1,2,5,6,7,8,11,12-octachloro-9-N,10-N-dimethylperylene-3,4,9,10-tetracarboxamide

C26H12Cl8N4O4 — CID 87247893

IUPAC1,2,5,6,7,8,11,12-octachloro-9-N,10-N-dimethylperylene-3,4,9,10-tetracarboxamide
SMILESCNC(=O)c1c(Cl)c(Cl)c2c3c(Cl)c(Cl)c(C(N)=O)c4c(C(N)=O)c(Cl)c(Cl)c(c5c(Cl)c(Cl)c(C(=O)NC)c1c25)c43
InChIInChI=1S/C26H12Cl8N4O4/c1-37-25(41)13-6-4-9(17(29)21(13)33)7-3-5(11(23(35)39)19(31)15(7)27)12(24(36)40)20(32)16(28)8(3)10(4)18(30)22(34)14(6)26(42)38-2/h1-2H3,(H2,35,39)(H2,36,40)(H,37,41)(H,38,42)
InChIKeyNCHRHENOXGPFNT-UHFFFAOYSA-N
MW728.03 g/mol
LogP7.88
Rot. Bonds4

About 1,2,5,6,7,8,11,12-octachloro-9-N,10-N-dimethylperylene-3,4,9,10-tetracarboxamide

1,2,5,6,7,8,11,12-octachloro-9-N,10-N-dimethylperylene-3,4,9,10-tetracarboxamide (PubChem CID 87247893) has the molecular formula C26H12Cl8N4O4 and a molecular weight of 728.03 g/mol. Its IUPAC name is 1,2,5,6,7,8,11,12-octachloro-9-N,10-N-dimethylperylene-3,4,9,10-tetracarboxamide.

Molecular Properties

Compound Name1,2,5,6,7,8,11,12-octachloro-9-N,10-N-dimethylperylene-3,4,9,10-tetracarboxamide
PubChem CID87247893
Molecular FormulaC26H12Cl8N4O4
Molecular Weight728.03 g/mol
Exact Mass723.84
IUPAC Name1,2,5,6,7,8,11,12-octachloro-9-N,10-N-dimethylperylene-3,4,9,10-tetracarboxamide
SMILESCNC(=O)c1c(Cl)c(Cl)c2c3c(Cl)c(Cl)c(C(N)=O)c4c(C(N)=O)c(Cl)c(Cl)c(c5c(Cl)c(Cl)c(C(=O)NC)c1c25)c43
InChIInChI=1S/C26H12Cl8N4O4/c1-37-25(41)13-6-4-9(17(29)21(13)33)7-3-5(11(23(35)39)19(31)15(7)27)12(24(36)40)20(32)16(28)8(3)10(4)18(30)22(34)14(6)26(42)38-2/h1-2H3,(H2,35,39)(H2,36,40)(H,37,41)(H,38,42)
InChIKeyNCHRHENOXGPFNT-UHFFFAOYSA-N
XLogP7.88
TPSA144.38 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.03
LogP ≤ 57.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,5,6,7,8,11,12-octachloro-9-N,10-N-dimethylperylene-3,4,9,10-tetracarboxamide?
The IUPAC name of 1,2,5,6,7,8,11,12-octachloro-9-N,10-N-dimethylperylene-3,4,9,10-tetracarboxamide (CID 87247893) is 1,2,5,6,7,8,11,12-octachloro-9-N,10-N-dimethylperylene-3,4,9,10-tetracarboxamide.
What is the SMILES notation for 1,2,5,6,7,8,11,12-octachloro-9-N,10-N-dimethylperylene-3,4,9,10-tetracarboxamide?
The canonical SMILES for 1,2,5,6,7,8,11,12-octachloro-9-N,10-N-dimethylperylene-3,4,9,10-tetracarboxamide is CNC(=O)c1c(Cl)c(Cl)c2c3c(Cl)c(Cl)c(C(N)=O)c4c(C(N)=O)c(Cl)c(Cl)c(c5c(Cl)c(Cl)c(C(=O)NC)c1c25)c43.
What is the InChIKey of 1,2,5,6,7,8,11,12-octachloro-9-N,10-N-dimethylperylene-3,4,9,10-tetracarboxamide?
The InChIKey is NCHRHENOXGPFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H12Cl8N4O4/c1-37-25(41)13-6-4-9(17(29)21(13)33)7-3-5(11(23(35)39)19(31)15(7)27)12(24(36)40)20(32)16(28)8(3)10(4)18(30)22(34)14(6)26(42)38-2/h1-2H3,(H2,35,39)(H2,36,40)(H,37,41)(H,38,42).
What are the key properties of 1,2,5,6,7,8,11,12-octachloro-9-N,10-N-dimethylperylene-3,4,9,10-tetracarboxamide?
1,2,5,6,7,8,11,12-octachloro-9-N,10-N-dimethylperylene-3,4,9,10-tetracarboxamide has a molecular weight of 728.03 g/mol, XLogP of 7.88, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,5,6,7,8,11,12-octachloro-9-N,10-N-dimethylperylene-3,4,9,10-tetracarboxamide is sourced from PubChem (CID 87247893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).