3-(N-phenylanilino)phenaleno[3,2-b]pyridin-7-one

C28H18N2O — CID 139052068

IUPAC3-(N-phenylanilino)phenaleno[3,2-b]pyridin-7-one
SMILESO=C1c2cccnc2-c2ccc(N(c3ccccc3)c3ccccc3)c3cccc1c23
InChIInChI=1S/C28H18N2O/c31-28-23-14-7-13-21-25(17-16-22(26(21)23)27-24(28)15-8-18-29-27)30(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-18H
InChIKeyMWPCUHMZUMJRPB-UHFFFAOYSA-N
MW398.47 g/mol
LogP6.92
Rot. Bonds3

About 3-(N-phenylanilino)phenaleno[3,2-b]pyridin-7-one

3-(N-phenylanilino)phenaleno[3,2-b]pyridin-7-one (PubChem CID 139052068) has the molecular formula C28H18N2O and a molecular weight of 398.47 g/mol. Its IUPAC name is 3-(N-phenylanilino)phenaleno[3,2-b]pyridin-7-one.

Molecular Properties

Compound Name3-(N-phenylanilino)phenaleno[3,2-b]pyridin-7-one
PubChem CID139052068
Molecular FormulaC28H18N2O
Molecular Weight398.47 g/mol
Exact Mass398.14
IUPAC Name3-(N-phenylanilino)phenaleno[3,2-b]pyridin-7-one
SMILESO=C1c2cccnc2-c2ccc(N(c3ccccc3)c3ccccc3)c3cccc1c23
InChIInChI=1S/C28H18N2O/c31-28-23-14-7-13-21-25(17-16-22(26(21)23)27-24(28)15-8-18-29-27)30(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-18H
InChIKeyMWPCUHMZUMJRPB-UHFFFAOYSA-N
XLogP6.92
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.47
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(N-phenylanilino)phenaleno[3,2-b]pyridin-7-one?
The IUPAC name of 3-(N-phenylanilino)phenaleno[3,2-b]pyridin-7-one (CID 139052068) is 3-(N-phenylanilino)phenaleno[3,2-b]pyridin-7-one.
What is the SMILES notation for 3-(N-phenylanilino)phenaleno[3,2-b]pyridin-7-one?
The canonical SMILES for 3-(N-phenylanilino)phenaleno[3,2-b]pyridin-7-one is O=C1c2cccnc2-c2ccc(N(c3ccccc3)c3ccccc3)c3cccc1c23.
What is the InChIKey of 3-(N-phenylanilino)phenaleno[3,2-b]pyridin-7-one?
The InChIKey is MWPCUHMZUMJRPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18N2O/c31-28-23-14-7-13-21-25(17-16-22(26(21)23)27-24(28)15-8-18-29-27)30(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-18H.
What are the key properties of 3-(N-phenylanilino)phenaleno[3,2-b]pyridin-7-one?
3-(N-phenylanilino)phenaleno[3,2-b]pyridin-7-one has a molecular weight of 398.47 g/mol, XLogP of 6.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-phenylanilino)phenaleno[3,2-b]pyridin-7-one is sourced from PubChem (CID 139052068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).