(5-1)13(10)12/h2*3-10H,1-2H3;1-8H,9H2.
What are the key properties of bis(N,N'-bis(2-methylphenyl)methanediimine);1H-phenalene?
bis(N,N'-bis(2-methylphenyl)methanediimine);1H-phenalene has a molecular weight of 610.81 g/mol, XLogP of 12.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N,N'-bis(2-methylphenyl)methanediimine);1H-phenalene is sourced from PubChem (CID 155141768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).