dicalcium;chloroform;tetrakis(erbium(3+));hexadecakis(quinolin-8-olate)

C148H100Ca2Cl12Er4N16O16 — CID 139170865

IUPACdicalcium;chloroform;tetrakis(erbium(3+));hexadecakis(quinolin-8-olate)
SMILESClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.[Ca+2].[Ca+2].[Er+3].[Er+3].[Er+3].[Er+3].[O-]c1cccc2cccnc12.[O-]c1cccc2cccnc12.[O-]c1cccc2cccnc12.[O-]c1cccc2cccnc12.[O-]c1cccc2cccnc12.[O-]c1cccc2cccnc12.[O-]c1cccc2cccnc12.[O-]c1cccc2cccnc12.[O-]c1cccc2cccnc12.[O-]c1cccc2cccnc12.[O-]c1cccc2cccnc12.[O-]c1cccc2cccnc12.[O-]c1cccc2cccnc12.[O-]c1cccc2cccnc12.[O-]c1cccc2cccnc12.[O-]c1cccc2cccnc12
InChIInChI=1S/16C9H7NO.4CHCl3.2Ca.4Er/c16*11-8-5-1-3-7-4-2-6-10-9(7)8;4*2-1(3)4;;;;;;/h16*1-6,11H;4*1H;;;;;;/q;;;;;;;;;;;;;;;;;;;;2*+2;4*+3/p-16
InChIKeyKQVUTLBEYBYCFY-UHFFFAOYSA-A
MW3533.16 g/mol
LogP28.12
Rot. Bonds

About dicalcium;chloroform;tetrakis(erbium(3+));hexadecakis(quinolin-8-olate)

dicalcium;chloroform;tetrakis(erbium(3+));hexadecakis(quinolin-8-olate) (PubChem CID 139170865) has the molecular formula C148H100Ca2Cl12Er4N16O16 and a molecular weight of 3533.16 g/mol. Its IUPAC name is dicalcium;chloroform;tetrakis(erbium(3+));hexadecakis(quinolin-8-olate).

Molecular Properties

Compound Namedicalcium;chloroform;tetrakis(erbium(3+));hexadecakis(quinolin-8-olate)
PubChem CID139170865
Molecular FormulaC148H100Ca2Cl12Er4N16O16
Molecular Weight3533.16 g/mol
Exact Mass3520.02
IUPAC Namedicalcium;chloroform;tetrakis(erbium(3+));hexadecakis(quinolin-8-olate)
SMILESClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.[Ca+2].[Ca+2].[Er+3].[Er+3].[Er+3].[Er+3].[O-]c1cccc2cccnc12.[O-]c1cccc2cccnc12.[O-]c1cccc2cccnc12.[O-]c1cccc2cccnc12.[O-]c1cccc2cccnc12.[O-]c1cccc2cccnc12.[O-]c1cccc2cccnc12.[O-]c1cccc2cccnc12.[O-]c1cccc2cccnc12.[O-]c1cccc2cccnc12.[O-]c1cccc2cccnc12.[O-]c1cccc2cccnc12.[O-]c1cccc2cccnc12.[O-]c1cccc2cccnc12.[O-]c1cccc2cccnc12.[O-]c1cccc2cccnc12
InChIInChI=1S/16C9H7NO.4CHCl3.2Ca.4Er/c16*11-8-5-1-3-7-4-2-6-10-9(7)8;4*2-1(3)4;;;;;;/h16*1-6,11H;4*1H;;;;;;/q;;;;;;;;;;;;;;;;;;;;2*+2;4*+3/p-16
InChIKeyKQVUTLBEYBYCFY-UHFFFAOYSA-A
XLogP28.12
TPSA575.20 Ų
H-Bond Donors
H-Bond Acceptors32
Rotatable Bonds
Heavy Atoms198
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003533.16
LogP ≤ 528.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

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Related Compounds

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CID 139170863
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CID 14497034
palladium(2+);bis(quinolin-8-olate)
CID 15139981
tris(quinolin-8-olate);zirconium-89(3+)
CID 155884448
tetrapotassium;bis(quinolin-8-olate);sulfate
CID 170905215
potassium;quinolin-8-olate;sulfuric acid
CID 170843806
hafnium(4+);tetrakis(quinolin-8-olate);toluene
CID 139077805
benzo[h]quinolin-10-olate
CID 101433150
8-(dichloromethyl)quinoline
CID 19989328
aluminum;2,6-diphenylphenolate;bis(quinolin-8-olate)
CID 69091139
tricopper;bis(2-oxidobenzoate);bis(quinolin-8-olate)
CID 69050117

Frequently Asked Questions

What is the IUPAC name of dicalcium;chloroform;tetrakis(erbium(3+));hexadecakis(quinolin-8-olate)?
The IUPAC name of dicalcium;chloroform;tetrakis(erbium(3+));hexadecakis(quinolin-8-olate) (CID 139170865) is dicalcium;chloroform;tetrakis(erbium(3+));hexadecakis(quinolin-8-olate).
What is the SMILES notation for dicalcium;chloroform;tetrakis(erbium(3+));hexadecakis(quinolin-8-olate)?
The canonical SMILES for dicalcium;chloroform;tetrakis(erbium(3+));hexadecakis(quinolin-8-olate) is ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.[Ca+2].[Ca+2].[Er+3].[Er+3].[Er+3].[Er+3].[O-]c1cccc2cccnc12.[O-]c1cccc2cccnc12.[O-]c1cccc2cccnc12.[O-]c1cccc2cccnc12.[O-]c1cccc2cccnc12.[O-]c1cccc2cccnc12.[O-]c1cccc2cccnc12.[O-]c1cccc2cccnc12.[O-]c1cccc2cccnc12.[O-]c1cccc2cccnc12.[O-]c1cccc2cccnc12.[O-]c1cccc2cccnc12.[O-]c1cccc2cccnc12.[O-]c1cccc2cccnc12.[O-]c1cccc2cccnc12.[O-]c1cccc2cccnc12.
What is the InChIKey of dicalcium;chloroform;tetrakis(erbium(3+));hexadecakis(quinolin-8-olate)?
The InChIKey is KQVUTLBEYBYCFY-UHFFFAOYSA-A. The full InChI is InChI=1S/16C9H7NO.4CHCl3.2Ca.4Er/c16*11-8-5-1-3-7-4-2-6-10-9(7)8;4*2-1(3)4;;;;;;/h16*1-6,11H;4*1H;;;;;;/q;;;;;;;;;;;;;;;;;;;;2*+2;4*+3/p-16.
What are the key properties of dicalcium;chloroform;tetrakis(erbium(3+));hexadecakis(quinolin-8-olate)?
dicalcium;chloroform;tetrakis(erbium(3+));hexadecakis(quinolin-8-olate) has a molecular weight of 3533.16 g/mol, XLogP of 28.12, 0 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for dicalcium;chloroform;tetrakis(erbium(3+));hexadecakis(quinolin-8-olate) is sourced from PubChem (CID 139170865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).