(1S,8R)-3,4,5,6-tetrachloro-11-propan-2-ylidenetricyclo[6.2.1.02,7]undeca-2(7),3,5-triene

C14H12Cl4 — CID 95565029

IUPAC(1S,8R)-3,4,5,6-tetrachloro-11-propan-2-ylidenetricyclo[6.2.1.02,7]undeca-2(7),3,5-triene
SMILESCC(C)=C1[C@H]2CC[C@@H]1c1c(Cl)c(Cl)c(Cl)c(Cl)c12
InChIInChI=1S/C14H12Cl4/c1-5(2)8-6-3-4-7(8)10-9(6)11(15)13(17)14(18)12(10)16/h6-7H,3-4H2,1-2H3/t6-,7+
InChIKeyUCAFBLGDCFTWBS-KNVOCYPGSA-N
MW322.06 g/mol
LogP6.61
Rot. Bonds

About (1S,8R)-3,4,5,6-tetrachloro-11-propan-2-ylidenetricyclo[6.2.1.02,7]undeca-2(7),3,5-triene

(1S,8R)-3,4,5,6-tetrachloro-11-propan-2-ylidenetricyclo[6.2.1.02,7]undeca-2(7),3,5-triene (PubChem CID 95565029) has the molecular formula C14H12Cl4 and a molecular weight of 322.06 g/mol. Its IUPAC name is (1S,8R)-3,4,5,6-tetrachloro-11-propan-2-ylidenetricyclo[6.2.1.02,7]undeca-2(7),3,5-triene.

Molecular Properties

Compound Name(1S,8R)-3,4,5,6-tetrachloro-11-propan-2-ylidenetricyclo[6.2.1.02,7]undeca-2(7),3,5-triene
PubChem CID95565029
Molecular FormulaC14H12Cl4
Molecular Weight322.06 g/mol
Exact Mass319.97
IUPAC Name(1S,8R)-3,4,5,6-tetrachloro-11-propan-2-ylidenetricyclo[6.2.1.02,7]undeca-2(7),3,5-triene
SMILESCC(C)=C1[C@H]2CC[C@@H]1c1c(Cl)c(Cl)c(Cl)c(Cl)c12
InChIInChI=1S/C14H12Cl4/c1-5(2)8-6-3-4-7(8)10-9(6)11(15)13(17)14(18)12(10)16/h6-7H,3-4H2,1-2H3/t6-,7+
InChIKeyUCAFBLGDCFTWBS-KNVOCYPGSA-N
XLogP6.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.06
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,8R)-3,4,5,6-tetrachloro-11-propan-2-ylidenetricyclo[6.2.1.02,7]undeca-2(7),3,5-triene?
The IUPAC name of (1S,8R)-3,4,5,6-tetrachloro-11-propan-2-ylidenetricyclo[6.2.1.02,7]undeca-2(7),3,5-triene (CID 95565029) is (1S,8R)-3,4,5,6-tetrachloro-11-propan-2-ylidenetricyclo[6.2.1.02,7]undeca-2(7),3,5-triene.
What is the SMILES notation for (1S,8R)-3,4,5,6-tetrachloro-11-propan-2-ylidenetricyclo[6.2.1.02,7]undeca-2(7),3,5-triene?
The canonical SMILES for (1S,8R)-3,4,5,6-tetrachloro-11-propan-2-ylidenetricyclo[6.2.1.02,7]undeca-2(7),3,5-triene is CC(C)=C1[C@H]2CC[C@@H]1c1c(Cl)c(Cl)c(Cl)c(Cl)c12.
What is the InChIKey of (1S,8R)-3,4,5,6-tetrachloro-11-propan-2-ylidenetricyclo[6.2.1.02,7]undeca-2(7),3,5-triene?
The InChIKey is UCAFBLGDCFTWBS-KNVOCYPGSA-N. The full InChI is InChI=1S/C14H12Cl4/c1-5(2)8-6-3-4-7(8)10-9(6)11(15)13(17)14(18)12(10)16/h6-7H,3-4H2,1-2H3/t6-,7+.
What are the key properties of (1S,8R)-3,4,5,6-tetrachloro-11-propan-2-ylidenetricyclo[6.2.1.02,7]undeca-2(7),3,5-triene?
(1S,8R)-3,4,5,6-tetrachloro-11-propan-2-ylidenetricyclo[6.2.1.02,7]undeca-2(7),3,5-triene has a molecular weight of 322.06 g/mol, XLogP of 6.61, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R)-3,4,5,6-tetrachloro-11-propan-2-ylidenetricyclo[6.2.1.02,7]undeca-2(7),3,5-triene is sourced from PubChem (CID 95565029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).