9,10-dicarbamoylperylene-3-carbonyl chloride

C23H13ClN2O3 — CID 87937117

IUPAC9,10-dicarbamoylperylene-3-carbonyl chloride
SMILESNC(=O)c1ccc2c3cccc4c(C(=O)Cl)ccc(c5ccc(C(N)=O)c1c25)c43
InChIInChI=1S/C23H13ClN2O3/c24-21(27)15-7-4-12-14-6-9-17(23(26)29)20-16(22(25)28)8-5-13(19(14)20)10-2-1-3-11(15)18(10)12/h1-9H,(H2,25,28)(H2,26,29)
InChIKeyFRBUAAZDCZLBBS-UHFFFAOYSA-N
MW400.82 g/mol
LogP4.31
Rot. Bonds3

About 9,10-dicarbamoylperylene-3-carbonyl chloride

9,10-dicarbamoylperylene-3-carbonyl chloride (PubChem CID 87937117) has the molecular formula C23H13ClN2O3 and a molecular weight of 400.82 g/mol. Its IUPAC name is 9,10-dicarbamoylperylene-3-carbonyl chloride.

Molecular Properties

Compound Name9,10-dicarbamoylperylene-3-carbonyl chloride
PubChem CID87937117
Molecular FormulaC23H13ClN2O3
Molecular Weight400.82 g/mol
Exact Mass400.06
IUPAC Name9,10-dicarbamoylperylene-3-carbonyl chloride
SMILESNC(=O)c1ccc2c3cccc4c(C(=O)Cl)ccc(c5ccc(C(N)=O)c1c25)c43
InChIInChI=1S/C23H13ClN2O3/c24-21(27)15-7-4-12-14-6-9-17(23(26)29)20-16(22(25)28)8-5-13(19(14)20)10-2-1-3-11(15)18(10)12/h1-9H,(H2,25,28)(H2,26,29)
InChIKeyFRBUAAZDCZLBBS-UHFFFAOYSA-N
XLogP4.31
TPSA103.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.82
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9,10-dimethylperylene-3-carbonyl chloride
CID 59847145
naphthalene-1,4,5-tricarbonyl chloride
CID 139807498
3,4-dicarbamoylperylene-1,10-dicarboxylic acid
CID 175502614
methanimine;perylene-3,4-dicarbonyl chloride
CID 175017468
9,10-dicarbamoylperylene-3,4-dicarboxylic acid;1,3-xylene
CID 175255963
15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaene-5,7-dicarboxamide
CID 56634308
4,9,10-triformylperylene-3-carboxamide
CID 163566588
dipropan-2-yl perylene-3,9-dicarboxylate
CID 86028819
pyrene-4-carbonyl chloride
CID 71349063
benzo[cd]indole-6-carboxamide
CID 141026744
7,8-dibromo-9,10-dicarbamoylperylene-3,4-dicarboxylic acid
CID 141032207
tridecacyclo[34.6.6.02,7.08,41.09,14.015,40.016,21.022,39.023,28.029,38.030,35.037,42.043,48]octatetraconta-1(42),2(7),3,5,8(41),9(14),10,12,15(40),16,18,20,22(39),23,25,27,29(38),30,32,34,36,43,45,47-tetracosaene-4,12-dicarbonyl chloride
CID 101400454

Frequently Asked Questions

What is the IUPAC name of 9,10-dicarbamoylperylene-3-carbonyl chloride?
The IUPAC name of 9,10-dicarbamoylperylene-3-carbonyl chloride (CID 87937117) is 9,10-dicarbamoylperylene-3-carbonyl chloride.
What is the SMILES notation for 9,10-dicarbamoylperylene-3-carbonyl chloride?
The canonical SMILES for 9,10-dicarbamoylperylene-3-carbonyl chloride is NC(=O)c1ccc2c3cccc4c(C(=O)Cl)ccc(c5ccc(C(N)=O)c1c25)c43.
What is the InChIKey of 9,10-dicarbamoylperylene-3-carbonyl chloride?
The InChIKey is FRBUAAZDCZLBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13ClN2O3/c24-21(27)15-7-4-12-14-6-9-17(23(26)29)20-16(22(25)28)8-5-13(19(14)20)10-2-1-3-11(15)18(10)12/h1-9H,(H2,25,28)(H2,26,29).
What are the key properties of 9,10-dicarbamoylperylene-3-carbonyl chloride?
9,10-dicarbamoylperylene-3-carbonyl chloride has a molecular weight of 400.82 g/mol, XLogP of 4.31, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dicarbamoylperylene-3-carbonyl chloride is sourced from PubChem (CID 87937117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).