dicalcium;1-N,2-N-di(propan-2-yl)cyclohepta-3,5-diene-1,2-diimine;oxolane;propan-2-yl-(7-propan-2-yliminocyclohepta-1,3,5-trien-1-yl)azanide;diiodide

C50H86Ca2I2N4O6 — CID 139150813

IUPACdicalcium;1-N,2-N-di(propan-2-yl)cyclohepta-3,5-diene-1,2-diimine;oxolane;propan-2-yl-(7-propan-2-yliminocyclohepta-1,3,5-trien-1-yl)azanide;diiodide
SMILESC1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.CC(C)/N=c1\cccc[cH-]\c1=N/C(C)C.CC(C)/N=c1\cccccc1[N-]C(C)C.[Ca+2].[Ca+2].[I-].[I-]
InChIInChI=1S/2C13H19N2.6C4H8O.2Ca.2HI/c2*1-10(2)14-12-8-6-5-7-9-13(12)15-11(3)4;6*1-2-4-5-3-1;;;;/h2*5-11H,1-4H3;6*1-4H2;;;2*1H/q2*-1;;;;;;;2*+2;;/p-2/b14-12+,15-13+;;;;;;;;;;;
InChIKeyAAQBRMUEGTXADF-MGEHMXGGSA-L
MW1173.22 g/mol
LogP3.46
Rot. Bonds5

About dicalcium;1-N,2-N-di(propan-2-yl)cyclohepta-3,5-diene-1,2-diimine;oxolane;propan-2-yl-(7-propan-2-yliminocyclohepta-1,3,5-trien-1-yl)azanide;diiodide

dicalcium;1-N,2-N-di(propan-2-yl)cyclohepta-3,5-diene-1,2-diimine;oxolane;propan-2-yl-(7-propan-2-yliminocyclohepta-1,3,5-trien-1-yl)azanide;diiodide (PubChem CID 139150813) has the molecular formula C50H86Ca2I2N4O6 and a molecular weight of 1173.22 g/mol. Its IUPAC name is dicalcium;1-N,2-N-di(propan-2-yl)cyclohepta-3,5-diene-1,2-diimine;oxolane;propan-2-yl-(7-propan-2-yliminocyclohepta-1,3,5-trien-1-yl)azanide;diiodide.

Molecular Properties

Compound Namedicalcium;1-N,2-N-di(propan-2-yl)cyclohepta-3,5-diene-1,2-diimine;oxolane;propan-2-yl-(7-propan-2-yliminocyclohepta-1,3,5-trien-1-yl)azanide;diiodide
PubChem CID139150813
Molecular FormulaC50H86Ca2I2N4O6
Molecular Weight1173.22 g/mol
Exact Mass1172.39
IUPAC Namedicalcium;1-N,2-N-di(propan-2-yl)cyclohepta-3,5-diene-1,2-diimine;oxolane;propan-2-yl-(7-propan-2-yliminocyclohepta-1,3,5-trien-1-yl)azanide;diiodide
SMILESC1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.CC(C)/N=c1\cccc[cH-]\c1=N/C(C)C.CC(C)/N=c1\cccccc1[N-]C(C)C.[Ca+2].[Ca+2].[I-].[I-]
InChIInChI=1S/2C13H19N2.6C4H8O.2Ca.2HI/c2*1-10(2)14-12-8-6-5-7-9-13(12)15-11(3)4;6*1-2-4-5-3-1;;;;/h2*5-11H,1-4H3;6*1-4H2;;;2*1H/q2*-1;;;;;;;2*+2;;/p-2/b14-12+,15-13+;;;;;;;;;;;
InChIKeyAAQBRMUEGTXADF-MGEHMXGGSA-L
XLogP3.46
TPSA106.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001173.22
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dicalcium;1-N,2-N-di(propan-2-yl)cyclohepta-3,5-diene-1,2-diimine;oxolane;propan-2-yl-(7-propan-2-yliminocyclohepta-1,3,5-trien-1-yl)azanide;diiodide?
The IUPAC name of dicalcium;1-N,2-N-di(propan-2-yl)cyclohepta-3,5-diene-1,2-diimine;oxolane;propan-2-yl-(7-propan-2-yliminocyclohepta-1,3,5-trien-1-yl)azanide;diiodide (CID 139150813) is dicalcium;1-N,2-N-di(propan-2-yl)cyclohepta-3,5-diene-1,2-diimine;oxolane;propan-2-yl-(7-propan-2-yliminocyclohepta-1,3,5-trien-1-yl)azanide;diiodide.
What is the SMILES notation for dicalcium;1-N,2-N-di(propan-2-yl)cyclohepta-3,5-diene-1,2-diimine;oxolane;propan-2-yl-(7-propan-2-yliminocyclohepta-1,3,5-trien-1-yl)azanide;diiodide?
The canonical SMILES for dicalcium;1-N,2-N-di(propan-2-yl)cyclohepta-3,5-diene-1,2-diimine;oxolane;propan-2-yl-(7-propan-2-yliminocyclohepta-1,3,5-trien-1-yl)azanide;diiodide is C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.CC(C)/N=c1\cccc[cH-]\c1=N/C(C)C.CC(C)/N=c1\cccccc1[N-]C(C)C.[Ca+2].[Ca+2].[I-].[I-].
What is the InChIKey of dicalcium;1-N,2-N-di(propan-2-yl)cyclohepta-3,5-diene-1,2-diimine;oxolane;propan-2-yl-(7-propan-2-yliminocyclohepta-1,3,5-trien-1-yl)azanide;diiodide?
The InChIKey is AAQBRMUEGTXADF-MGEHMXGGSA-L. The full InChI is InChI=1S/2C13H19N2.6C4H8O.2Ca.2HI/c2*1-10(2)14-12-8-6-5-7-9-13(12)15-11(3)4;6*1-2-4-5-3-1;;;;/h2*5-11H,1-4H3;6*1-4H2;;;2*1H/q2*-1;;;;;;;2*+2;;/p-2/b14-12+,15-13+;;;;;;;;;;;.
What are the key properties of dicalcium;1-N,2-N-di(propan-2-yl)cyclohepta-3,5-diene-1,2-diimine;oxolane;propan-2-yl-(7-propan-2-yliminocyclohepta-1,3,5-trien-1-yl)azanide;diiodide?
dicalcium;1-N,2-N-di(propan-2-yl)cyclohepta-3,5-diene-1,2-diimine;oxolane;propan-2-yl-(7-propan-2-yliminocyclohepta-1,3,5-trien-1-yl)azanide;diiodide has a molecular weight of 1173.22 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dicalcium;1-N,2-N-di(propan-2-yl)cyclohepta-3,5-diene-1,2-diimine;oxolane;propan-2-yl-(7-propan-2-yliminocyclohepta-1,3,5-trien-1-yl)azanide;diiodide is sourced from PubChem (CID 139150813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).