2,7-dichloro-4,5,9,10-tetramethylpyrene

C20H16Cl2 — CID 89109864

IUPAC2,7-dichloro-4,5,9,10-tetramethylpyrene
SMILESCc1c(C)c2cc(Cl)cc3c(C)c(C)c4cc(Cl)cc1c4c23
InChIInChI=1S/C20H16Cl2/c1-9-10(2)16-6-14(22)8-18-12(4)11(3)17-7-13(21)5-15(9)19(17)20(16)18/h5-8H,1-4H3
InChIKeyKWPOOLGYCHMVQJ-UHFFFAOYSA-N
MW327.25 g/mol
LogP7.12
Rot. Bonds

About 2,7-dichloro-4,5,9,10-tetramethylpyrene

2,7-dichloro-4,5,9,10-tetramethylpyrene (PubChem CID 89109864) has the molecular formula C20H16Cl2 and a molecular weight of 327.25 g/mol. Its IUPAC name is 2,7-dichloro-4,5,9,10-tetramethylpyrene.

Molecular Properties

Compound Name2,7-dichloro-4,5,9,10-tetramethylpyrene
PubChem CID89109864
Molecular FormulaC20H16Cl2
Molecular Weight327.25 g/mol
Exact Mass326.06
IUPAC Name2,7-dichloro-4,5,9,10-tetramethylpyrene
SMILESCc1c(C)c2cc(Cl)cc3c(C)c(C)c4cc(Cl)cc1c4c23
InChIInChI=1S/C20H16Cl2/c1-9-10(2)16-6-14(22)8-18-12(4)11(3)17-7-13(21)5-15(9)19(17)20(16)18/h5-8H,1-4H3
InChIKeyKWPOOLGYCHMVQJ-UHFFFAOYSA-N
XLogP7.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.25
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,7-dichloro-4,5,9,10-tetramethylpyrene?
The IUPAC name of 2,7-dichloro-4,5,9,10-tetramethylpyrene (CID 89109864) is 2,7-dichloro-4,5,9,10-tetramethylpyrene.
What is the SMILES notation for 2,7-dichloro-4,5,9,10-tetramethylpyrene?
The canonical SMILES for 2,7-dichloro-4,5,9,10-tetramethylpyrene is Cc1c(C)c2cc(Cl)cc3c(C)c(C)c4cc(Cl)cc1c4c23.
What is the InChIKey of 2,7-dichloro-4,5,9,10-tetramethylpyrene?
The InChIKey is KWPOOLGYCHMVQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2/c1-9-10(2)16-6-14(22)8-18-12(4)11(3)17-7-13(21)5-15(9)19(17)20(16)18/h5-8H,1-4H3.
What are the key properties of 2,7-dichloro-4,5,9,10-tetramethylpyrene?
2,7-dichloro-4,5,9,10-tetramethylpyrene has a molecular weight of 327.25 g/mol, XLogP of 7.12, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dichloro-4,5,9,10-tetramethylpyrene is sourced from PubChem (CID 89109864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).