[2,6-dimethyl-4-[2-(4-methylphenyl)ethynyl]phenyl]azaniumylidynemolybdenum

C17H15MoN+ — CID 20609326

IUPAC[2,6-dimethyl-4-[2-(4-methylphenyl)ethynyl]phenyl]azaniumylidynemolybdenum
SMILESCc1ccc(C#Cc2cc(C)c([N+]#[Mo])c(C)c2)cc1
InChIInChI=1S/C17H15N.Mo/c1-12-4-6-15(7-5-12)8-9-16-10-13(2)17(18)14(3)11-16;/h4-7,10-11H,1-3H3;/q+1;
InChIKeyBZGQOLPKUCMOLR-UHFFFAOYSA-N
MW329.25 g/mol
LogP4.48
Rot. Bonds

About [2,6-dimethyl-4-[2-(4-methylphenyl)ethynyl]phenyl]azaniumylidynemolybdenum

[2,6-dimethyl-4-[2-(4-methylphenyl)ethynyl]phenyl]azaniumylidynemolybdenum (PubChem CID 20609326) has the molecular formula C17H15MoN+ and a molecular weight of 329.25 g/mol. Its IUPAC name is [2,6-dimethyl-4-[2-(4-methylphenyl)ethynyl]phenyl]azaniumylidynemolybdenum.

Molecular Properties

Compound Name[2,6-dimethyl-4-[2-(4-methylphenyl)ethynyl]phenyl]azaniumylidynemolybdenum
PubChem CID20609326
Molecular FormulaC17H15MoN+
Molecular Weight329.25 g/mol
Exact Mass331.03
IUPAC Name[2,6-dimethyl-4-[2-(4-methylphenyl)ethynyl]phenyl]azaniumylidynemolybdenum
SMILESCc1ccc(C#Cc2cc(C)c([N+]#[Mo])c(C)c2)cc1
InChIInChI=1S/C17H15N.Mo/c1-12-4-6-15(7-5-12)8-9-16-10-13(2)17(18)14(3)11-16;/h4-7,10-11H,1-3H3;/q+1;
InChIKeyBZGQOLPKUCMOLR-UHFFFAOYSA-N
XLogP4.48
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.25
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(3,5-ditert-butylphenyl)ethynyl]-2,6-dimethylphenyl]azaniumylidynemolybdenum
CID 20609333
1,3-dimethyl-5-[2-(4-methylphenyl)ethynyl]benzene
CID 15317762
2-isocyano-5-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]-1,3-di(propan-2-yl)benzene
CID 100959252
1-chloro-3-fluoro-5-[2-(4-methylphenyl)ethynyl]benzene
CID 146002851
1,3-bis[2-(4-methoxyphenyl)ethynyl]-5-[2-(4-methylphenyl)ethynyl]benzene
CID 159712013
1,3-dimethoxy-5-[2-(4-methylphenyl)ethynyl]benzene
CID 146003189
ethane;1-methyl-4-(2-phenylethynyl)benzene
CID 91544809
2,9-bis[2-(4-methylphenyl)ethynyl]pentacene
CID 59146857
2,6-bis[2-(4-methylphenyl)ethynyl]anthracene
CID 59146732
5-[2-(2-fluoro-4-methylphenyl)ethynyl]-1,3-dimethyl-2-[2-(4-methylphenyl)ethynyl]benzene
CID 21360172
1-[2-(3,5-difluoro-4-methylphenyl)ethynyl]-2,5-dimethyl-4-[2-(4-methylphenyl)ethynyl]benzene
CID 21359640
1-methyl-4-[6-(4-methylphenyl)hexa-1,3,5-triynyl]benzene
CID 58986470

Frequently Asked Questions

What is the IUPAC name of [2,6-dimethyl-4-[2-(4-methylphenyl)ethynyl]phenyl]azaniumylidynemolybdenum?
The IUPAC name of [2,6-dimethyl-4-[2-(4-methylphenyl)ethynyl]phenyl]azaniumylidynemolybdenum (CID 20609326) is [2,6-dimethyl-4-[2-(4-methylphenyl)ethynyl]phenyl]azaniumylidynemolybdenum.
What is the SMILES notation for [2,6-dimethyl-4-[2-(4-methylphenyl)ethynyl]phenyl]azaniumylidynemolybdenum?
The canonical SMILES for [2,6-dimethyl-4-[2-(4-methylphenyl)ethynyl]phenyl]azaniumylidynemolybdenum is Cc1ccc(C#Cc2cc(C)c([N+]#[Mo])c(C)c2)cc1.
What is the InChIKey of [2,6-dimethyl-4-[2-(4-methylphenyl)ethynyl]phenyl]azaniumylidynemolybdenum?
The InChIKey is BZGQOLPKUCMOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N.Mo/c1-12-4-6-15(7-5-12)8-9-16-10-13(2)17(18)14(3)11-16;/h4-7,10-11H,1-3H3;/q+1;.
What are the key properties of [2,6-dimethyl-4-[2-(4-methylphenyl)ethynyl]phenyl]azaniumylidynemolybdenum?
[2,6-dimethyl-4-[2-(4-methylphenyl)ethynyl]phenyl]azaniumylidynemolybdenum has a molecular weight of 329.25 g/mol, XLogP of 4.48, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dimethyl-4-[2-(4-methylphenyl)ethynyl]phenyl]azaniumylidynemolybdenum is sourced from PubChem (CID 20609326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).