2,6-bis(2,4,6-trimethylphenyl)phenol;2,5-dimethylpyrrol-1-ide;(2-methyl-2-phenylpropylidene)-(2,3,4,5,6-pentafluorophenyl)iminomolybdenum

C46H46F5MoN2O- — CID 134951492

IUPAC2,6-bis(2,4,6-trimethylphenyl)phenol;2,5-dimethylpyrrol-1-ide;(2-methyl-2-phenylpropylidene)-(2,3,4,5,6-pentafluorophenyl)iminomolybdenum
SMILESCC(C)(C=[Mo]=Nc1c(F)c(F)c(F)c(F)c1F)c1ccccc1.Cc1cc(C)c(-c2cccc(-c3c(C)cc(C)cc3C)c2O)c(C)c1.Cc1ccc(C)[n-]1
InChIInChI=1S/C24H26O.C10H12.C6F5N.C6H8N.Mo/c1-14-10-16(3)22(17(4)11-14)20-8-7-9-21(24(20)25)23-18(5)12-15(2)13-19(23)6;1-10(2,3)9-7-5-4-6-8-9;7-1-2(8)4(10)6(12)5(11)3(1)9;1-5-3-4-6(2)7-5;/h7-13,25H,1-6H3;1,4-8H,2-3H3;;3-4H,1-2H3;/q;;;-1;
InChIKeyWVJDOFZUINSQEI-UHFFFAOYSA-N
MW833.82 g/mol
LogP12.90
Rot. Bonds5

About 2,6-bis(2,4,6-trimethylphenyl)phenol;2,5-dimethylpyrrol-1-ide;(2-methyl-2-phenylpropylidene)-(2,3,4,5,6-pentafluorophenyl)iminomolybdenum

2,6-bis(2,4,6-trimethylphenyl)phenol;2,5-dimethylpyrrol-1-ide;(2-methyl-2-phenylpropylidene)-(2,3,4,5,6-pentafluorophenyl)iminomolybdenum (PubChem CID 134951492) has the molecular formula C46H46F5MoN2O- and a molecular weight of 833.82 g/mol. Its IUPAC name is 2,6-bis(2,4,6-trimethylphenyl)phenol;2,5-dimethylpyrrol-1-ide;(2-methyl-2-phenylpropylidene)-(2,3,4,5,6-pentafluorophenyl)iminomolybdenum.

Molecular Properties

Compound Name2,6-bis(2,4,6-trimethylphenyl)phenol;2,5-dimethylpyrrol-1-ide;(2-methyl-2-phenylpropylidene)-(2,3,4,5,6-pentafluorophenyl)iminomolybdenum
PubChem CID134951492
Molecular FormulaC46H46F5MoN2O-
Molecular Weight833.82 g/mol
Exact Mass835.26
IUPAC Name2,6-bis(2,4,6-trimethylphenyl)phenol;2,5-dimethylpyrrol-1-ide;(2-methyl-2-phenylpropylidene)-(2,3,4,5,6-pentafluorophenyl)iminomolybdenum
SMILESCC(C)(C=[Mo]=Nc1c(F)c(F)c(F)c(F)c1F)c1ccccc1.Cc1cc(C)c(-c2cccc(-c3c(C)cc(C)cc3C)c2O)c(C)c1.Cc1ccc(C)[n-]1
InChIInChI=1S/C24H26O.C10H12.C6F5N.C6H8N.Mo/c1-14-10-16(3)22(17(4)11-14)20-8-7-9-21(24(20)25)23-18(5)12-15(2)13-19(23)6;1-10(2,3)9-7-5-4-6-8-9;7-1-2(8)4(10)6(12)5(11)3(1)9;1-5-3-4-6(2)7-5;/h7-13,25H,1-6H3;1,4-8H,2-3H3;;3-4H,1-2H3;/q;;;-1;
InChIKeyWVJDOFZUINSQEI-UHFFFAOYSA-N
XLogP12.90
TPSA46.69 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.82
LogP ≤ 512.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis(2,4,6-trimethylphenyl)phenol;2,5-dimethylpyrrol-1-ide;(2-methyl-2-phenylpropylidene)-(2,3,4,5,6-pentafluorophenyl)iminomolybdenum?
The IUPAC name of 2,6-bis(2,4,6-trimethylphenyl)phenol;2,5-dimethylpyrrol-1-ide;(2-methyl-2-phenylpropylidene)-(2,3,4,5,6-pentafluorophenyl)iminomolybdenum (CID 134951492) is 2,6-bis(2,4,6-trimethylphenyl)phenol;2,5-dimethylpyrrol-1-ide;(2-methyl-2-phenylpropylidene)-(2,3,4,5,6-pentafluorophenyl)iminomolybdenum.
What is the SMILES notation for 2,6-bis(2,4,6-trimethylphenyl)phenol;2,5-dimethylpyrrol-1-ide;(2-methyl-2-phenylpropylidene)-(2,3,4,5,6-pentafluorophenyl)iminomolybdenum?
The canonical SMILES for 2,6-bis(2,4,6-trimethylphenyl)phenol;2,5-dimethylpyrrol-1-ide;(2-methyl-2-phenylpropylidene)-(2,3,4,5,6-pentafluorophenyl)iminomolybdenum is CC(C)(C=[Mo]=Nc1c(F)c(F)c(F)c(F)c1F)c1ccccc1.Cc1cc(C)c(-c2cccc(-c3c(C)cc(C)cc3C)c2O)c(C)c1.Cc1ccc(C)[n-]1.
What is the InChIKey of 2,6-bis(2,4,6-trimethylphenyl)phenol;2,5-dimethylpyrrol-1-ide;(2-methyl-2-phenylpropylidene)-(2,3,4,5,6-pentafluorophenyl)iminomolybdenum?
The InChIKey is WVJDOFZUINSQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O.C10H12.C6F5N.C6H8N.Mo/c1-14-10-16(3)22(17(4)11-14)20-8-7-9-21(24(20)25)23-18(5)12-15(2)13-19(23)6;1-10(2,3)9-7-5-4-6-8-9;7-1-2(8)4(10)6(12)5(11)3(1)9;1-5-3-4-6(2)7-5;/h7-13,25H,1-6H3;1,4-8H,2-3H3;;3-4H,1-2H3;/q;;;-1;.
What are the key properties of 2,6-bis(2,4,6-trimethylphenyl)phenol;2,5-dimethylpyrrol-1-ide;(2-methyl-2-phenylpropylidene)-(2,3,4,5,6-pentafluorophenyl)iminomolybdenum?
2,6-bis(2,4,6-trimethylphenyl)phenol;2,5-dimethylpyrrol-1-ide;(2-methyl-2-phenylpropylidene)-(2,3,4,5,6-pentafluorophenyl)iminomolybdenum has a molecular weight of 833.82 g/mol, XLogP of 12.90, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(2,4,6-trimethylphenyl)phenol;2,5-dimethylpyrrol-1-ide;(2-methyl-2-phenylpropylidene)-(2,3,4,5,6-pentafluorophenyl)iminomolybdenum is sourced from PubChem (CID 134951492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).