4,5,6,7-tetrachloro-2-[4-[4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)benzoyl]phenyl]isoindole-1,3-dione

C29H8Cl8N2O5 — CID 154629579

IUPAC4,5,6,7-tetrachloro-2-[4-[4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)benzoyl]phenyl]isoindole-1,3-dione
SMILESO=C(c1ccc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)cc1)c1ccc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)cc1
InChIInChI=1S/C29H8Cl8N2O5/c30-17-13-14(18(31)22(35)21(17)34)27(42)38(26(13)41)11-5-1-9(2-6-11)25(40)10-3-7-12(8-4-10)39-28(43)15-16(29(39)44)20(33)24(37)23(36)19(15)32/h1-8H
InChIKeyIOTZLQKZIDOGOM-UHFFFAOYSA-N
MW748.02 g/mol
LogP9.75
Rot. Bonds4

About 4,5,6,7-tetrachloro-2-[4-[4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)benzoyl]phenyl]isoindole-1,3-dione

4,5,6,7-tetrachloro-2-[4-[4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)benzoyl]phenyl]isoindole-1,3-dione (PubChem CID 154629579) has the molecular formula C29H8Cl8N2O5 and a molecular weight of 748.02 g/mol. Its IUPAC name is 4,5,6,7-tetrachloro-2-[4-[4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)benzoyl]phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4,5,6,7-tetrachloro-2-[4-[4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)benzoyl]phenyl]isoindole-1,3-dione
PubChem CID154629579
Molecular FormulaC29H8Cl8N2O5
Molecular Weight748.02 g/mol
Exact Mass743.79
IUPAC Name4,5,6,7-tetrachloro-2-[4-[4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)benzoyl]phenyl]isoindole-1,3-dione
SMILESO=C(c1ccc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)cc1)c1ccc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)cc1
InChIInChI=1S/C29H8Cl8N2O5/c30-17-13-14(18(31)22(35)21(17)34)27(42)38(26(13)41)11-5-1-9(2-6-11)25(40)10-3-7-12(8-4-10)39-28(43)15-16(29(39)44)20(33)24(37)23(36)19(15)32/h1-8H
InChIKeyIOTZLQKZIDOGOM-UHFFFAOYSA-N
XLogP9.75
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.02
LogP ≤ 59.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)benzoyl]phenyl]isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-butylphenyl)-4,5,6,7-tetrachloroisoindole-1,3-dione
CID 23991028
4,5,6,7-tetrachloro-2-[4-[2-(4-methoxyphenyl)ethyl]phenyl]isoindole-1,3-dione
CID 45481822
(2R,4R)-1-[4-[[4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)benzoyl]oxymethyl]phenyl]bicyclo[1.1.0]butane-2,4-dicarboxylic acid
CID 135362191
5-(4-fluorobenzoyl)-2-[4-[5-(4-fluorobenzoyl)-1,3-dioxoisoindol-2-yl]phenyl]isoindole-1,3-dione
CID 102076477
1-[4-[4-(2,5-dioxopyrrol-1-yl)benzoyl]phenyl]pyrrole-2,5-dione;1-[4-[4-(2,5-dioxopyrrol-1-yl)phenyl]sulfanylphenyl]pyrrole-2,5-dione
CID 159560658
2-(4-aminophenyl)-4,7-dichloroisoindole-1,3-dione
CID 154274097
2-(4-carbonochloridoylphenyl)-1,3-dioxoisoindole-5-carbonyl chloride
CID 3557802
4,7-dibromo-5,6-dichloro-2-phenylisoindole-1,3-dione
CID 53232013
N-(3-methoxypyrazin-2-yl)-4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)benzenesulfonamide
CID 3637770
[4-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)phenyl] acetate
CID 21239852
4,5,6,7-tetrachloro-2-(4-octoxyphenyl)-3-sulfanylideneisoindol-1-one
CID 88967388
2-(4-hydroxyphenyl)-4,7-dimethylisoindole-1,3-dione
CID 103430852

Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrachloro-2-[4-[4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)benzoyl]phenyl]isoindole-1,3-dione?
The IUPAC name of 4,5,6,7-tetrachloro-2-[4-[4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)benzoyl]phenyl]isoindole-1,3-dione (CID 154629579) is 4,5,6,7-tetrachloro-2-[4-[4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)benzoyl]phenyl]isoindole-1,3-dione.
What is the SMILES notation for 4,5,6,7-tetrachloro-2-[4-[4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)benzoyl]phenyl]isoindole-1,3-dione?
The canonical SMILES for 4,5,6,7-tetrachloro-2-[4-[4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)benzoyl]phenyl]isoindole-1,3-dione is O=C(c1ccc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)cc1)c1ccc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)cc1.
What is the InChIKey of 4,5,6,7-tetrachloro-2-[4-[4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)benzoyl]phenyl]isoindole-1,3-dione?
The InChIKey is IOTZLQKZIDOGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H8Cl8N2O5/c30-17-13-14(18(31)22(35)21(17)34)27(42)38(26(13)41)11-5-1-9(2-6-11)25(40)10-3-7-12(8-4-10)39-28(43)15-16(29(39)44)20(33)24(37)23(36)19(15)32/h1-8H.
What are the key properties of 4,5,6,7-tetrachloro-2-[4-[4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)benzoyl]phenyl]isoindole-1,3-dione?
4,5,6,7-tetrachloro-2-[4-[4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)benzoyl]phenyl]isoindole-1,3-dione has a molecular weight of 748.02 g/mol, XLogP of 9.75, 4 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-[4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)benzoyl]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 154629579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).