CID 170842649

C18H26Cl2Zr — CID 170842649

IUPAC—
SMILESCCCCC1=[C]CC=C1.CCCCC1=[C]CC=C1.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/2C9H13.2ClH.Zr/c2*1-2-3-6-9-7-4-5-8-9;;;/h2*4,7H,2-3,5-6H2,1H3;2*1H;/q;;;;+2/p-2
InChIKeyUSEFIODYCZMZDX-UHFFFAOYSA-L
MW404.54 g/mol
LogP-0.26
Rot. Bonds6

About CID 170842649

CID 170842649 (PubChem CID 170842649) has the molecular formula C18H26Cl2Zr and a molecular weight of 404.54 g/mol.

Molecular Properties

Compound NameCID 170842649
PubChem CID170842649
Molecular FormulaC18H26Cl2Zr
Molecular Weight404.54 g/mol
Exact Mass402.05
IUPAC Name—
SMILESCCCCC1=[C]CC=C1.CCCCC1=[C]CC=C1.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/2C9H13.2ClH.Zr/c2*1-2-3-6-9-7-4-5-8-9;;;/h2*4,7H,2-3,5-6H2,1H3;2*1H;/q;;;;+2/p-2
InChIKeyUSEFIODYCZMZDX-UHFFFAOYSA-L
XLogP-0.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 5-0.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of CID 170842649?
The IUPAC name of CID 170842649 (CID 170842649) is not available.
What is the SMILES notation for CID 170842649?
The canonical SMILES for CID 170842649 is CCCCC1=[C]CC=C1.CCCCC1=[C]CC=C1.[Cl-].[Cl-].[Zr+2].
What is the InChIKey of CID 170842649?
The InChIKey is USEFIODYCZMZDX-UHFFFAOYSA-L. The full InChI is InChI=1S/2C9H13.2ClH.Zr/c2*1-2-3-6-9-7-4-5-8-9;;;/h2*4,7H,2-3,5-6H2,1H3;2*1H;/q;;;;+2/p-2.
What are the key properties of CID 170842649?
CID 170842649 has a molecular weight of 404.54 g/mol, XLogP of -0.26, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170842649 is sourced from PubChem (CID 170842649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).