acetonitrile;2,4-ditert-butyl-6-[5-tert-butyl-2-[4-tert-butyl-2-(3,5-ditert-butyl-2-oxidophenyl)azanidylphenyl]phenyl]azanidylphenolate;3,5-dimethylpyridine;molybdenum;oxygen(2-)

C57H76MoN4O3-6 — CID 139136895

IUPACacetonitrile;2,4-ditert-butyl-6-[5-tert-butyl-2-[4-tert-butyl-2-(3,5-ditert-butyl-2-oxidophenyl)azanidylphenyl]phenyl]azanidylphenolate;3,5-dimethylpyridine;molybdenum;oxygen(2-)
SMILESCC#N.CC(C)(C)c1ccc(-c2ccc(C(C)(C)C)cc2[N-]c2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c([N-]c2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c1.Cc1cncc(C)c1.[Mo].[O-2]
InChIInChI=1S/C48H66N2O2.C7H9N.C2H3N.Mo.O/c1-43(2,3)29-19-21-33(37(25-29)49-39-27-31(45(7,8)9)23-35(41(39)51)47(13,14)15)34-22-20-30(44(4,5)6)26-38(34)50-40-28-32(46(10,11)12)24-36(42(40)52)48(16,17)18;1-6-3-7(2)5-8-4-6;1-2-3;;/h19-28,51-52H,1-18H3;3-5H,1-2H3;1H3;;/q-2;;;;-2/p-2
InChIKeyRKJAUVIWXGJPGR-UHFFFAOYSA-L
MW961.20 g/mol
LogP16.07
Rot. Bonds5

About acetonitrile;2,4-ditert-butyl-6-[5-tert-butyl-2-[4-tert-butyl-2-(3,5-ditert-butyl-2-oxidophenyl)azanidylphenyl]phenyl]azanidylphenolate;3,5-dimethylpyridine;molybdenum;oxygen(2-)

acetonitrile;2,4-ditert-butyl-6-[5-tert-butyl-2-[4-tert-butyl-2-(3,5-ditert-butyl-2-oxidophenyl)azanidylphenyl]phenyl]azanidylphenolate;3,5-dimethylpyridine;molybdenum;oxygen(2-) (PubChem CID 139136895) has the molecular formula C57H76MoN4O3-6 and a molecular weight of 961.20 g/mol. Its IUPAC name is acetonitrile;2,4-ditert-butyl-6-[5-tert-butyl-2-[4-tert-butyl-2-(3,5-ditert-butyl-2-oxidophenyl)azanidylphenyl]phenyl]azanidylphenolate;3,5-dimethylpyridine;molybdenum;oxygen(2-).

Molecular Properties

Compound Nameacetonitrile;2,4-ditert-butyl-6-[5-tert-butyl-2-[4-tert-butyl-2-(3,5-ditert-butyl-2-oxidophenyl)azanidylphenyl]phenyl]azanidylphenolate;3,5-dimethylpyridine;molybdenum;oxygen(2-)
PubChem CID139136895
Molecular FormulaC57H76MoN4O3-6
Molecular Weight961.20 g/mol
Exact Mass962.50
IUPAC Nameacetonitrile;2,4-ditert-butyl-6-[5-tert-butyl-2-[4-tert-butyl-2-(3,5-ditert-butyl-2-oxidophenyl)azanidylphenyl]phenyl]azanidylphenolate;3,5-dimethylpyridine;molybdenum;oxygen(2-)
SMILESCC#N.CC(C)(C)c1ccc(-c2ccc(C(C)(C)C)cc2[N-]c2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c([N-]c2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c1.Cc1cncc(C)c1.[Mo].[O-2]
InChIInChI=1S/C48H66N2O2.C7H9N.C2H3N.Mo.O/c1-43(2,3)29-19-21-33(37(25-29)49-39-27-31(45(7,8)9)23-35(41(39)51)47(13,14)15)34-22-20-30(44(4,5)6)26-38(34)50-40-28-32(46(10,11)12)24-36(42(40)52)48(16,17)18;1-6-3-7(2)5-8-4-6;1-2-3;;/h19-28,51-52H,1-18H3;3-5H,1-2H3;1H3;;/q-2;;;;-2/p-2
InChIKeyRKJAUVIWXGJPGR-UHFFFAOYSA-L
XLogP16.07
TPSA139.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500961.20
LogP ≤ 516.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze acetonitrile;2,4-ditert-butyl-6-[5-tert-butyl-2-[4-tert-butyl-2-(3,5-ditert-butyl-2-oxidophenyl)azanidylphenyl]phenyl]azanidylphenolate;3,5-dimethylpyridine;molybdenum;oxygen(2-) with MolForge

