lithium;benzylbenzene;diisocyanate

C15H12LiN2O2- — CID 19690442

IUPAClithium;benzylbenzene;diisocyanate
SMILES[Li+].[N-]=C=O.[N-]=C=O.c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C13H12.2CNO.Li/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;2*2-1-3;/h1-10H,11H2;;;/q;2*-1;+1
InChIKeyAVLXHAWQLJMUDD-UHFFFAOYSA-N
MW259.21 g/mol
LogP0.06
Rot. Bonds2

About lithium;benzylbenzene;diisocyanate

lithium;benzylbenzene;diisocyanate (PubChem CID 19690442) has the molecular formula C15H12LiN2O2- and a molecular weight of 259.21 g/mol. Its IUPAC name is lithium;benzylbenzene;diisocyanate.

Molecular Properties

Compound Namelithium;benzylbenzene;diisocyanate
PubChem CID19690442
Molecular FormulaC15H12LiN2O2-
Molecular Weight259.21 g/mol
Exact Mass259.11
IUPAC Namelithium;benzylbenzene;diisocyanate
SMILES[Li+].[N-]=C=O.[N-]=C=O.c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C13H12.2CNO.Li/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;2*2-1-3;/h1-10H,11H2;;;/q;2*-1;+1
InChIKeyAVLXHAWQLJMUDD-UHFFFAOYSA-N
XLogP0.06
TPSA78.74 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.21
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

lithium;benzylbenzene;hydride;isocyanic acid
CID 173310633
benzylbenzene;isocyanic acid
CID 172862527
phenyl(113C)methylbenzene
CID 11194569
potassium;benzylbenzene;hydride
CID 173011788
1,4-dibenzylbenzene;ethane
CID 91406396
1-benzyl-4-[(4-benzylphenyl)methyl]benzene;1,4-dibenzylbenzene;ethane
CID 158067654
benzylbenzene;thiocyanic acid
CID 172833701
benzylbenzene;phosphoric acid
CID 161249494
1-benzyl-4-[2-(4-benzylphenyl)ethyl]benzene
CID 23565947
benzylbenzene;ethane;methanamine
CID 54117827
1,4-bis(4-benzylphenyl)benzene
CID 58251041
benzylbenzene;methoxymethane
CID 161110966

Frequently Asked Questions

What is the IUPAC name of lithium;benzylbenzene;diisocyanate?
The IUPAC name of lithium;benzylbenzene;diisocyanate (CID 19690442) is lithium;benzylbenzene;diisocyanate.
What is the SMILES notation for lithium;benzylbenzene;diisocyanate?
The canonical SMILES for lithium;benzylbenzene;diisocyanate is [Li+].[N-]=C=O.[N-]=C=O.c1ccc(Cc2ccccc2)cc1.
What is the InChIKey of lithium;benzylbenzene;diisocyanate?
The InChIKey is AVLXHAWQLJMUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12.2CNO.Li/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;2*2-1-3;/h1-10H,11H2;;;/q;2*-1;+1.
What are the key properties of lithium;benzylbenzene;diisocyanate?
lithium;benzylbenzene;diisocyanate has a molecular weight of 259.21 g/mol, XLogP of 0.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;benzylbenzene;diisocyanate is sourced from PubChem (CID 19690442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).