2,6-bis(2,4,6-trimethylphenyl)phenol;tert-butylimino(2,2-dimethylpropylidene)tungsten;pyrrol-1-ide

C37H49N2OW- — CID 134953192

IUPAC2,6-bis(2,4,6-trimethylphenyl)phenol;tert-butylimino(2,2-dimethylpropylidene)tungsten;pyrrol-1-ide
SMILESCC(C)(C)C=[W]=NC(C)(C)C.Cc1cc(C)c(-c2cccc(-c3c(C)cc(C)cc3C)c2O)c(C)c1.c1cc[n-]c1
InChIInChI=1S/C24H26O.C5H10.C4H4N.C4H9N.W/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;1-5(2,3)4;1-2-4-5-3-1;1-4(2,3)5;/h7-13,25H,1-6H3;1H,2-4H3;1-4H;1-3H3;/q;;-1;;
InChIKeyBNWJBBTXIAVPBA-UHFFFAOYSA-N
MW721.65 g/mol
LogP10.12
Rot. Bonds2

About 2,6-bis(2,4,6-trimethylphenyl)phenol;tert-butylimino(2,2-dimethylpropylidene)tungsten;pyrrol-1-ide

2,6-bis(2,4,6-trimethylphenyl)phenol;tert-butylimino(2,2-dimethylpropylidene)tungsten;pyrrol-1-ide (PubChem CID 134953192) has the molecular formula C37H49N2OW- and a molecular weight of 721.65 g/mol. Its IUPAC name is 2,6-bis(2,4,6-trimethylphenyl)phenol;tert-butylimino(2,2-dimethylpropylidene)tungsten;pyrrol-1-ide.

Molecular Properties

Compound Name2,6-bis(2,4,6-trimethylphenyl)phenol;tert-butylimino(2,2-dimethylpropylidene)tungsten;pyrrol-1-ide
PubChem CID134953192
Molecular FormulaC37H49N2OW-
Molecular Weight721.65 g/mol
Exact Mass721.34
IUPAC Name2,6-bis(2,4,6-trimethylphenyl)phenol;tert-butylimino(2,2-dimethylpropylidene)tungsten;pyrrol-1-ide
SMILESCC(C)(C)C=[W]=NC(C)(C)C.Cc1cc(C)c(-c2cccc(-c3c(C)cc(C)cc3C)c2O)c(C)c1.c1cc[n-]c1
InChIInChI=1S/C24H26O.C5H10.C4H4N.C4H9N.W/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;1-5(2,3)4;1-2-4-5-3-1;1-4(2,3)5;/h7-13,25H,1-6H3;1H,2-4H3;1-4H;1-3H3;/q;;-1;;
InChIKeyBNWJBBTXIAVPBA-UHFFFAOYSA-N
XLogP10.12
TPSA46.69 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.65
LogP ≤ 510.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis(2,4,6-trimethylphenyl)phenol;tert-butylimino(2,2-dimethylpropylidene)tungsten;pyrrol-1-ide?
The IUPAC name of 2,6-bis(2,4,6-trimethylphenyl)phenol;tert-butylimino(2,2-dimethylpropylidene)tungsten;pyrrol-1-ide (CID 134953192) is 2,6-bis(2,4,6-trimethylphenyl)phenol;tert-butylimino(2,2-dimethylpropylidene)tungsten;pyrrol-1-ide.
What is the SMILES notation for 2,6-bis(2,4,6-trimethylphenyl)phenol;tert-butylimino(2,2-dimethylpropylidene)tungsten;pyrrol-1-ide?
The canonical SMILES for 2,6-bis(2,4,6-trimethylphenyl)phenol;tert-butylimino(2,2-dimethylpropylidene)tungsten;pyrrol-1-ide is CC(C)(C)C=[W]=NC(C)(C)C.Cc1cc(C)c(-c2cccc(-c3c(C)cc(C)cc3C)c2O)c(C)c1.c1cc[n-]c1.
What is the InChIKey of 2,6-bis(2,4,6-trimethylphenyl)phenol;tert-butylimino(2,2-dimethylpropylidene)tungsten;pyrrol-1-ide?
The InChIKey is BNWJBBTXIAVPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O.C5H10.C4H4N.C4H9N.W/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;1-5(2,3)4;1-2-4-5-3-1;1-4(2,3)5;/h7-13,25H,1-6H3;1H,2-4H3;1-4H;1-3H3;/q;;-1;;.
What are the key properties of 2,6-bis(2,4,6-trimethylphenyl)phenol;tert-butylimino(2,2-dimethylpropylidene)tungsten;pyrrol-1-ide?
2,6-bis(2,4,6-trimethylphenyl)phenol;tert-butylimino(2,2-dimethylpropylidene)tungsten;pyrrol-1-ide has a molecular weight of 721.65 g/mol, XLogP of 10.12, 2 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;tert-butylimino(2,2-dimethylpropylidene)tungsten;pyrrol-1-ide is sourced from PubChem (CID 134953192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).