[4-[2-(3,5-ditert-butylphenyl)ethynyl]-2,6-dimethylphenyl]azaniumylidynemolybdenum

C24H29MoN+ — CID 20609333

IUPAC[4-[2-(3,5-ditert-butylphenyl)ethynyl]-2,6-dimethylphenyl]azaniumylidynemolybdenum
SMILESCc1cc(C#Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C)c1[N+]#[Mo]
InChIInChI=1S/C24H29N.Mo/c1-16-11-18(12-17(2)22(16)25)9-10-19-13-20(23(3,4)5)15-21(14-19)24(6,7)8;/h11-15H,1-8H3;/q+1;
InChIKeyQMXWRILDXJTUBB-UHFFFAOYSA-N
MW427.44 g/mol
LogP6.77
Rot. Bonds

About [4-[2-(3,5-ditert-butylphenyl)ethynyl]-2,6-dimethylphenyl]azaniumylidynemolybdenum

[4-[2-(3,5-ditert-butylphenyl)ethynyl]-2,6-dimethylphenyl]azaniumylidynemolybdenum (PubChem CID 20609333) has the molecular formula C24H29MoN+ and a molecular weight of 427.44 g/mol. Its IUPAC name is [4-[2-(3,5-ditert-butylphenyl)ethynyl]-2,6-dimethylphenyl]azaniumylidynemolybdenum.

Molecular Properties

Compound Name[4-[2-(3,5-ditert-butylphenyl)ethynyl]-2,6-dimethylphenyl]azaniumylidynemolybdenum
PubChem CID20609333
Molecular FormulaC24H29MoN+
Molecular Weight427.44 g/mol
Exact Mass429.13
IUPAC Name[4-[2-(3,5-ditert-butylphenyl)ethynyl]-2,6-dimethylphenyl]azaniumylidynemolybdenum
SMILESCc1cc(C#Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C)c1[N+]#[Mo]
InChIInChI=1S/C24H29N.Mo/c1-16-11-18(12-17(2)22(16)25)9-10-19-13-20(23(3,4)5)15-21(14-19)24(6,7)8;/h11-15H,1-8H3;/q+1;
InChIKeyQMXWRILDXJTUBB-UHFFFAOYSA-N
XLogP6.77
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.44
LogP ≤ 56.77
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

1,3-bis[2-[4-[2-[3,5-bis[2-[3,5-bis[2-(3,5-ditert-butylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]-5-iodobenzene
CID 101447775
4,5-bis[2-(3,5-ditert-butylphenyl)ethynyl]phthalaldehyde
CID 11512413
3,5-ditert-butylbenzonitrile
CID 3682565
terbium;bis(1,3,5-tritert-butylbenzene)
CID 134902614
copper(1+);1,3-ditert-butyl-5-ethynylbenzene
CID 152753301
1,3-ditert-butyl-5-(3,5-ditert-butylphenyl)benzene;phosphorous acid
CID 162262845
ethane;methane;1,3,5-tritert-butylbenzene
CID 144683024
5-tert-butyl-1,3-dimethyl-2-(trifluoromethyl)benzene
CID 116964832
1,3-dibromo-2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-5-[2-[3-[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)methyl]phenyl]ethynyl]-5-ethynylphenyl]ethynyl]benzene
CID 23231817
benzene-1,4-diol;1,3-ditert-butyl-5-methylbenzene
CID 174888195
diiodopalladium;bis(tris(3,5-ditert-butylphenyl)phosphanium)
CID 153412297
1-[1,1-bis(3,5-ditert-butylphenyl)prop-2-ynyl]-3,5-ditert-butylbenzene
CID 46849152

Frequently Asked Questions

What is the IUPAC name of [4-[2-(3,5-ditert-butylphenyl)ethynyl]-2,6-dimethylphenyl]azaniumylidynemolybdenum?
The IUPAC name of [4-[2-(3,5-ditert-butylphenyl)ethynyl]-2,6-dimethylphenyl]azaniumylidynemolybdenum (CID 20609333) is [4-[2-(3,5-ditert-butylphenyl)ethynyl]-2,6-dimethylphenyl]azaniumylidynemolybdenum.
What is the SMILES notation for [4-[2-(3,5-ditert-butylphenyl)ethynyl]-2,6-dimethylphenyl]azaniumylidynemolybdenum?
The canonical SMILES for [4-[2-(3,5-ditert-butylphenyl)ethynyl]-2,6-dimethylphenyl]azaniumylidynemolybdenum is Cc1cc(C#Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C)c1[N+]#[Mo].
What is the InChIKey of [4-[2-(3,5-ditert-butylphenyl)ethynyl]-2,6-dimethylphenyl]azaniumylidynemolybdenum?
The InChIKey is QMXWRILDXJTUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N.Mo/c1-16-11-18(12-17(2)22(16)25)9-10-19-13-20(23(3,4)5)15-21(14-19)24(6,7)8;/h11-15H,1-8H3;/q+1;.
What are the key properties of [4-[2-(3,5-ditert-butylphenyl)ethynyl]-2,6-dimethylphenyl]azaniumylidynemolybdenum?
[4-[2-(3,5-ditert-butylphenyl)ethynyl]-2,6-dimethylphenyl]azaniumylidynemolybdenum has a molecular weight of 427.44 g/mol, XLogP of 6.77, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3,5-ditert-butylphenyl)ethynyl]-2,6-dimethylphenyl]azaniumylidynemolybdenum is sourced from PubChem (CID 20609333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).