1,3,6-trichloropyrene

C16H7Cl3 — CID 627676

IUPAC1,3,6-trichloropyrene
SMILESClc1ccc2ccc3c(Cl)cc(Cl)c4ccc1c2c34
InChIInChI=1S/C16H7Cl3/c17-12-6-2-8-1-3-10-13(18)7-14(19)11-5-4-9(12)15(8)16(10)11/h1-7H
InChIKeyUDAWGGVUOTXAFF-UHFFFAOYSA-N
MW305.59 g/mol
LogP6.54
Rot. Bonds

About 1,3,6-trichloropyrene

1,3,6-trichloropyrene (PubChem CID 627676) has the molecular formula C16H7Cl3 and a molecular weight of 305.59 g/mol. Its IUPAC name is 1,3,6-trichloropyrene.

Molecular Properties

Compound Name1,3,6-trichloropyrene
PubChem CID627676
Molecular FormulaC16H7Cl3
Molecular Weight305.59 g/mol
Exact Mass303.96
IUPAC Name1,3,6-trichloropyrene
SMILESClc1ccc2ccc3c(Cl)cc(Cl)c4ccc1c2c34
InChIInChI=1S/C16H7Cl3/c17-12-6-2-8-1-3-10-13(18)7-14(19)11-5-4-9(12)15(8)16(10)11/h1-7H
InChIKeyUDAWGGVUOTXAFF-UHFFFAOYSA-N
XLogP6.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.59
LogP ≤ 56.54
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 1,3,6-trichloropyrene?
The IUPAC name of 1,3,6-trichloropyrene (CID 627676) is 1,3,6-trichloropyrene.
What is the SMILES notation for 1,3,6-trichloropyrene?
The canonical SMILES for 1,3,6-trichloropyrene is Clc1ccc2ccc3c(Cl)cc(Cl)c4ccc1c2c34.
What is the InChIKey of 1,3,6-trichloropyrene?
The InChIKey is UDAWGGVUOTXAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7Cl3/c17-12-6-2-8-1-3-10-13(18)7-14(19)11-5-4-9(12)15(8)16(10)11/h1-7H.
What are the key properties of 1,3,6-trichloropyrene?
1,3,6-trichloropyrene has a molecular weight of 305.59 g/mol, XLogP of 6.54, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,6-trichloropyrene is sourced from PubChem (CID 627676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).