2,7-bis(chloromethyl)pyrene

C18H12Cl2 — CID 139627450

IUPAC2,7-bis(chloromethyl)pyrene
SMILESClCc1cc2ccc3cc(CCl)cc4ccc(c1)c2c34
InChIInChI=1S/C18H12Cl2/c19-9-11-5-13-1-2-14-6-12(10-20)8-16-4-3-15(7-11)17(13)18(14)16/h1-8H,9-10H2
InChIKeyWLHVMFJONQIWHO-UHFFFAOYSA-N
MW299.20 g/mol
LogP6.06
Rot. Bonds2

About 2,7-bis(chloromethyl)pyrene

2,7-bis(chloromethyl)pyrene (PubChem CID 139627450) has the molecular formula C18H12Cl2 and a molecular weight of 299.20 g/mol. Its IUPAC name is 2,7-bis(chloromethyl)pyrene.

Molecular Properties

Compound Name2,7-bis(chloromethyl)pyrene
PubChem CID139627450
Molecular FormulaC18H12Cl2
Molecular Weight299.20 g/mol
Exact Mass298.03
IUPAC Name2,7-bis(chloromethyl)pyrene
SMILESClCc1cc2ccc3cc(CCl)cc4ccc(c1)c2c34
InChIInChI=1S/C18H12Cl2/c19-9-11-5-13-1-2-14-6-12(10-20)8-16-4-3-15(7-11)17(13)18(14)16/h1-8H,9-10H2
InChIKeyWLHVMFJONQIWHO-UHFFFAOYSA-N
XLogP6.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.20
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2,7-bis(chloromethyl)phenanthrene
CID 139627451
2-(chloromethyl)-6-iodonaphthalene
CID 124706982
1-[[3,5-bis(chloromethyl)phenyl]methyl]-3,5-bis(chloromethyl)benzene
CID 21043179
2,7-bis(chloromethyl)acridine
CID 132525566
2-(chloromethyl)azulene
CID 58786145
1-chloro-3,5-bis(chloromethyl)benzene
CID 21444183
2,7-dipentylpyrene
CID 174968466
[6-(hydroxymethyl)naphthalen-2-yl]methanol
CID 11788722
2-prop-2-enylpyrene
CID 173060600
4-(chloromethyl)-2,6-dipyridin-4-ylpyridine
CID 118828222
5-(chloromethyl)-1-benzofuran
CID 54069342
trimethyl-(7-trimethylsilylpyren-2-yl)silane
CID 122203195

Frequently Asked Questions

What is the IUPAC name of 2,7-bis(chloromethyl)pyrene?
The IUPAC name of 2,7-bis(chloromethyl)pyrene (CID 139627450) is 2,7-bis(chloromethyl)pyrene.
What is the SMILES notation for 2,7-bis(chloromethyl)pyrene?
The canonical SMILES for 2,7-bis(chloromethyl)pyrene is ClCc1cc2ccc3cc(CCl)cc4ccc(c1)c2c34.
What is the InChIKey of 2,7-bis(chloromethyl)pyrene?
The InChIKey is WLHVMFJONQIWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2/c19-9-11-5-13-1-2-14-6-12(10-20)8-16-4-3-15(7-11)17(13)18(14)16/h1-8H,9-10H2.
What are the key properties of 2,7-bis(chloromethyl)pyrene?
2,7-bis(chloromethyl)pyrene has a molecular weight of 299.20 g/mol, XLogP of 6.06, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis(chloromethyl)pyrene is sourced from PubChem (CID 139627450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).