2-(1-phenanthren-9-ylethyl)benzo[f]isoindole-1,3-dione

C28H19NO2 — CID 85342407

IUPAC2-(1-phenanthren-9-ylethyl)benzo[f]isoindole-1,3-dione
SMILESCC(c1cc2ccccc2c2ccccc12)N1C(=O)c2cc3ccccc3cc2C1=O
InChIInChI=1S/C28H19NO2/c1-17(24-16-20-10-4-5-11-21(20)22-12-6-7-13-23(22)24)29-27(30)25-14-18-8-2-3-9-19(18)15-26(25)28(29)31/h2-17H,1H3
InChIKeyACNZEFMUSSRBPE-UHFFFAOYSA-N
MW401.47 g/mol
LogP6.50
Rot. Bonds2

About 2-(1-phenanthren-9-ylethyl)benzo[f]isoindole-1,3-dione

2-(1-phenanthren-9-ylethyl)benzo[f]isoindole-1,3-dione (PubChem CID 85342407) has the molecular formula C28H19NO2 and a molecular weight of 401.47 g/mol. Its IUPAC name is 2-(1-phenanthren-9-ylethyl)benzo[f]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(1-phenanthren-9-ylethyl)benzo[f]isoindole-1,3-dione
PubChem CID85342407
Molecular FormulaC28H19NO2
Molecular Weight401.47 g/mol
Exact Mass401.14
IUPAC Name2-(1-phenanthren-9-ylethyl)benzo[f]isoindole-1,3-dione
SMILESCC(c1cc2ccccc2c2ccccc12)N1C(=O)c2cc3ccccc3cc2C1=O
InChIInChI=1S/C28H19NO2/c1-17(24-16-20-10-4-5-11-21(20)22-12-6-7-13-23(22)24)29-27(30)25-14-18-8-2-3-9-19(18)15-26(25)28(29)31/h2-17H,1H3
InChIKeyACNZEFMUSSRBPE-UHFFFAOYSA-N
XLogP6.50
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.47
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(1-phenanthren-9-ylethyl)benzo[f]isoindole-1,3-dione with MolForge

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Related Compounds

9-(1-methoxyethyl)phenanthrene
CID 59800346
6-propan-2-ylbenzo[a]anthracene
CID 90474215
methyl 2,3-dihydroxy-3-phenanthren-9-ylpropanoate
CID 171865077
2-[1-(4-bromoisoquinolin-3-yl)ethyl]isoindole-1,3-dione
CID 67516756
2-[(2S)-2-hydroxypropyl]naphtho[2,3-f]isoindole-1,3-dione
CID 102159608
(1S)-3-methyl-1-phenanthren-9-ylbutan-1-amine
CID 171232441
(3-methoxyphenyl)-phenanthren-9-ylmethanol
CID 72942494
(2S)-2-(1,3-dioxobenzo[f]isoindol-2-yl)-3,3-dimethylbutanoic acid
CID 11981974
2-iodobenzo[f]isoindole-1,3-dione
CID 71490809
(1S,2R)-1-amino-3-methyl-1-phenanthren-9-ylpentan-2-ol
CID 171270480
2-[(1S)-1-phenylethyl]isoindole-1,3-dione
CID 792943
(1R)-N-[(1R)-1-phenanthren-9-ylethyl]-1-phenylethanamine
CID 102238248

Frequently Asked Questions

What is the IUPAC name of 2-(1-phenanthren-9-ylethyl)benzo[f]isoindole-1,3-dione?
The IUPAC name of 2-(1-phenanthren-9-ylethyl)benzo[f]isoindole-1,3-dione (CID 85342407) is 2-(1-phenanthren-9-ylethyl)benzo[f]isoindole-1,3-dione.
What is the SMILES notation for 2-(1-phenanthren-9-ylethyl)benzo[f]isoindole-1,3-dione?
The canonical SMILES for 2-(1-phenanthren-9-ylethyl)benzo[f]isoindole-1,3-dione is CC(c1cc2ccccc2c2ccccc12)N1C(=O)c2cc3ccccc3cc2C1=O.
What is the InChIKey of 2-(1-phenanthren-9-ylethyl)benzo[f]isoindole-1,3-dione?
The InChIKey is ACNZEFMUSSRBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19NO2/c1-17(24-16-20-10-4-5-11-21(20)22-12-6-7-13-23(22)24)29-27(30)25-14-18-8-2-3-9-19(18)15-26(25)28(29)31/h2-17H,1H3.
What are the key properties of 2-(1-phenanthren-9-ylethyl)benzo[f]isoindole-1,3-dione?
2-(1-phenanthren-9-ylethyl)benzo[f]isoindole-1,3-dione has a molecular weight of 401.47 g/mol, XLogP of 6.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-phenanthren-9-ylethyl)benzo[f]isoindole-1,3-dione is sourced from PubChem (CID 85342407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).