2-[2-chloro-4-[3-chloro-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]phenyl]benzo[de]isoquinoline-1,3-dione

C36H18Cl2N2O4 — CID 2845100

IUPAC2-[2-chloro-4-[3-chloro-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]phenyl]benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3cccc(c23)C(=O)N1c1ccc(-c2ccc(N3C(=O)c4cccc5cccc(c45)C3=O)c(Cl)c2)cc1Cl
InChIInChI=1S/C36H18Cl2N2O4/c37-27-17-21(13-15-29(27)39-33(41)23-9-1-5-19-6-2-10-24(31(19)23)34(39)42)22-14-16-30(28(38)18-22)40-35(43)25-11-3-7-20-8-4-12-26(32(20)25)36(40)44/h1-18H
InChIKeyNYLUYIKCIZSLFP-UHFFFAOYSA-N
MW613.46 g/mol
LogP8.57
Rot. Bonds3

About 2-[2-chloro-4-[3-chloro-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]phenyl]benzo[de]isoquinoline-1,3-dione

2-[2-chloro-4-[3-chloro-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]phenyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 2845100) has the molecular formula C36H18Cl2N2O4 and a molecular weight of 613.46 g/mol. Its IUPAC name is 2-[2-chloro-4-[3-chloro-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]phenyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[2-chloro-4-[3-chloro-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]phenyl]benzo[de]isoquinoline-1,3-dione
PubChem CID2845100
Molecular FormulaC36H18Cl2N2O4
Molecular Weight613.46 g/mol
Exact Mass612.06
IUPAC Name2-[2-chloro-4-[3-chloro-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]phenyl]benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3cccc(c23)C(=O)N1c1ccc(-c2ccc(N3C(=O)c4cccc5cccc(c45)C3=O)c(Cl)c2)cc1Cl
InChIInChI=1S/C36H18Cl2N2O4/c37-27-17-21(13-15-29(27)39-33(41)23-9-1-5-19-6-2-10-24(31(19)23)34(39)42)22-14-16-30(28(38)18-22)40-35(43)25-11-3-7-20-8-4-12-26(32(20)25)36(40)44/h1-18H
InChIKeyNYLUYIKCIZSLFP-UHFFFAOYSA-N
XLogP8.57
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.46
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-pyren-1-ylbenzo[de]isoquinoline-1,3-dione
CID 102336570
3-chloro-4-(1,3-dioxoisoindol-2-yl)benzonitrile
CID 107808280
2-(2-chloro-4-cyclopropylphenyl)isoindole-1,3-dione
CID 18451548
6-chloro-2-naphthalen-1-ylbenzo[de]isoquinoline-1,3-dione
CID 1016063
2-(1,3-dioxobenzo[de]isoquinolin-4-yl)benzo[de]isoquinoline-1,3-dione
CID 54485073
2-[3-(3,4-dichlorophenyl)phenyl]isoindole-1,3-dione
CID 168517614
2-[4-[6-[2-[6-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]naphthalen-2-yl]ethenyl]naphthalen-2-yl]phenyl]benzo[de]isoquinoline-1,3-dione
CID 72565697
2-(2,4-dichlorophenyl)-5,8-dinitrobenzo[de]isoquinoline-1,3-dione
CID 4648631
1-(2-chloro-6-oxo-1H-pyridin-3-yl)benzo[cd]indol-2-one
CID 167009151
1-(4-phenylphenyl)benzo[cd]indol-2-one
CID 629397
2-(1,3-dioxobenzo[de]isoquinolin-2-yl)terephthalic acid
CID 101498654
2-(2-hydrazinyl-3-pyridinyl)benzo[de]isoquinoline-1,3-dione
CID 175061132

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[3-chloro-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]phenyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[2-chloro-4-[3-chloro-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]phenyl]benzo[de]isoquinoline-1,3-dione (CID 2845100) is 2-[2-chloro-4-[3-chloro-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]phenyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[2-chloro-4-[3-chloro-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]phenyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[2-chloro-4-[3-chloro-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]phenyl]benzo[de]isoquinoline-1,3-dione is O=C1c2cccc3cccc(c23)C(=O)N1c1ccc(-c2ccc(N3C(=O)c4cccc5cccc(c45)C3=O)c(Cl)c2)cc1Cl.
What is the InChIKey of 2-[2-chloro-4-[3-chloro-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]phenyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is NYLUYIKCIZSLFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H18Cl2N2O4/c37-27-17-21(13-15-29(27)39-33(41)23-9-1-5-19-6-2-10-24(31(19)23)34(39)42)22-14-16-30(28(38)18-22)40-35(43)25-11-3-7-20-8-4-12-26(32(20)25)36(40)44/h1-18H.
What are the key properties of 2-[2-chloro-4-[3-chloro-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]phenyl]benzo[de]isoquinoline-1,3-dione?
2-[2-chloro-4-[3-chloro-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]phenyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 613.46 g/mol, XLogP of 8.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[3-chloro-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]phenyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 2845100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).