2-[3,5-bis(4-ethenylphenyl)phenyl]-3-imino-7-phenylbenzo[de]isoquinolin-1-one

C40H28N2O — CID 142620428

IUPAC2-[3,5-bis(4-ethenylphenyl)phenyl]-3-imino-7-phenylbenzo[de]isoquinolin-1-one
SMILES[H]/N=C1\c2cccc3c(-c4ccccc4)ccc(c23)C(=O)N1c1cc(-c2ccc(C=C)cc2)cc(-c2ccc(C=C)cc2)c1
InChIInChI=1S/C40H28N2O/c1-3-26-13-17-28(18-14-26)31-23-32(29-19-15-27(4-2)16-20-29)25-33(24-31)42-39(41)36-12-8-11-35-34(30-9-6-5-7-10-30)21-22-37(38(35)36)40(42)43/h3-25,41H,1-2H2/b41-39+
InChIKeyXJZOUPMSUPOVEB-OHYVAXEESA-N
MW552.68 g/mol
LogP10.11
Rot. Bonds6

About 2-[3,5-bis(4-ethenylphenyl)phenyl]-3-imino-7-phenylbenzo[de]isoquinolin-1-one

2-[3,5-bis(4-ethenylphenyl)phenyl]-3-imino-7-phenylbenzo[de]isoquinolin-1-one (PubChem CID 142620428) has the molecular formula C40H28N2O and a molecular weight of 552.68 g/mol. Its IUPAC name is 2-[3,5-bis(4-ethenylphenyl)phenyl]-3-imino-7-phenylbenzo[de]isoquinolin-1-one.

Molecular Properties

Compound Name2-[3,5-bis(4-ethenylphenyl)phenyl]-3-imino-7-phenylbenzo[de]isoquinolin-1-one
PubChem CID142620428
Molecular FormulaC40H28N2O
Molecular Weight552.68 g/mol
Exact Mass552.22
IUPAC Name2-[3,5-bis(4-ethenylphenyl)phenyl]-3-imino-7-phenylbenzo[de]isoquinolin-1-one
SMILES[H]/N=C1\c2cccc3c(-c4ccccc4)ccc(c23)C(=O)N1c1cc(-c2ccc(C=C)cc2)cc(-c2ccc(C=C)cc2)c1
InChIInChI=1S/C40H28N2O/c1-3-26-13-17-28(18-14-26)31-23-32(29-19-15-27(4-2)16-20-29)25-33(24-31)42-39(41)36-12-8-11-35-34(30-9-6-5-7-10-30)21-22-37(38(35)36)40(42)43/h3-25,41H,1-2H2/b41-39+
InChIKeyXJZOUPMSUPOVEB-OHYVAXEESA-N
XLogP10.11
TPSA44.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.68
LogP ≤ 510.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-[4-(1,3-dioxo-2-phenylbenzo[de]isoquinolin-6-yl)naphthalen-1-yl]-2-phenylbenzo[de]isoquinoline-1,3-dione;6-[4-(1,3-dioxo-2-phenylbenzo[de]isoquinolin-6-yl)phenyl]-2-phenylbenzo[de]isoquinoline-1,3-dione
CID 158544126
2-phenyl-6-(6-phenylnaphthalen-2-yl)benzo[de]isoquinoline-1,3-dione
CID 137492354
6-[4-[4-(1,3-dioxo-2-phenylbenzo[de]isoquinolin-6-yl)-N-[4-(1,3-dioxo-2-phenylbenzo[de]isoquinolin-6-yl)phenyl]anilino]phenyl]-2-phenylbenzo[de]isoquinoline-1,3-dione
CID 122229758
5,7-bis(4-ethenylphenyl)-17-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one
CID 142620415
6-dibenzofuran-3-yl-2-phenylbenzo[de]isoquinoline-1,3-dione
CID 137492261
2-phenyl-6-(5-phenylthiophen-2-yl)benzo[de]isoquinoline-1,3-dione
CID 177498171
3-[3-[3-(4-phenylphenyl)phenyl]phenyl]fluoranthene
CID 58995572
6-methyl-2-phenylbenzo[de]isoquinoline-1,3-dione
CID 59514413
6-(3-hydroxy-2-phenylphenyl)-2-phenylbenzo[de]isoquinoline-1,3-dione
CID 163982470
9-(4-ethenylphenyl)-10-(3-phenylphenyl)anthracene
CID 23574112
3-(4-ethenylphenyl)-6,15-diphenylpentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,6,8,10,12,14(19),15,17-decaene
CID 90982288
4-(4-ethenylphenyl)-9-phenylcarbazole
CID 58569990

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(4-ethenylphenyl)phenyl]-3-imino-7-phenylbenzo[de]isoquinolin-1-one?
The IUPAC name of 2-[3,5-bis(4-ethenylphenyl)phenyl]-3-imino-7-phenylbenzo[de]isoquinolin-1-one (CID 142620428) is 2-[3,5-bis(4-ethenylphenyl)phenyl]-3-imino-7-phenylbenzo[de]isoquinolin-1-one.
What is the SMILES notation for 2-[3,5-bis(4-ethenylphenyl)phenyl]-3-imino-7-phenylbenzo[de]isoquinolin-1-one?
The canonical SMILES for 2-[3,5-bis(4-ethenylphenyl)phenyl]-3-imino-7-phenylbenzo[de]isoquinolin-1-one is [H]/N=C1\c2cccc3c(-c4ccccc4)ccc(c23)C(=O)N1c1cc(-c2ccc(C=C)cc2)cc(-c2ccc(C=C)cc2)c1.
What is the InChIKey of 2-[3,5-bis(4-ethenylphenyl)phenyl]-3-imino-7-phenylbenzo[de]isoquinolin-1-one?
The InChIKey is XJZOUPMSUPOVEB-OHYVAXEESA-N. The full InChI is InChI=1S/C40H28N2O/c1-3-26-13-17-28(18-14-26)31-23-32(29-19-15-27(4-2)16-20-29)25-33(24-31)42-39(41)36-12-8-11-35-34(30-9-6-5-7-10-30)21-22-37(38(35)36)40(42)43/h3-25,41H,1-2H2/b41-39+.
What are the key properties of 2-[3,5-bis(4-ethenylphenyl)phenyl]-3-imino-7-phenylbenzo[de]isoquinolin-1-one?
2-[3,5-bis(4-ethenylphenyl)phenyl]-3-imino-7-phenylbenzo[de]isoquinolin-1-one has a molecular weight of 552.68 g/mol, XLogP of 10.11, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(4-ethenylphenyl)phenyl]-3-imino-7-phenylbenzo[de]isoquinolin-1-one is sourced from PubChem (CID 142620428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).