calcium;benzene;hydride

C6H6Ca — CID 135050646

IUPACcalcium;benzene;hydride
SMILES[Ca+2].[H-].[c-]1ccccc1
InChIInChI=1S/C6H5.Ca.H/c1-2-4-6-5-3-1;;/h1-5H;;/q-1;+2;-1
InChIKeySEKFIOPBACQHAN-UHFFFAOYSA-N
MW118.19 g/mol
LogP1.22
Rot. Bonds

About calcium;benzene;hydride

calcium;benzene;hydride (PubChem CID 135050646) has the molecular formula C6H6Ca and a molecular weight of 118.19 g/mol. Its IUPAC name is calcium;benzene;hydride.

Molecular Properties

Compound Namecalcium;benzene;hydride
PubChem CID135050646
Molecular FormulaC6H6Ca
Molecular Weight118.19 g/mol
Exact Mass118.01
IUPAC Namecalcium;benzene;hydride
SMILES[Ca+2].[H-].[c-]1ccccc1
InChIInChI=1S/C6H5.Ca.H/c1-2-4-6-5-3-1;;/h1-5H;;/q-1;+2;-1
InChIKeySEKFIOPBACQHAN-UHFFFAOYSA-N
XLogP1.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.19
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of calcium;benzene;hydride?
The IUPAC name of calcium;benzene;hydride (CID 135050646) is calcium;benzene;hydride.
What is the SMILES notation for calcium;benzene;hydride?
The canonical SMILES for calcium;benzene;hydride is [Ca+2].[H-].[c-]1ccccc1.
What is the InChIKey of calcium;benzene;hydride?
The InChIKey is SEKFIOPBACQHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5.Ca.H/c1-2-4-6-5-3-1;;/h1-5H;;/q-1;+2;-1.
What are the key properties of calcium;benzene;hydride?
calcium;benzene;hydride has a molecular weight of 118.19 g/mol, XLogP of 1.22, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;benzene;hydride is sourced from PubChem (CID 135050646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).