2,3,5,6-tetrachloro-4-(3,4,6-trichloro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-ol

C12H3Cl7O — CID 71749066

IUPAC2,3,5,6-tetrachloro-4-(3,4,6-trichloro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-ol
SMILESO[13c]1[13c](Cl)[13c](Cl)[13c](-[13c]2[13cH][13c](Cl)[13c](Cl)[13cH][13c]2Cl)[13c](Cl)[13c]1Cl
InChIInChI=1S/C12H3Cl7O/c13-4-2-6(15)5(14)1-3(4)7-8(16)10(18)12(20)11(19)9(7)17/h1-2,20H/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1,11+1,12+1
InChIKeyRPXRFGDJHIVRSM-WCGVKTIYSA-N
MW423.23 g/mol
LogP7.63
Rot. Bonds1

About 2,3,5,6-tetrachloro-4-(3,4,6-trichloro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-ol

2,3,5,6-tetrachloro-4-(3,4,6-trichloro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-ol (PubChem CID 71749066) has the molecular formula C12H3Cl7O and a molecular weight of 423.23 g/mol. Its IUPAC name is 2,3,5,6-tetrachloro-4-(3,4,6-trichloro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-ol.

Molecular Properties

Compound Name2,3,5,6-tetrachloro-4-(3,4,6-trichloro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-ol
PubChem CID71749066
Molecular FormulaC12H3Cl7O
Molecular Weight423.23 g/mol
Exact Mass419.84
IUPAC Name2,3,5,6-tetrachloro-4-(3,4,6-trichloro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-ol
SMILESO[13c]1[13c](Cl)[13c](Cl)[13c](-[13c]2[13cH][13c](Cl)[13c](Cl)[13cH][13c]2Cl)[13c](Cl)[13c]1Cl
InChIInChI=1S/C12H3Cl7O/c13-4-2-6(15)5(14)1-3(4)7-8(16)10(18)12(20)11(19)9(7)17/h1-2,20H/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1,11+1,12+1
InChIKeyRPXRFGDJHIVRSM-WCGVKTIYSA-N
XLogP7.63
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.23
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 2,3,5,6-tetrachloro-4-(3,4,6-trichloro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrachloro-4-(3,4,6-trichloro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-ol?
The IUPAC name of 2,3,5,6-tetrachloro-4-(3,4,6-trichloro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-ol (CID 71749066) is 2,3,5,6-tetrachloro-4-(3,4,6-trichloro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-ol.
What is the SMILES notation for 2,3,5,6-tetrachloro-4-(3,4,6-trichloro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-ol?
The canonical SMILES for 2,3,5,6-tetrachloro-4-(3,4,6-trichloro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-ol is O[13c]1[13c](Cl)[13c](Cl)[13c](-[13c]2[13cH][13c](Cl)[13c](Cl)[13cH][13c]2Cl)[13c](Cl)[13c]1Cl.
What is the InChIKey of 2,3,5,6-tetrachloro-4-(3,4,6-trichloro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-ol?
The InChIKey is RPXRFGDJHIVRSM-WCGVKTIYSA-N. The full InChI is InChI=1S/C12H3Cl7O/c13-4-2-6(15)5(14)1-3(4)7-8(16)10(18)12(20)11(19)9(7)17/h1-2,20H/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1,11+1,12+1.
What are the key properties of 2,3,5,6-tetrachloro-4-(3,4,6-trichloro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-ol?
2,3,5,6-tetrachloro-4-(3,4,6-trichloro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-ol has a molecular weight of 423.23 g/mol, XLogP of 7.63, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrachloro-4-(3,4,6-trichloro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-ol is sourced from PubChem (CID 71749066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).