2,3,4,5,6,7-hexachloro-1-methylpyrene

C17H6Cl6 — CID 150804409

IUPAC2,3,4,5,6,7-hexachloro-1-methylpyrene
SMILESCc1c(Cl)c(Cl)c2c(Cl)c(Cl)c3c(Cl)c(Cl)cc4ccc1c2c43
InChIInChI=1S/C17H6Cl6/c1-5-7-3-2-6-4-8(18)14(20)11-9(6)10(7)12(15(21)13(5)19)17(23)16(11)22/h2-4H,1H3
InChIKeyKGOGZBJLYJPGKG-UHFFFAOYSA-N
MW422.95 g/mol
LogP8.81
Rot. Bonds

About 2,3,4,5,6,7-hexachloro-1-methylpyrene

2,3,4,5,6,7-hexachloro-1-methylpyrene (PubChem CID 150804409) has the molecular formula C17H6Cl6 and a molecular weight of 422.95 g/mol. Its IUPAC name is 2,3,4,5,6,7-hexachloro-1-methylpyrene.

Molecular Properties

Compound Name2,3,4,5,6,7-hexachloro-1-methylpyrene
PubChem CID150804409
Molecular FormulaC17H6Cl6
Molecular Weight422.95 g/mol
Exact Mass419.86
IUPAC Name2,3,4,5,6,7-hexachloro-1-methylpyrene
SMILESCc1c(Cl)c(Cl)c2c(Cl)c(Cl)c3c(Cl)c(Cl)cc4ccc1c2c43
InChIInChI=1S/C17H6Cl6/c1-5-7-3-2-6-4-8(18)14(20)11-9(6)10(7)12(15(21)13(5)19)17(23)16(11)22/h2-4H,1H3
InChIKeyKGOGZBJLYJPGKG-UHFFFAOYSA-N
XLogP8.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.95
LogP ≤ 58.81
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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Related Compounds

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CID 175704948
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1,2-dimethylpyrene;ethane
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3,4-dichlorocoronene-1,2-dithiol
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1-dodecoxycoronene
CID 137441070
1,12-dibromo-2,3-dichlorobenzo[c]phenanthrene
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1-propan-2-ylcoronene
CID 140649327
2-(bromomethyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1,3,5,7(16),8,10(15),11,13,17,19-decaene
CID 15423027
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CID 102112728

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6,7-hexachloro-1-methylpyrene?
The IUPAC name of 2,3,4,5,6,7-hexachloro-1-methylpyrene (CID 150804409) is 2,3,4,5,6,7-hexachloro-1-methylpyrene.
What is the SMILES notation for 2,3,4,5,6,7-hexachloro-1-methylpyrene?
The canonical SMILES for 2,3,4,5,6,7-hexachloro-1-methylpyrene is Cc1c(Cl)c(Cl)c2c(Cl)c(Cl)c3c(Cl)c(Cl)cc4ccc1c2c43.
What is the InChIKey of 2,3,4,5,6,7-hexachloro-1-methylpyrene?
The InChIKey is KGOGZBJLYJPGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H6Cl6/c1-5-7-3-2-6-4-8(18)14(20)11-9(6)10(7)12(15(21)13(5)19)17(23)16(11)22/h2-4H,1H3.
What are the key properties of 2,3,4,5,6,7-hexachloro-1-methylpyrene?
2,3,4,5,6,7-hexachloro-1-methylpyrene has a molecular weight of 422.95 g/mol, XLogP of 8.81, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6,7-hexachloro-1-methylpyrene is sourced from PubChem (CID 150804409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).