1-N,2-N-bis(2,6-diethylphenyl)acenaphthylene-1,2-diimine

C32H32N2 — CID 11378297

IUPAC1-N,2-N-bis(2,6-diethylphenyl)acenaphthylene-1,2-diimine
SMILESCCc1cccc(CC)c1/N=C1C(=N/c2c(CC)cccc2CC)/c2cccc3cccc/1c23
InChIInChI=1S/C32H32N2/c1-5-21-13-9-14-22(6-2)29(21)33-31-26-19-11-17-25-18-12-20-27(28(25)26)32(31)34-30-23(7-3)15-10-16-24(30)8-4/h9-20H,5-8H2,1-4H3/b33-31+,34-32+
InChIKeyQDYLFGVRVULBPH-FMWAKIAMSA-N
MW444.62 g/mol
LogP8.34
Rot. Bonds6

About 1-N,2-N-bis(2,6-diethylphenyl)acenaphthylene-1,2-diimine

1-N,2-N-bis(2,6-diethylphenyl)acenaphthylene-1,2-diimine (PubChem CID 11378297) has the molecular formula C32H32N2 and a molecular weight of 444.62 g/mol. Its IUPAC name is 1-N,2-N-bis(2,6-diethylphenyl)acenaphthylene-1,2-diimine.

Molecular Properties

Compound Name1-N,2-N-bis(2,6-diethylphenyl)acenaphthylene-1,2-diimine
PubChem CID11378297
Molecular FormulaC32H32N2
Molecular Weight444.62 g/mol
Exact Mass444.26
IUPAC Name1-N,2-N-bis(2,6-diethylphenyl)acenaphthylene-1,2-diimine
SMILESCCc1cccc(CC)c1/N=C1C(=N/c2c(CC)cccc2CC)/c2cccc3cccc/1c23
InChIInChI=1S/C32H32N2/c1-5-21-13-9-14-22(6-2)29(21)33-31-26-19-11-17-25-18-12-20-27(28(25)26)32(31)34-30-23(7-3)15-10-16-24(30)8-4/h9-20H,5-8H2,1-4H3/b33-31+,34-32+
InChIKeyQDYLFGVRVULBPH-FMWAKIAMSA-N
XLogP8.34
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.62
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-N,2-N-bis(2,6-diethylphenyl)acenaphthylene-1,2-diimine 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-N,2-N-bis(2,6-diethylphenyl)acenaphthylene-1,2-diimine?
The IUPAC name of 1-N,2-N-bis(2,6-diethylphenyl)acenaphthylene-1,2-diimine (CID 11378297) is 1-N,2-N-bis(2,6-diethylphenyl)acenaphthylene-1,2-diimine.
What is the SMILES notation for 1-N,2-N-bis(2,6-diethylphenyl)acenaphthylene-1,2-diimine?
The canonical SMILES for 1-N,2-N-bis(2,6-diethylphenyl)acenaphthylene-1,2-diimine is CCc1cccc(CC)c1/N=C1C(=N/c2c(CC)cccc2CC)/c2cccc3cccc/1c23.
What is the InChIKey of 1-N,2-N-bis(2,6-diethylphenyl)acenaphthylene-1,2-diimine?
The InChIKey is QDYLFGVRVULBPH-FMWAKIAMSA-N. The full InChI is InChI=1S/C32H32N2/c1-5-21-13-9-14-22(6-2)29(21)33-31-26-19-11-17-25-18-12-20-27(28(25)26)32(31)34-30-23(7-3)15-10-16-24(30)8-4/h9-20H,5-8H2,1-4H3/b33-31+,34-32+.
What are the key properties of 1-N,2-N-bis(2,6-diethylphenyl)acenaphthylene-1,2-diimine?
1-N,2-N-bis(2,6-diethylphenyl)acenaphthylene-1,2-diimine has a molecular weight of 444.62 g/mol, XLogP of 8.34, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,2-N-bis(2,6-diethylphenyl)acenaphthylene-1,2-diimine is sourced from PubChem (CID 11378297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).