1,6-dibromoperylene-2,3-diimine

C20H10Br2N2 — CID 87450358

IUPAC1,6-dibromoperylene-2,3-diimine
SMILES[H]/N=c1\c(Br)c2c3cccc4cccc(c5c(Br)ccc(\c1=N\[H])c52)c43
InChIInChI=1S/C20H10Br2N2/c21-13-8-7-12-16-15(13)10-5-1-3-9-4-2-6-11(14(9)10)17(16)18(22)20(24)19(12)23/h1-8,23-24H/b23-19-,24-20+
InChIKeyBZMRFTSUQHDVAC-KDMDJZHMSA-N
MW438.12 g/mol
LogP5.66
Rot. Bonds

About 1,6-dibromoperylene-2,3-diimine

1,6-dibromoperylene-2,3-diimine (PubChem CID 87450358) has the molecular formula C20H10Br2N2 and a molecular weight of 438.12 g/mol. Its IUPAC name is 1,6-dibromoperylene-2,3-diimine.

Molecular Properties

Compound Name1,6-dibromoperylene-2,3-diimine
PubChem CID87450358
Molecular FormulaC20H10Br2N2
Molecular Weight438.12 g/mol
Exact Mass435.92
IUPAC Name1,6-dibromoperylene-2,3-diimine
SMILES[H]/N=c1\c(Br)c2c3cccc4cccc(c5c(Br)ccc(\c1=N\[H])c52)c43
InChIInChI=1S/C20H10Br2N2/c21-13-8-7-12-16-15(13)10-5-1-3-9-4-2-6-11(14(9)10)17(16)18(22)20(24)19(12)23/h1-8,23-24H/b23-19-,24-20+
InChIKeyBZMRFTSUQHDVAC-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

2,2'-Dibromo-1,1'-binaphthyl
CID 619909
4,4'-Dibromo-1,1'-binaphthyl
CID 4530279
Pyrene, 1,6-Dibromo-
CID 176470
6,12-Dibromochrysene
CID 3286225
(NE)-N-[1-(9-bromophenanthren-3-yl)ethylidene]hydroxylamine
CID 5351779
(NZ)-N-[1-(9-bromophenanthren-3-yl)ethylidene]hydroxylamine
CID 5355750
1,8-Dibromopyrene
CID 181577
3,9-Dibromoperylene
CID 11825735
3,10-Dibromoperylene
CID 11090875
1,7-Dibromoperylene
CID 5220369
4,9-Dibromopyrene
CID 14340038
3,3'-Dibromo-2,2'-binaphthalene
CID 15855237

Frequently Asked Questions

What is the IUPAC name of 1,6-dibromoperylene-2,3-diimine?
The IUPAC name of 1,6-dibromoperylene-2,3-diimine (CID 87450358) is 1,6-dibromoperylene-2,3-diimine.
What is the SMILES notation for 1,6-dibromoperylene-2,3-diimine?
The canonical SMILES for 1,6-dibromoperylene-2,3-diimine is [H]/N=c1\c(Br)c2c3cccc4cccc(c5c(Br)ccc(\c1=N\[H])c52)c43.
What is the InChIKey of 1,6-dibromoperylene-2,3-diimine?
The InChIKey is BZMRFTSUQHDVAC-KDMDJZHMSA-N. The full InChI is InChI=1S/C20H10Br2N2/c21-13-8-7-12-16-15(13)10-5-1-3-9-4-2-6-11(14(9)10)17(16)18(22)20(24)19(12)23/h1-8,23-24H/b23-19-,24-20+.
What are the key properties of 1,6-dibromoperylene-2,3-diimine?
1,6-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 1,6-dibromoperylene-2,3-diimine is sourced from PubChem (CID 87450358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).