(1R,4S,5R)-1,2,3,4,7,7-hexachloro-5-(2,3,5,6-tetrabromophenyl)bicyclo[2.2.1]hept-2-ene

C13H4Br4Cl6 — CID 95858554

IUPAC(1R,4S,5R)-1,2,3,4,7,7-hexachloro-5-(2,3,5,6-tetrabromophenyl)bicyclo[2.2.1]hept-2-ene
SMILESClC1=C(Cl)[C@@]2(Cl)[C@@H](c3c(Br)c(Br)cc(Br)c3Br)C[C@]1(Cl)C2(Cl)Cl
InChIInChI=1S/C13H4Br4Cl6/c14-4-1-5(15)8(17)6(7(4)16)3-2-11(20)9(18)10(19)12(3,21)13(11,22)23/h1,3H,2H2/t3-,11-,12+/m1/s1
InChIKeyMJKPXVLBKDXXCK-AECBJIGTSA-N
MW692.51 g/mol
LogP9.06
Rot. Bonds1

About (1R,4S,5R)-1,2,3,4,7,7-hexachloro-5-(2,3,5,6-tetrabromophenyl)bicyclo[2.2.1]hept-2-ene

(1R,4S,5R)-1,2,3,4,7,7-hexachloro-5-(2,3,5,6-tetrabromophenyl)bicyclo[2.2.1]hept-2-ene (PubChem CID 95858554) has the molecular formula C13H4Br4Cl6 and a molecular weight of 692.51 g/mol. Its IUPAC name is (1R,4S,5R)-1,2,3,4,7,7-hexachloro-5-(2,3,5,6-tetrabromophenyl)bicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name(1R,4S,5R)-1,2,3,4,7,7-hexachloro-5-(2,3,5,6-tetrabromophenyl)bicyclo[2.2.1]hept-2-ene
PubChem CID95858554
Molecular FormulaC13H4Br4Cl6
Molecular Weight692.51 g/mol
Exact Mass685.52
IUPAC Name(1R,4S,5R)-1,2,3,4,7,7-hexachloro-5-(2,3,5,6-tetrabromophenyl)bicyclo[2.2.1]hept-2-ene
SMILESClC1=C(Cl)[C@@]2(Cl)[C@@H](c3c(Br)c(Br)cc(Br)c3Br)C[C@]1(Cl)C2(Cl)Cl
InChIInChI=1S/C13H4Br4Cl6/c14-4-1-5(15)8(17)6(7(4)16)3-2-11(20)9(18)10(19)12(3,21)13(11,22)23/h1,3H,2H2/t3-,11-,12+/m1/s1
InChIKeyMJKPXVLBKDXXCK-AECBJIGTSA-N
XLogP9.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.51
LogP ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R)-1,2,3,4,7,7-hexachloro-5-(2,3,5,6-tetrabromophenyl)bicyclo[2.2.1]hept-2-ene?
The IUPAC name of (1R,4S,5R)-1,2,3,4,7,7-hexachloro-5-(2,3,5,6-tetrabromophenyl)bicyclo[2.2.1]hept-2-ene (CID 95858554) is (1R,4S,5R)-1,2,3,4,7,7-hexachloro-5-(2,3,5,6-tetrabromophenyl)bicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for (1R,4S,5R)-1,2,3,4,7,7-hexachloro-5-(2,3,5,6-tetrabromophenyl)bicyclo[2.2.1]hept-2-ene?
The canonical SMILES for (1R,4S,5R)-1,2,3,4,7,7-hexachloro-5-(2,3,5,6-tetrabromophenyl)bicyclo[2.2.1]hept-2-ene is ClC1=C(Cl)[C@@]2(Cl)[C@@H](c3c(Br)c(Br)cc(Br)c3Br)C[C@]1(Cl)C2(Cl)Cl.
What is the InChIKey of (1R,4S,5R)-1,2,3,4,7,7-hexachloro-5-(2,3,5,6-tetrabromophenyl)bicyclo[2.2.1]hept-2-ene?
The InChIKey is MJKPXVLBKDXXCK-AECBJIGTSA-N. The full InChI is InChI=1S/C13H4Br4Cl6/c14-4-1-5(15)8(17)6(7(4)16)3-2-11(20)9(18)10(19)12(3,21)13(11,22)23/h1,3H,2H2/t3-,11-,12+/m1/s1.
What are the key properties of (1R,4S,5R)-1,2,3,4,7,7-hexachloro-5-(2,3,5,6-tetrabromophenyl)bicyclo[2.2.1]hept-2-ene?
(1R,4S,5R)-1,2,3,4,7,7-hexachloro-5-(2,3,5,6-tetrabromophenyl)bicyclo[2.2.1]hept-2-ene has a molecular weight of 692.51 g/mol, XLogP of 9.06, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R)-1,2,3,4,7,7-hexachloro-5-(2,3,5,6-tetrabromophenyl)bicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 95858554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).