(2,6-dimethylphenyl)imino-(2-methyl-2-phenylpropylidene)tungsten;2,5-dimethyl-3H-pyrrole;1,10-phenanthroline;1,1,1-trifluoro-2-phenylpropan-2-ol

C45H47F3N4OW — CID 146746466

IUPAC(2,6-dimethylphenyl)imino-(2-methyl-2-phenylpropylidene)tungsten;2,5-dimethyl-3H-pyrrole;1,10-phenanthroline;1,1,1-trifluoro-2-phenylpropan-2-ol
SMILESCC(O)(c1ccccc1)C(F)(F)F.CC1=CCC(C)=N1.Cc1cccc(C)c1N=[W]=CC(C)(C)c1ccccc1.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C12H8N2.C10H12.C9H9F3O.C8H9N.C6H9N.W/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;1-10(2,3)9-7-5-4-6-8-9;1-8(13,9(10,11)12)7-5-3-2-4-6-7;1-6-4-3-5-7(2)8(6)9;1-5-3-4-6(2)7-5;/h1-8H;1,4-8H,2-3H3;2-6,13H,1H3;3-5H,1-2H3;3H,4H2,1-2H3;
InChIKeySUEDJISHSTXQII-UHFFFAOYSA-N
MW900.73 g/mol
LogP11.98
Rot. Bonds4

About (2,6-dimethylphenyl)imino-(2-methyl-2-phenylpropylidene)tungsten;2,5-dimethyl-3H-pyrrole;1,10-phenanthroline;1,1,1-trifluoro-2-phenylpropan-2-ol

(2,6-dimethylphenyl)imino-(2-methyl-2-phenylpropylidene)tungsten;2,5-dimethyl-3H-pyrrole;1,10-phenanthroline;1,1,1-trifluoro-2-phenylpropan-2-ol (PubChem CID 146746466) has the molecular formula C45H47F3N4OW and a molecular weight of 900.73 g/mol. Its IUPAC name is (2,6-dimethylphenyl)imino-(2-methyl-2-phenylpropylidene)tungsten;2,5-dimethyl-3H-pyrrole;1,10-phenanthroline;1,1,1-trifluoro-2-phenylpropan-2-ol.

Molecular Properties

Compound Name(2,6-dimethylphenyl)imino-(2-methyl-2-phenylpropylidene)tungsten;2,5-dimethyl-3H-pyrrole;1,10-phenanthroline;1,1,1-trifluoro-2-phenylpropan-2-ol
PubChem CID146746466
Molecular FormulaC45H47F3N4OW
Molecular Weight900.73 g/mol
Exact Mass900.32
IUPAC Name(2,6-dimethylphenyl)imino-(2-methyl-2-phenylpropylidene)tungsten;2,5-dimethyl-3H-pyrrole;1,10-phenanthroline;1,1,1-trifluoro-2-phenylpropan-2-ol
SMILESCC(O)(c1ccccc1)C(F)(F)F.CC1=CCC(C)=N1.Cc1cccc(C)c1N=[W]=CC(C)(C)c1ccccc1.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C12H8N2.C10H12.C9H9F3O.C8H9N.C6H9N.W/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;1-10(2,3)9-7-5-4-6-8-9;1-8(13,9(10,11)12)7-5-3-2-4-6-7;1-6-4-3-5-7(2)8(6)9;1-5-3-4-6(2)7-5;/h1-8H;1,4-8H,2-3H3;2-6,13H,1H3;3-5H,1-2H3;3H,4H2,1-2H3;
InChIKeySUEDJISHSTXQII-UHFFFAOYSA-N
XLogP11.98
TPSA70.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500900.73
LogP ≤ 511.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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2,5-Dimethylpyrrol-1-ide;[2,6-di(propan-2-yl)phenyl]imino-(2-methyl-2-phenylpropylidene)tungsten;1,10-phenanthroline;1,1,1-trifluoro-2-phenylpropan-2-ol
CID 148404740

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl)imino-(2-methyl-2-phenylpropylidene)tungsten;2,5-dimethyl-3H-pyrrole;1,10-phenanthroline;1,1,1-trifluoro-2-phenylpropan-2-ol?
The IUPAC name of (2,6-dimethylphenyl)imino-(2-methyl-2-phenylpropylidene)tungsten;2,5-dimethyl-3H-pyrrole;1,10-phenanthroline;1,1,1-trifluoro-2-phenylpropan-2-ol (CID 146746466) is (2,6-dimethylphenyl)imino-(2-methyl-2-phenylpropylidene)tungsten;2,5-dimethyl-3H-pyrrole;1,10-phenanthroline;1,1,1-trifluoro-2-phenylpropan-2-ol.
What is the SMILES notation for (2,6-dimethylphenyl)imino-(2-methyl-2-phenylpropylidene)tungsten;2,5-dimethyl-3H-pyrrole;1,10-phenanthroline;1,1,1-trifluoro-2-phenylpropan-2-ol?
The canonical SMILES for (2,6-dimethylphenyl)imino-(2-methyl-2-phenylpropylidene)tungsten;2,5-dimethyl-3H-pyrrole;1,10-phenanthroline;1,1,1-trifluoro-2-phenylpropan-2-ol is CC(O)(c1ccccc1)C(F)(F)F.CC1=CCC(C)=N1.Cc1cccc(C)c1N=[W]=CC(C)(C)c1ccccc1.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of (2,6-dimethylphenyl)imino-(2-methyl-2-phenylpropylidene)tungsten;2,5-dimethyl-3H-pyrrole;1,10-phenanthroline;1,1,1-trifluoro-2-phenylpropan-2-ol?
The InChIKey is SUEDJISHSTXQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2.C10H12.C9H9F3O.C8H9N.C6H9N.W/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;1-10(2,3)9-7-5-4-6-8-9;1-8(13,9(10,11)12)7-5-3-2-4-6-7;1-6-4-3-5-7(2)8(6)9;1-5-3-4-6(2)7-5;/h1-8H;1,4-8H,2-3H3;2-6,13H,1H3;3-5H,1-2H3;3H,4H2,1-2H3;.
What are the key properties of (2,6-dimethylphenyl)imino-(2-methyl-2-phenylpropylidene)tungsten;2,5-dimethyl-3H-pyrrole;1,10-phenanthroline;1,1,1-trifluoro-2-phenylpropan-2-ol?
(2,6-dimethylphenyl)imino-(2-methyl-2-phenylpropylidene)tungsten;2,5-dimethyl-3H-pyrrole;1,10-phenanthroline;1,1,1-trifluoro-2-phenylpropan-2-ol has a molecular weight of 900.73 g/mol, XLogP of 11.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl)imino-(2-methyl-2-phenylpropylidene)tungsten;2,5-dimethyl-3H-pyrrole;1,10-phenanthroline;1,1,1-trifluoro-2-phenylpropan-2-ol is sourced from PubChem (CID 146746466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).