3-(N-phenylanilino)benzo[b]phenalen-7-one

C29H19NO — CID 86181284

IUPAC3-(N-phenylanilino)benzo[b]phenalen-7-one
SMILESO=C1c2ccccc2-c2ccc(N(c3ccccc3)c3ccccc3)c3cccc1c23
InChIInChI=1S/C29H19NO/c31-29-24-15-8-7-14-22(24)23-18-19-27(25-16-9-17-26(29)28(23)25)30(20-10-3-1-4-11-20)21-12-5-2-6-13-21/h1-19H
InChIKeyTUSVOUYGZKKLSK-UHFFFAOYSA-N
MW397.48 g/mol
LogP7.52
Rot. Bonds3

About 3-(N-phenylanilino)benzo[b]phenalen-7-one

3-(N-phenylanilino)benzo[b]phenalen-7-one (PubChem CID 86181284) has the molecular formula C29H19NO and a molecular weight of 397.48 g/mol. Its IUPAC name is 3-(N-phenylanilino)benzo[b]phenalen-7-one.

Molecular Properties

Compound Name3-(N-phenylanilino)benzo[b]phenalen-7-one
PubChem CID86181284
Molecular FormulaC29H19NO
Molecular Weight397.48 g/mol
Exact Mass397.15
IUPAC Name3-(N-phenylanilino)benzo[b]phenalen-7-one
SMILESO=C1c2ccccc2-c2ccc(N(c3ccccc3)c3ccccc3)c3cccc1c23
InChIInChI=1S/C29H19NO/c31-29-24-15-8-7-14-22(24)23-18-19-27(25-16-9-17-26(29)28(23)25)30(20-10-3-1-4-11-20)21-12-5-2-6-13-21/h1-19H
InChIKeyTUSVOUYGZKKLSK-UHFFFAOYSA-N
XLogP7.52
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.48
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(N-phenylanilino)benzo[b]phenalen-7-one?
The IUPAC name of 3-(N-phenylanilino)benzo[b]phenalen-7-one (CID 86181284) is 3-(N-phenylanilino)benzo[b]phenalen-7-one.
What is the SMILES notation for 3-(N-phenylanilino)benzo[b]phenalen-7-one?
The canonical SMILES for 3-(N-phenylanilino)benzo[b]phenalen-7-one is O=C1c2ccccc2-c2ccc(N(c3ccccc3)c3ccccc3)c3cccc1c23.
What is the InChIKey of 3-(N-phenylanilino)benzo[b]phenalen-7-one?
The InChIKey is TUSVOUYGZKKLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19NO/c31-29-24-15-8-7-14-22(24)23-18-19-27(25-16-9-17-26(29)28(23)25)30(20-10-3-1-4-11-20)21-12-5-2-6-13-21/h1-19H.
What are the key properties of 3-(N-phenylanilino)benzo[b]phenalen-7-one?
3-(N-phenylanilino)benzo[b]phenalen-7-one has a molecular weight of 397.48 g/mol, XLogP of 7.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-phenylanilino)benzo[b]phenalen-7-one is sourced from PubChem (CID 86181284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).