1,7-dibromoperylene-2,3-diimine

C20H10Br2N2 — CID 87487828

IUPAC1,7-dibromoperylene-2,3-diimine
SMILES[H]/N=c1\c(Br)c2c3cccc4ccc(Br)c(c5cccc(\c1=N\[H])c52)c43
InChIInChI=1S/C20H10Br2N2/c21-13-8-7-9-3-1-4-10-14(9)16(13)11-5-2-6-12-15(11)17(10)18(22)20(24)19(12)23/h1-8,23-24H/b23-19-,24-20+
InChIKeyRCCDTFDZEHKXLP-KDMDJZHMSA-N
MW438.12 g/mol
LogP5.66
Rot. Bonds

About 1,7-dibromoperylene-2,3-diimine

1,7-dibromoperylene-2,3-diimine (PubChem CID 87487828) has the molecular formula C20H10Br2N2 and a molecular weight of 438.12 g/mol. Its IUPAC name is 1,7-dibromoperylene-2,3-diimine.

Molecular Properties

Compound Name1,7-dibromoperylene-2,3-diimine
PubChem CID87487828
Molecular FormulaC20H10Br2N2
Molecular Weight438.12 g/mol
Exact Mass435.92
IUPAC Name1,7-dibromoperylene-2,3-diimine
SMILES[H]/N=c1\c(Br)c2c3cccc4ccc(Br)c(c5cccc(\c1=N\[H])c52)c43
InChIInChI=1S/C20H10Br2N2/c21-13-8-7-9-3-1-4-10-14(9)16(13)11-5-2-6-12-15(11)17(10)18(22)20(24)19(12)23/h1-8,23-24H/b23-19-,24-20+
InChIKeyRCCDTFDZEHKXLP-KDMDJZHMSA-N
XLogP5.66
TPSA47.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.12
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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Related Compounds

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CID 3286225
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CID 5351779
CID 5351779
CID 181577
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CID 5355750
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CID 11825735
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CID 11090875
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CID 5220369
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CID 14340038
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CID 15855237
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Frequently Asked Questions

What is the IUPAC name of 1,7-dibromoperylene-2,3-diimine?
The IUPAC name of 1,7-dibromoperylene-2,3-diimine (CID 87487828) is 1,7-dibromoperylene-2,3-diimine.
What is the SMILES notation for 1,7-dibromoperylene-2,3-diimine?
The canonical SMILES for 1,7-dibromoperylene-2,3-diimine is [H]/N=c1\c(Br)c2c3cccc4ccc(Br)c(c5cccc(\c1=N\[H])c52)c43.
What is the InChIKey of 1,7-dibromoperylene-2,3-diimine?
The InChIKey is RCCDTFDZEHKXLP-KDMDJZHMSA-N. The full InChI is InChI=1S/C20H10Br2N2/c21-13-8-7-9-3-1-4-10-14(9)16(13)11-5-2-6-12-15(11)17(10)18(22)20(24)19(12)23/h1-8,23-24H/b23-19-,24-20+.
What are the key properties of 1,7-dibromoperylene-2,3-diimine?
1,7-dibromoperylene-2,3-diimine has a molecular weight of 438.12 g/mol, XLogP of 5.66, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dibromoperylene-2,3-diimine is sourced from PubChem (CID 87487828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).