3-methyl-2-(1,10-phenanthrolin-2-yloxy)-N,N-diphenylaniline

C31H23N3O — CID 166442528

IUPAC3-methyl-2-(1,10-phenanthrolin-2-yloxy)-N,N-diphenylaniline
SMILESCc1cccc(N(c2ccccc2)c2ccccc2)c1Oc1ccc2ccc3cccnc3c2n1
InChIInChI=1S/C31H23N3O/c1-22-10-8-16-27(34(25-12-4-2-5-13-25)26-14-6-3-7-15-26)31(22)35-28-20-19-24-18-17-23-11-9-21-32-29(23)30(24)33-28/h2-21H,1H3
InChIKeyPKVFFXPNVDMSJU-UHFFFAOYSA-N
MW453.55 g/mol
LogP8.35
Rot. Bonds5

About 3-methyl-2-(1,10-phenanthrolin-2-yloxy)-N,N-diphenylaniline

3-methyl-2-(1,10-phenanthrolin-2-yloxy)-N,N-diphenylaniline (PubChem CID 166442528) has the molecular formula C31H23N3O and a molecular weight of 453.55 g/mol. Its IUPAC name is 3-methyl-2-(1,10-phenanthrolin-2-yloxy)-N,N-diphenylaniline.

Molecular Properties

Compound Name3-methyl-2-(1,10-phenanthrolin-2-yloxy)-N,N-diphenylaniline
PubChem CID166442528
Molecular FormulaC31H23N3O
Molecular Weight453.55 g/mol
Exact Mass453.18
IUPAC Name3-methyl-2-(1,10-phenanthrolin-2-yloxy)-N,N-diphenylaniline
SMILESCc1cccc(N(c2ccccc2)c2ccccc2)c1Oc1ccc2ccc3cccnc3c2n1
InChIInChI=1S/C31H23N3O/c1-22-10-8-16-27(34(25-12-4-2-5-13-25)26-14-6-3-7-15-26)31(22)35-28-20-19-24-18-17-23-11-9-21-32-29(23)30(24)33-28/h2-21H,1H3
InChIKeyPKVFFXPNVDMSJU-UHFFFAOYSA-N
XLogP8.35
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.55
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(1,10-phenanthrolin-2-yloxy)-N,N-diphenylaniline?
The IUPAC name of 3-methyl-2-(1,10-phenanthrolin-2-yloxy)-N,N-diphenylaniline (CID 166442528) is 3-methyl-2-(1,10-phenanthrolin-2-yloxy)-N,N-diphenylaniline.
What is the SMILES notation for 3-methyl-2-(1,10-phenanthrolin-2-yloxy)-N,N-diphenylaniline?
The canonical SMILES for 3-methyl-2-(1,10-phenanthrolin-2-yloxy)-N,N-diphenylaniline is Cc1cccc(N(c2ccccc2)c2ccccc2)c1Oc1ccc2ccc3cccnc3c2n1.
What is the InChIKey of 3-methyl-2-(1,10-phenanthrolin-2-yloxy)-N,N-diphenylaniline?
The InChIKey is PKVFFXPNVDMSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23N3O/c1-22-10-8-16-27(34(25-12-4-2-5-13-25)26-14-6-3-7-15-26)31(22)35-28-20-19-24-18-17-23-11-9-21-32-29(23)30(24)33-28/h2-21H,1H3.
What are the key properties of 3-methyl-2-(1,10-phenanthrolin-2-yloxy)-N,N-diphenylaniline?
3-methyl-2-(1,10-phenanthrolin-2-yloxy)-N,N-diphenylaniline has a molecular weight of 453.55 g/mol, XLogP of 8.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(1,10-phenanthrolin-2-yloxy)-N,N-diphenylaniline is sourced from PubChem (CID 166442528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).