chrysene-6,12-dicarbonyl chloride

C20H10Cl2O2 — CID 139611944

IUPACchrysene-6,12-dicarbonyl chloride
SMILESO=C(Cl)c1cc2c3ccccc3c(C(=O)Cl)cc2c2ccccc12
InChIInChI=1S/C20H10Cl2O2/c21-19(23)17-10-16-12-6-2-4-8-14(12)18(20(22)24)9-15(16)11-5-1-3-7-13(11)17/h1-10H
InChIKeyFXFAQVSDADKGRQ-UHFFFAOYSA-N
MW353.20 g/mol
LogP5.90
Rot. Bonds2

About chrysene-6,12-dicarbonyl chloride

chrysene-6,12-dicarbonyl chloride (PubChem CID 139611944) has the molecular formula C20H10Cl2O2 and a molecular weight of 353.20 g/mol. Its IUPAC name is chrysene-6,12-dicarbonyl chloride.

Molecular Properties

Compound Namechrysene-6,12-dicarbonyl chloride
PubChem CID139611944
Molecular FormulaC20H10Cl2O2
Molecular Weight353.20 g/mol
Exact Mass352.01
IUPAC Namechrysene-6,12-dicarbonyl chloride
SMILESO=C(Cl)c1cc2c3ccccc3c(C(=O)Cl)cc2c2ccccc12
InChIInChI=1S/C20H10Cl2O2/c21-19(23)17-10-16-12-6-2-4-8-14(12)18(20(22)24)9-15(16)11-5-1-3-7-13(11)17/h1-10H
InChIKeyFXFAQVSDADKGRQ-UHFFFAOYSA-N
XLogP5.90
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.20
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(hydroxymethyl)naphthalene-1-carbonyl chloride
CID 118835402
anthracene-1,4-dicarbonyl chloride
CID 21424527
benzene-1,2-dicarbonyl chloride;thiohypochlorous acid
CID 172771249
3-hydroxytriphenylene-2-carboxylic acid
CID 18963666
pyrene-4-carbonyl chloride
CID 71349063
2-chrysen-6-yl-2-oxoacetic acid
CID 122213993
3-methoxy-5-methylnaphthalene-1-carbonyl chloride
CID 11075375
1H-indole-3-carbonyl chloride;hydrochloride
CID 87937583
naphthalene-1,4,5-tricarbonyl chloride
CID 139807498
2-(aminomethyl)benzoyl chloride
CID 82503183
2-cyclopropylquinoline-4-carbonyl chloride;hydrochloride
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2-naphthalen-1-ylquinoline-4-carbonyl chloride
CID 91689267

Frequently Asked Questions

What is the IUPAC name of chrysene-6,12-dicarbonyl chloride?
The IUPAC name of chrysene-6,12-dicarbonyl chloride (CID 139611944) is chrysene-6,12-dicarbonyl chloride.
What is the SMILES notation for chrysene-6,12-dicarbonyl chloride?
The canonical SMILES for chrysene-6,12-dicarbonyl chloride is O=C(Cl)c1cc2c3ccccc3c(C(=O)Cl)cc2c2ccccc12.
What is the InChIKey of chrysene-6,12-dicarbonyl chloride?
The InChIKey is FXFAQVSDADKGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10Cl2O2/c21-19(23)17-10-16-12-6-2-4-8-14(12)18(20(22)24)9-15(16)11-5-1-3-7-13(11)17/h1-10H.
What are the key properties of chrysene-6,12-dicarbonyl chloride?
chrysene-6,12-dicarbonyl chloride has a molecular weight of 353.20 g/mol, XLogP of 5.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chrysene-6,12-dicarbonyl chloride is sourced from PubChem (CID 139611944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).