1,1,1,2,3,3,4,4,5,5,6,6,7,8,8,8-hexadecachloro-2,7-bis(trichloromethyl)octane

C10Cl22 — CID 54104780

IUPAC1,1,1,2,3,3,4,4,5,5,6,6,7,8,8,8-hexadecachloro-2,7-bis(trichloromethyl)octane
SMILESClC(Cl)(Cl)C(Cl)(C(Cl)(Cl)Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C10Cl22/c11-1(7(21,22)23,8(24,25)26)3(13,14)5(17,18)6(19,20)4(15,16)2(12,9(27,28)29)10(30,31)32
InChIKeyNCYZQBRHZJTWED-UHFFFAOYSA-N
MW900.08 g/mol
LogP13.12
Rot. Bonds5

About 1,1,1,2,3,3,4,4,5,5,6,6,7,8,8,8-hexadecachloro-2,7-bis(trichloromethyl)octane

1,1,1,2,3,3,4,4,5,5,6,6,7,8,8,8-hexadecachloro-2,7-bis(trichloromethyl)octane (PubChem CID 54104780) has the molecular formula C10Cl22 and a molecular weight of 900.08 g/mol. Its IUPAC name is 1,1,1,2,3,3,4,4,5,5,6,6,7,8,8,8-hexadecachloro-2,7-bis(trichloromethyl)octane.

Molecular Properties

Compound Name1,1,1,2,3,3,4,4,5,5,6,6,7,8,8,8-hexadecachloro-2,7-bis(trichloromethyl)octane
PubChem CID54104780
Molecular FormulaC10Cl22
Molecular Weight900.08 g/mol
Exact Mass889.31
IUPAC Name1,1,1,2,3,3,4,4,5,5,6,6,7,8,8,8-hexadecachloro-2,7-bis(trichloromethyl)octane
SMILESClC(Cl)(Cl)C(Cl)(C(Cl)(Cl)Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C10Cl22/c11-1(7(21,22)23,8(24,25)26)3(13,14)5(17,18)6(19,20)4(15,16)2(12,9(27,28)29)10(30,31)32
InChIKeyNCYZQBRHZJTWED-UHFFFAOYSA-N
XLogP13.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500900.08
LogP ≤ 513.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,3,3,4,4,5,5,6,6,7,8,8,8-hexadecachloro-2,7-bis(trichloromethyl)octane?
The IUPAC name of 1,1,1,2,3,3,4,4,5,5,6,6,7,8,8,8-hexadecachloro-2,7-bis(trichloromethyl)octane (CID 54104780) is 1,1,1,2,3,3,4,4,5,5,6,6,7,8,8,8-hexadecachloro-2,7-bis(trichloromethyl)octane.
What is the SMILES notation for 1,1,1,2,3,3,4,4,5,5,6,6,7,8,8,8-hexadecachloro-2,7-bis(trichloromethyl)octane?
The canonical SMILES for 1,1,1,2,3,3,4,4,5,5,6,6,7,8,8,8-hexadecachloro-2,7-bis(trichloromethyl)octane is ClC(Cl)(Cl)C(Cl)(C(Cl)(Cl)Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl.
What is the InChIKey of 1,1,1,2,3,3,4,4,5,5,6,6,7,8,8,8-hexadecachloro-2,7-bis(trichloromethyl)octane?
The InChIKey is NCYZQBRHZJTWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C10Cl22/c11-1(7(21,22)23,8(24,25)26)3(13,14)5(17,18)6(19,20)4(15,16)2(12,9(27,28)29)10(30,31)32.
What are the key properties of 1,1,1,2,3,3,4,4,5,5,6,6,7,8,8,8-hexadecachloro-2,7-bis(trichloromethyl)octane?
1,1,1,2,3,3,4,4,5,5,6,6,7,8,8,8-hexadecachloro-2,7-bis(trichloromethyl)octane has a molecular weight of 900.08 g/mol, XLogP of 13.12, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,3,3,4,4,5,5,6,6,7,8,8,8-hexadecachloro-2,7-bis(trichloromethyl)octane is sourced from PubChem (CID 54104780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).