1,2,3,4,5,6,7-heptachlorobiphenylene

C12HCl7 — CID 101459964

IUPAC1,2,3,4,5,6,7-heptachlorobiphenylene
SMILESClc1cc2c(c(Cl)c1Cl)-c1c(Cl)c(Cl)c(Cl)c(Cl)c1-2
InChIInChI=1S/C12HCl7/c13-3-1-2-4(8(15)7(3)14)6-5(2)9(16)11(18)12(19)10(6)17/h1H
InChIKeyBHGZMTXYPSGIKZ-UHFFFAOYSA-N
MW393.31 g/mol
LogP7.91
Rot. Bonds

About 1,2,3,4,5,6,7-heptachlorobiphenylene

1,2,3,4,5,6,7-heptachlorobiphenylene (PubChem CID 101459964) has the molecular formula C12HCl7 and a molecular weight of 393.31 g/mol. Its IUPAC name is 1,2,3,4,5,6,7-heptachlorobiphenylene.

Molecular Properties

Compound Name1,2,3,4,5,6,7-heptachlorobiphenylene
PubChem CID101459964
Molecular FormulaC12HCl7
Molecular Weight393.31 g/mol
Exact Mass389.79
IUPAC Name1,2,3,4,5,6,7-heptachlorobiphenylene
SMILESClc1cc2c(c(Cl)c1Cl)-c1c(Cl)c(Cl)c(Cl)c(Cl)c1-2
InChIInChI=1S/C12HCl7/c13-3-1-2-4(8(15)7(3)14)6-5(2)9(16)11(18)12(19)10(6)17/h1H
InChIKeyBHGZMTXYPSGIKZ-UHFFFAOYSA-N
XLogP7.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.31
LogP ≤ 57.91
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'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,7-heptachlorobiphenylene?
The IUPAC name of 1,2,3,4,5,6,7-heptachlorobiphenylene (CID 101459964) is 1,2,3,4,5,6,7-heptachlorobiphenylene.
What is the SMILES notation for 1,2,3,4,5,6,7-heptachlorobiphenylene?
The canonical SMILES for 1,2,3,4,5,6,7-heptachlorobiphenylene is Clc1cc2c(c(Cl)c1Cl)-c1c(Cl)c(Cl)c(Cl)c(Cl)c1-2.
What is the InChIKey of 1,2,3,4,5,6,7-heptachlorobiphenylene?
The InChIKey is BHGZMTXYPSGIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12HCl7/c13-3-1-2-4(8(15)7(3)14)6-5(2)9(16)11(18)12(19)10(6)17/h1H.
What are the key properties of 1,2,3,4,5,6,7-heptachlorobiphenylene?
1,2,3,4,5,6,7-heptachlorobiphenylene has a molecular weight of 393.31 g/mol, XLogP of 7.91, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6,7-heptachlorobiphenylene is sourced from PubChem (CID 101459964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).