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Related Compounds

4-Tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;2,4-ditert-butyl-6-[2-(trifluoromethyl)phenyl]azanidylphenolate;palladium(2+)
CID 139151492
Benzene;4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;2,4-ditert-butyl-6-[2,6-di(propan-2-yl)phenyl]azanidylphenolate;nickel(2+)
CID 139047678
2,4-Ditert-butyl-6-phenylazanidylphenolate;palladium(2+);2-pyridin-2-ylpyridine
CID 139133128
2,4-Ditert-butyl-6-phenylazanidylphenolate;platinum(2+);2-pyridin-2-ylpyridine
CID 139133130
Cobalt(2+);bis(2,4-ditert-butyl-6-(quinolin-8-yliminomethyl)phenolate)
CID 139163130
Dicopper;bis(2,4-ditert-butyl-6-[(2,6-dimethylphenyl)iminomethyl]phenolate);bis(pyridin-2-ylmethanolate);toluene
CID 139173125
2,4-ditert-butyl-6-[[2-[(S)-methoxy(pyridin-2-yl)methyl]azanidylphenyl]methylideneamino]phenolate;nickel(2+)
CID 139173502
copper 2,4-ditert-butyl-6-[[2-[(S)-methoxy(pyridin-2-yl)methyl]azanidylphenyl]methylideneamino]phenolate
CID 139173504
2,4-ditert-butyl-6-[[2-[(R)-methoxy(pyridin-2-yl)methyl]azanidylphenyl]methylideneamino]phenolate;nickel(2+)
CID 139173505
(Clip)Os(py)2
CID 168343263
11-Quinolin-8-yloxy-10,12-dioxa-3-aza-11-aluminatetracyclo[11.8.0.04,9.015,20]henicosa-1(21),2,4,6,8,13,15,17,19-nonaene
CID 22085047
(2-Methylquinolin-8-yl)oxy-(7-methylquinolin-8-yl)oxy-(4-phenylphenoxy)alumane
CID 58820644

Frequently Asked Questions

What is the IUPAC name of acetonitrile;2,4-ditert-butyl-6-[5-tert-butyl-2-[4-tert-butyl-2-(3,5-ditert-butyl-2-oxidophenyl)azanidylphenyl]phenyl]azanidylphenolate;3,5-dimethylpyridine;molybdenum;oxygen(2-)?
The IUPAC name of acetonitrile;2,4-ditert-butyl-6-[5-tert-butyl-2-[4-tert-butyl-2-(3,5-ditert-butyl-2-oxidophenyl)azanidylphenyl]phenyl]azanidylphenolate;3,5-dimethylpyridine;molybdenum;oxygen(2-) (CID 139136895) is acetonitrile;2,4-ditert-butyl-6-[5-tert-butyl-2-[4-tert-butyl-2-(3,5-ditert-butyl-2-oxidophenyl)azanidylphenyl]phenyl]azanidylphenolate;3,5-dimethylpyridine;molybdenum;oxygen(2-).
What is the SMILES notation for acetonitrile;2,4-ditert-butyl-6-[5-tert-butyl-2-[4-tert-butyl-2-(3,5-ditert-butyl-2-oxidophenyl)azanidylphenyl]phenyl]azanidylphenolate;3,5-dimethylpyridine;molybdenum;oxygen(2-)?
The canonical SMILES for acetonitrile;2,4-ditert-butyl-6-[5-tert-butyl-2-[4-tert-butyl-2-(3,5-ditert-butyl-2-oxidophenyl)azanidylphenyl]phenyl]azanidylphenolate;3,5-dimethylpyridine;molybdenum;oxygen(2-) is CC#N.CC(C)(C)c1ccc(-c2ccc(C(C)(C)C)cc2[N-]c2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c([N-]c2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c1.Cc1cncc(C)c1.[Mo].[O-2].
What is the InChIKey of acetonitrile;2,4-ditert-butyl-6-[5-tert-butyl-2-[4-tert-butyl-2-(3,5-ditert-butyl-2-oxidophenyl)azanidylphenyl]phenyl]azanidylphenolate;3,5-dimethylpyridine;molybdenum;oxygen(2-)?
The InChIKey is RKJAUVIWXGJPGR-UHFFFAOYSA-L. The full InChI is InChI=1S/C48H66N2O2.C7H9N.C2H3N.Mo.O/c1-43(2,3)29-19-21-33(37(25-29)49-39-27-31(45(7,8)9)23-35(41(39)51)47(13,14)15)34-22-20-30(44(4,5)6)26-38(34)50-40-28-32(46(10,11)12)24-36(42(40)52)48(16,17)18;1-6-3-7(2)5-8-4-6;1-2-3;;/h19-28,51-52H,1-18H3;3-5H,1-2H3;1H3;;/q-2;;;;-2/p-2.
What are the key properties of acetonitrile;2,4-ditert-butyl-6-[5-tert-butyl-2-[4-tert-butyl-2-(3,5-ditert-butyl-2-oxidophenyl)azanidylphenyl]phenyl]azanidylphenolate;3,5-dimethylpyridine;molybdenum;oxygen(2-)?
acetonitrile;2,4-ditert-butyl-6-[5-tert-butyl-2-[4-tert-butyl-2-(3,5-ditert-butyl-2-oxidophenyl)azanidylphenyl]phenyl]azanidylphenolate;3,5-dimethylpyridine;molybdenum;oxygen(2-) has a molecular weight of 961.20 g/mol, XLogP of 16.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;2,4-ditert-butyl-6-[5-tert-butyl-2-[4-tert-butyl-2-(3,5-ditert-butyl-2-oxidophenyl)azanidylphenyl]phenyl]azanidylphenolate;3,5-dimethylpyridine;molybdenum;oxygen(2-) is sourced from PubChem (CID 139136895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).