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

C27H8Cl8N2O4 — CID 21388019

About 4,5,6,7-tetrachloro-2-[4-methyl-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-methyl-2-(4,5,6,7-tetrachloro-1,3-dioxoinden-2-yl)quinolin-8-yl]isoindole-1,3-dione (PubChem CID 21388019) has the molecular formula C27H8Cl8N2O4 and a molecular weight of 708.00 g/mol. Its IUPAC name is 4,5,6,7-tetrachloro-2-[4-methyl-2-(4,5,6,7-tetrachloro-1,3-dioxoinden-2-yl)quinolin-8-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4,5,6,7-tetrachloro-2-[4-methyl-2-(4,5,6,7-tetrachloro-1,3-dioxoinden-2-yl)quinolin-8-yl]isoindole-1,3-dione
• PubChem CID: 21388019
• Molecular Formula: C27H8Cl8N2O4
• Molecular Weight: 708.00 g/mol
• Exact Mass: 703.80
• IUPAC Name: 4,5,6,7-tetrachloro-2-[4-methyl-2-(4,5,6,7-tetrachloro-1,3-dioxoinden-2-yl)quinolin-8-yl]isoindole-1,3-dione
• SMILES: Cc1cc(C2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)nc2c(N3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)cccc12
• InChI: InChI=1S/C27H8Cl8N2O4/c1-6-5-8(10-24(38)11-12(25(10)39)16(29)20(33)19(32)15(11)28)36-23-7(6)3-2-4-9(23)37-26(40)13-14(27(37)41)18(31)22(35)21(34)17(13)30/h2-5,10H,1H3
• InChIKey: ONYOSBOZNPZTOJ-UHFFFAOYSA-N
• XLogP: 9.73
• TPSA: 84.41 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.00
LogP ≤ 5	9.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrachloro-2-[4-methyl-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-methyl-2-(4,5,6,7-tetrachloro-1,3-dioxoinden-2-yl)quinolin-8-yl]isoindole-1,3-dione (CID 21388019) is 4,5,6,7-tetrachloro-2-[4-methyl-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-methyl-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-methyl-2-(4,5,6,7-tetrachloro-1,3-dioxoinden-2-yl)quinolin-8-yl]isoindole-1,3-dione is Cc1cc(C2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)nc2c(N3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)cccc12.

What is the InChIKey of 4,5,6,7-tetrachloro-2-[4-methyl-2-(4,5,6,7-tetrachloro-1,3-dioxoinden-2-yl)quinolin-8-yl]isoindole-1,3-dione?

The InChIKey is ONYOSBOZNPZTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H8Cl8N2O4/c1-6-5-8(10-24(38)11-12(25(10)39)16(29)20(33)19(32)15(11)28)36-23-7(6)3-2-4-9(23)37-26(40)13-14(27(37)41)18(31)22(35)21(34)17(13)30/h2-5,10H,1H3.

What are the key properties of 4,5,6,7-tetrachloro-2-[4-methyl-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-methyl-2-(4,5,6,7-tetrachloro-1,3-dioxoinden-2-yl)quinolin-8-yl]isoindole-1,3-dione has a molecular weight of 708.00 g/mol, XLogP of 9.73, 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-methyl-2-(4,5,6,7-tetrachloro-1,3-dioxoinden-2-yl)quinolin-8-yl]isoindole-1,3-dione is sourced from PubChem (CID 21388019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).