1,2,3-trichlorophenanthrene

C14H7Cl3 — CID 3036822

IUPAC1,2,3-trichlorophenanthrene
SMILESClc1cc2c(ccc3ccccc32)c(Cl)c1Cl
InChIInChI=1S/C14H7Cl3/c15-12-7-11-9-4-2-1-3-8(9)5-6-10(11)13(16)14(12)17/h1-7H
InChIKeyDQTVGIPYVRZVJK-UHFFFAOYSA-N
MW281.57 g/mol
LogP5.95
Rot. Bonds

About 1,2,3-trichlorophenanthrene

1,2,3-trichlorophenanthrene (PubChem CID 3036822) has the molecular formula C14H7Cl3 and a molecular weight of 281.57 g/mol. Its IUPAC name is 1,2,3-trichlorophenanthrene.

Molecular Properties

Compound Name1,2,3-trichlorophenanthrene
PubChem CID3036822
Molecular FormulaC14H7Cl3
Molecular Weight281.57 g/mol
Exact Mass279.96
IUPAC Name1,2,3-trichlorophenanthrene
SMILESClc1cc2c(ccc3ccccc32)c(Cl)c1Cl
InChIInChI=1S/C14H7Cl3/c15-12-7-11-9-4-2-1-3-8(9)5-6-10(11)13(16)14(12)17/h1-7H
InChIKeyDQTVGIPYVRZVJK-UHFFFAOYSA-N
XLogP5.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.57
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3-trichlorophenanthrene?
The IUPAC name of 1,2,3-trichlorophenanthrene (CID 3036822) is 1,2,3-trichlorophenanthrene.
What is the SMILES notation for 1,2,3-trichlorophenanthrene?
The canonical SMILES for 1,2,3-trichlorophenanthrene is Clc1cc2c(ccc3ccccc32)c(Cl)c1Cl.
What is the InChIKey of 1,2,3-trichlorophenanthrene?
The InChIKey is DQTVGIPYVRZVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7Cl3/c15-12-7-11-9-4-2-1-3-8(9)5-6-10(11)13(16)14(12)17/h1-7H.
What are the key properties of 1,2,3-trichlorophenanthrene?
1,2,3-trichlorophenanthrene has a molecular weight of 281.57 g/mol, XLogP of 5.95, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trichlorophenanthrene is sourced from PubChem (CID 3036822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).