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

C56H66F5MoN2O- — CID 137327208

IUPAC2,6-bis(3,5-ditert-butylphenyl)phenol;2,5-dimethylpyrrol-1-ide;(2-methyl-2-phenylpropylidene)-(2,3,4,5,6-pentafluorophenyl)iminomolybdenum
SMILESCC(C)(C)c1cc(-c2cccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2O)cc(C(C)(C)C)c1.CC(C)(C=[Mo]=Nc1c(F)c(F)c(F)c(F)c1F)c1ccccc1.Cc1ccc(C)[n-]1
InChIInChI=1S/C34H46O.C10H12.C6F5N.C6H8N.Mo/c1-31(2,3)24-16-22(17-25(20-24)32(4,5)6)28-14-13-15-29(30(28)35)23-18-26(33(7,8)9)21-27(19-23)34(10,11)12;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;/h13-21,35H,1-12H3;1,4-8H,2-3H3;;3-4H,1-2H3;/q;;;-1;
InChIKeyNKJWMZLACIOHHX-UHFFFAOYSA-N
MW974.09 g/mol
LogP16.24
Rot. Bonds5

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

2,6-bis(3,5-ditert-butylphenyl)phenol;2,5-dimethylpyrrol-1-ide;(2-methyl-2-phenylpropylidene)-(2,3,4,5,6-pentafluorophenyl)iminomolybdenum (PubChem CID 137327208) has the molecular formula C56H66F5MoN2O- and a molecular weight of 974.09 g/mol. Its IUPAC name is 2,6-bis(3,5-ditert-butylphenyl)phenol;2,5-dimethylpyrrol-1-ide;(2-methyl-2-phenylpropylidene)-(2,3,4,5,6-pentafluorophenyl)iminomolybdenum.

Molecular Properties

Compound Name2,6-bis(3,5-ditert-butylphenyl)phenol;2,5-dimethylpyrrol-1-ide;(2-methyl-2-phenylpropylidene)-(2,3,4,5,6-pentafluorophenyl)iminomolybdenum
PubChem CID137327208
Molecular FormulaC56H66F5MoN2O-
Molecular Weight974.09 g/mol
Exact Mass975.42
IUPAC Name2,6-bis(3,5-ditert-butylphenyl)phenol;2,5-dimethylpyrrol-1-ide;(2-methyl-2-phenylpropylidene)-(2,3,4,5,6-pentafluorophenyl)iminomolybdenum
SMILESCC(C)(C)c1cc(-c2cccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2O)cc(C(C)(C)C)c1.CC(C)(C=[Mo]=Nc1c(F)c(F)c(F)c(F)c1F)c1ccccc1.Cc1ccc(C)[n-]1
InChIInChI=1S/C34H46O.C10H12.C6F5N.C6H8N.Mo/c1-31(2,3)24-16-22(17-25(20-24)32(4,5)6)28-14-13-15-29(30(28)35)23-18-26(33(7,8)9)21-27(19-23)34(10,11)12;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;/h13-21,35H,1-12H3;1,4-8H,2-3H3;;3-4H,1-2H3;/q;;;-1;
InChIKeyNKJWMZLACIOHHX-UHFFFAOYSA-N
XLogP16.24
TPSA46.69 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500974.09
LogP ≤ 516.24
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(3,5-ditert-butylphenyl)phenol;2,5-dimethylpyrrol-1-ide;(2-methyl-2-phenylpropylidene)-(2,3,4,5,6-pentafluorophenyl)iminomolybdenum?
The IUPAC name of 2,6-bis(3,5-ditert-butylphenyl)phenol;2,5-dimethylpyrrol-1-ide;(2-methyl-2-phenylpropylidene)-(2,3,4,5,6-pentafluorophenyl)iminomolybdenum (CID 137327208) is 2,6-bis(3,5-ditert-butylphenyl)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(3,5-ditert-butylphenyl)phenol;2,5-dimethylpyrrol-1-ide;(2-methyl-2-phenylpropylidene)-(2,3,4,5,6-pentafluorophenyl)iminomolybdenum?
The canonical SMILES for 2,6-bis(3,5-ditert-butylphenyl)phenol;2,5-dimethylpyrrol-1-ide;(2-methyl-2-phenylpropylidene)-(2,3,4,5,6-pentafluorophenyl)iminomolybdenum is CC(C)(C)c1cc(-c2cccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2O)cc(C(C)(C)C)c1.CC(C)(C=[Mo]=Nc1c(F)c(F)c(F)c(F)c1F)c1ccccc1.Cc1ccc(C)[n-]1.
What is the InChIKey of 2,6-bis(3,5-ditert-butylphenyl)phenol;2,5-dimethylpyrrol-1-ide;(2-methyl-2-phenylpropylidene)-(2,3,4,5,6-pentafluorophenyl)iminomolybdenum?
The InChIKey is NKJWMZLACIOHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46O.C10H12.C6F5N.C6H8N.Mo/c1-31(2,3)24-16-22(17-25(20-24)32(4,5)6)28-14-13-15-29(30(28)35)23-18-26(33(7,8)9)21-27(19-23)34(10,11)12;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;/h13-21,35H,1-12H3;1,4-8H,2-3H3;;3-4H,1-2H3;/q;;;-1;.
What are the key properties of 2,6-bis(3,5-ditert-butylphenyl)phenol;2,5-dimethylpyrrol-1-ide;(2-methyl-2-phenylpropylidene)-(2,3,4,5,6-pentafluorophenyl)iminomolybdenum?
2,6-bis(3,5-ditert-butylphenyl)phenol;2,5-dimethylpyrrol-1-ide;(2-methyl-2-phenylpropylidene)-(2,3,4,5,6-pentafluorophenyl)iminomolybdenum has a molecular weight of 974.09 g/mol, XLogP of 16.24, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(3,5-ditert-butylphenyl)phenol;2,5-dimethylpyrrol-1-ide;(2-methyl-2-phenylpropylidene)-(2,3,4,5,6-pentafluorophenyl)iminomolybdenum is sourced from PubChem (CID 137327208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).