4,5,6,7-tetrachloro-2-[4,5-dimethyl-2-(4,5,6,7-tetrachloro-1,3-dioxoinden-2-yl)quinolin-8-yl]isoindole-1,3-dione

C28H10Cl8N2O4 — CID 21388021

IUPAC4,5,6,7-tetrachloro-2-[4,5-dimethyl-2-(4,5,6,7-tetrachloro-1,3-dioxoinden-2-yl)quinolin-8-yl]isoindole-1,3-dione
SMILESCc1ccc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)c2nc(C3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)cc(C)c12
InChIInChI=1S/C28H10Cl8N2O4/c1-6-3-4-9(38-27(41)14-15(28(38)42)19(32)23(36)22(35)18(14)31)24-10(6)7(2)5-8(37-24)11-25(39)12-13(26(11)40)17(30)21(34)20(33)16(12)29/h3-5,11H,1-2H3
InChIKeyZREJJXGVKKJDLI-UHFFFAOYSA-N
MW722.02 g/mol
LogP10.04
Rot. Bonds2

About 4,5,6,7-tetrachloro-2-[4,5-dimethyl-2-(4,5,6,7-tetrachloro-1,3-dioxoinden-2-yl)quinolin-8-yl]isoindole-1,3-dione

4,5,6,7-tetrachloro-2-[4,5-dimethyl-2-(4,5,6,7-tetrachloro-1,3-dioxoinden-2-yl)quinolin-8-yl]isoindole-1,3-dione (PubChem CID 21388021) has the molecular formula C28H10Cl8N2O4 and a molecular weight of 722.02 g/mol. Its IUPAC name is 4,5,6,7-tetrachloro-2-[4,5-dimethyl-2-(4,5,6,7-tetrachloro-1,3-dioxoinden-2-yl)quinolin-8-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name4,5,6,7-tetrachloro-2-[4,5-dimethyl-2-(4,5,6,7-tetrachloro-1,3-dioxoinden-2-yl)quinolin-8-yl]isoindole-1,3-dione
PubChem CID21388021
Molecular FormulaC28H10Cl8N2O4
Molecular Weight722.02 g/mol
Exact Mass717.81
IUPAC Name4,5,6,7-tetrachloro-2-[4,5-dimethyl-2-(4,5,6,7-tetrachloro-1,3-dioxoinden-2-yl)quinolin-8-yl]isoindole-1,3-dione
SMILESCc1ccc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)c2nc(C3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)cc(C)c12
InChIInChI=1S/C28H10Cl8N2O4/c1-6-3-4-9(38-27(41)14-15(28(38)42)19(32)23(36)22(35)18(14)31)24-10(6)7(2)5-8(37-24)11-25(39)12-13(26(11)40)17(30)21(34)20(33)16(12)29/h3-5,11H,1-2H3
InChIKeyZREJJXGVKKJDLI-UHFFFAOYSA-N
XLogP10.04
TPSA84.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.02
LogP ≤ 510.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4,5,6,7-tetrachloro-2-[4,5-dimethyl-2-(4,5,6,7-tetrachloro-1,3-dioxoinden-2-yl)quinolin-8-yl]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrachloro-2-[4,5-dimethyl-2-(4,5,6,7-tetrachloro-1,3-dioxoinden-2-yl)quinolin-8-yl]isoindole-1,3-dione?
The IUPAC name of 4,5,6,7-tetrachloro-2-[4,5-dimethyl-2-(4,5,6,7-tetrachloro-1,3-dioxoinden-2-yl)quinolin-8-yl]isoindole-1,3-dione (CID 21388021) is 4,5,6,7-tetrachloro-2-[4,5-dimethyl-2-(4,5,6,7-tetrachloro-1,3-dioxoinden-2-yl)quinolin-8-yl]isoindole-1,3-dione.
What is the SMILES notation for 4,5,6,7-tetrachloro-2-[4,5-dimethyl-2-(4,5,6,7-tetrachloro-1,3-dioxoinden-2-yl)quinolin-8-yl]isoindole-1,3-dione?
The canonical SMILES for 4,5,6,7-tetrachloro-2-[4,5-dimethyl-2-(4,5,6,7-tetrachloro-1,3-dioxoinden-2-yl)quinolin-8-yl]isoindole-1,3-dione is Cc1ccc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)c2nc(C3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)cc(C)c12.
What is the InChIKey of 4,5,6,7-tetrachloro-2-[4,5-dimethyl-2-(4,5,6,7-tetrachloro-1,3-dioxoinden-2-yl)quinolin-8-yl]isoindole-1,3-dione?
The InChIKey is ZREJJXGVKKJDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H10Cl8N2O4/c1-6-3-4-9(38-27(41)14-15(28(38)42)19(32)23(36)22(35)18(14)31)24-10(6)7(2)5-8(37-24)11-25(39)12-13(26(11)40)17(30)21(34)20(33)16(12)29/h3-5,11H,1-2H3.
What are the key properties of 4,5,6,7-tetrachloro-2-[4,5-dimethyl-2-(4,5,6,7-tetrachloro-1,3-dioxoinden-2-yl)quinolin-8-yl]isoindole-1,3-dione?
4,5,6,7-tetrachloro-2-[4,5-dimethyl-2-(4,5,6,7-tetrachloro-1,3-dioxoinden-2-yl)quinolin-8-yl]isoindole-1,3-dione has a molecular weight of 722.02 g/mol, XLogP of 10.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrachloro-2-[4,5-dimethyl-2-(4,5,6,7-tetrachloro-1,3-dioxoinden-2-yl)quinolin-8-yl]isoindole-1,3-dione is sourced from PubChem (CID 21388021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).