1,4-dimethoxy-9-N,10-N-diphenylanthracene-9,10-diimine

C28H22N2O2 — CID 10341955

IUPAC1,4-dimethoxy-9-N,10-N-diphenylanthracene-9,10-diimine
SMILESCOc1ccc(OC)c2c1/C(=N/c1ccccc1)c1ccccc1/C2=N\c1ccccc1
InChIInChI=1S/C28H22N2O2/c1-31-23-17-18-24(32-2)26-25(23)27(29-19-11-5-3-6-12-19)21-15-9-10-16-22(21)28(26)30-20-13-7-4-8-14-20/h3-18H,1-2H3/b29-27+,30-28+
InChIKeyPJHNKDSEXZGZPD-QAVVBOBSSA-N
MW418.50 g/mol
LogP6.36
Rot. Bonds4

About 1,4-dimethoxy-9-N,10-N-diphenylanthracene-9,10-diimine

1,4-dimethoxy-9-N,10-N-diphenylanthracene-9,10-diimine (PubChem CID 10341955) has the molecular formula C28H22N2O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is 1,4-dimethoxy-9-N,10-N-diphenylanthracene-9,10-diimine.

Molecular Properties

Compound Name1,4-dimethoxy-9-N,10-N-diphenylanthracene-9,10-diimine
PubChem CID10341955
Molecular FormulaC28H22N2O2
Molecular Weight418.50 g/mol
Exact Mass418.17
IUPAC Name1,4-dimethoxy-9-N,10-N-diphenylanthracene-9,10-diimine
SMILESCOc1ccc(OC)c2c1/C(=N/c1ccccc1)c1ccccc1/C2=N\c1ccccc1
InChIInChI=1S/C28H22N2O2/c1-31-23-17-18-24(32-2)26-25(23)27(29-19-11-5-3-6-12-19)21-15-9-10-16-22(21)28(26)30-20-13-7-4-8-14-20/h3-18H,1-2H3/b29-27+,30-28+
InChIKeyPJHNKDSEXZGZPD-QAVVBOBSSA-N
XLogP6.36
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.50
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1,4-dimethoxy-9-N,10-N-diphenylanthracene-9,10-diimine?
The IUPAC name of 1,4-dimethoxy-9-N,10-N-diphenylanthracene-9,10-diimine (CID 10341955) is 1,4-dimethoxy-9-N,10-N-diphenylanthracene-9,10-diimine.
What is the SMILES notation for 1,4-dimethoxy-9-N,10-N-diphenylanthracene-9,10-diimine?
The canonical SMILES for 1,4-dimethoxy-9-N,10-N-diphenylanthracene-9,10-diimine is COc1ccc(OC)c2c1/C(=N/c1ccccc1)c1ccccc1/C2=N\c1ccccc1.
What is the InChIKey of 1,4-dimethoxy-9-N,10-N-diphenylanthracene-9,10-diimine?
The InChIKey is PJHNKDSEXZGZPD-QAVVBOBSSA-N. The full InChI is InChI=1S/C28H22N2O2/c1-31-23-17-18-24(32-2)26-25(23)27(29-19-11-5-3-6-12-19)21-15-9-10-16-22(21)28(26)30-20-13-7-4-8-14-20/h3-18H,1-2H3/b29-27+,30-28+.
What are the key properties of 1,4-dimethoxy-9-N,10-N-diphenylanthracene-9,10-diimine?
1,4-dimethoxy-9-N,10-N-diphenylanthracene-9,10-diimine has a molecular weight of 418.50 g/mol, XLogP of 6.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethoxy-9-N,10-N-diphenylanthracene-9,10-diimine is sourced from PubChem (CID 10341955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).