2,6-bis[2,4,6-tri(propan-2-yl)phenyl]phenol;(2,6-dichlorophenyl)imino-(2,2-dimethylpropylidene)tungsten;2,5-dimethylpyrrol-1-ide

C53H71Cl2N2OW- — CID 138976129

IUPAC2,6-bis[2,4,6-tri(propan-2-yl)phenyl]phenol;(2,6-dichlorophenyl)imino-(2,2-dimethylpropylidene)tungsten;2,5-dimethylpyrrol-1-ide
SMILESCC(C)(C)C=[W]=Nc1c(Cl)cccc1Cl.CC(C)c1cc(C(C)C)c(-c2cccc(-c3c(C(C)C)cc(C(C)C)cc3C(C)C)c2O)c(C(C)C)c1.Cc1ccc(C)[n-]1
InChIInChI=1S/C36H50O.C6H3Cl2N.C6H8N.C5H10.W/c1-20(2)26-16-30(22(5)6)34(31(17-26)23(7)8)28-14-13-15-29(36(28)37)35-32(24(9)10)18-27(21(3)4)19-33(35)25(11)12;7-4-2-1-3-5(8)6(4)9;1-5-3-4-6(2)7-5;1-5(2,3)4;/h13-25,37H,1-12H3;1-3H;3-4H,1-2H3;1H,2-4H3;/q;;-1;;
InChIKeyAYPITLXLYNNGOP-UHFFFAOYSA-N
MW1006.91 g/mol
LogP17.47
Rot. Bonds9

About 2,6-bis[2,4,6-tri(propan-2-yl)phenyl]phenol;(2,6-dichlorophenyl)imino-(2,2-dimethylpropylidene)tungsten;2,5-dimethylpyrrol-1-ide

2,6-bis[2,4,6-tri(propan-2-yl)phenyl]phenol;(2,6-dichlorophenyl)imino-(2,2-dimethylpropylidene)tungsten;2,5-dimethylpyrrol-1-ide (PubChem CID 138976129) has the molecular formula C53H71Cl2N2OW- and a molecular weight of 1006.91 g/mol. Its IUPAC name is 2,6-bis[2,4,6-tri(propan-2-yl)phenyl]phenol;(2,6-dichlorophenyl)imino-(2,2-dimethylpropylidene)tungsten;2,5-dimethylpyrrol-1-ide.

Molecular Properties

Compound Name2,6-bis[2,4,6-tri(propan-2-yl)phenyl]phenol;(2,6-dichlorophenyl)imino-(2,2-dimethylpropylidene)tungsten;2,5-dimethylpyrrol-1-ide
PubChem CID138976129
Molecular FormulaC53H71Cl2N2OW-
Molecular Weight1006.91 g/mol
Exact Mass1005.45
IUPAC Name2,6-bis[2,4,6-tri(propan-2-yl)phenyl]phenol;(2,6-dichlorophenyl)imino-(2,2-dimethylpropylidene)tungsten;2,5-dimethylpyrrol-1-ide
SMILESCC(C)(C)C=[W]=Nc1c(Cl)cccc1Cl.CC(C)c1cc(C(C)C)c(-c2cccc(-c3c(C(C)C)cc(C(C)C)cc3C(C)C)c2O)c(C(C)C)c1.Cc1ccc(C)[n-]1
InChIInChI=1S/C36H50O.C6H3Cl2N.C6H8N.C5H10.W/c1-20(2)26-16-30(22(5)6)34(31(17-26)23(7)8)28-14-13-15-29(36(28)37)35-32(24(9)10)18-27(21(3)4)19-33(35)25(11)12;7-4-2-1-3-5(8)6(4)9;1-5-3-4-6(2)7-5;1-5(2,3)4;/h13-25,37H,1-12H3;1-3H;3-4H,1-2H3;1H,2-4H3;/q;;-1;;
InChIKeyAYPITLXLYNNGOP-UHFFFAOYSA-N
XLogP17.47
TPSA46.69 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001006.91
LogP ≤ 517.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2,6-bis[2,4,6-tri(propan-2-yl)phenyl]phenol;(2,6-dichlorophenyl)imino-(2,2-dimethylpropylidene)tungsten;2,5-dimethylpyrrol-1-ide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis[2,4,6-tri(propan-2-yl)phenyl]phenol;(2,6-dichlorophenyl)imino-(2,2-dimethylpropylidene)tungsten;2,5-dimethylpyrrol-1-ide?
The IUPAC name of 2,6-bis[2,4,6-tri(propan-2-yl)phenyl]phenol;(2,6-dichlorophenyl)imino-(2,2-dimethylpropylidene)tungsten;2,5-dimethylpyrrol-1-ide (CID 138976129) is 2,6-bis[2,4,6-tri(propan-2-yl)phenyl]phenol;(2,6-dichlorophenyl)imino-(2,2-dimethylpropylidene)tungsten;2,5-dimethylpyrrol-1-ide.
What is the SMILES notation for 2,6-bis[2,4,6-tri(propan-2-yl)phenyl]phenol;(2,6-dichlorophenyl)imino-(2,2-dimethylpropylidene)tungsten;2,5-dimethylpyrrol-1-ide?
The canonical SMILES for 2,6-bis[2,4,6-tri(propan-2-yl)phenyl]phenol;(2,6-dichlorophenyl)imino-(2,2-dimethylpropylidene)tungsten;2,5-dimethylpyrrol-1-ide is CC(C)(C)C=[W]=Nc1c(Cl)cccc1Cl.CC(C)c1cc(C(C)C)c(-c2cccc(-c3c(C(C)C)cc(C(C)C)cc3C(C)C)c2O)c(C(C)C)c1.Cc1ccc(C)[n-]1.
What is the InChIKey of 2,6-bis[2,4,6-tri(propan-2-yl)phenyl]phenol;(2,6-dichlorophenyl)imino-(2,2-dimethylpropylidene)tungsten;2,5-dimethylpyrrol-1-ide?
The InChIKey is AYPITLXLYNNGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50O.C6H3Cl2N.C6H8N.C5H10.W/c1-20(2)26-16-30(22(5)6)34(31(17-26)23(7)8)28-14-13-15-29(36(28)37)35-32(24(9)10)18-27(21(3)4)19-33(35)25(11)12;7-4-2-1-3-5(8)6(4)9;1-5-3-4-6(2)7-5;1-5(2,3)4;/h13-25,37H,1-12H3;1-3H;3-4H,1-2H3;1H,2-4H3;/q;;-1;;.
What are the key properties of 2,6-bis[2,4,6-tri(propan-2-yl)phenyl]phenol;(2,6-dichlorophenyl)imino-(2,2-dimethylpropylidene)tungsten;2,5-dimethylpyrrol-1-ide?
2,6-bis[2,4,6-tri(propan-2-yl)phenyl]phenol;(2,6-dichlorophenyl)imino-(2,2-dimethylpropylidene)tungsten;2,5-dimethylpyrrol-1-ide has a molecular weight of 1006.91 g/mol, XLogP of 17.47, 9 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-tri(propan-2-yl)phenyl]phenol;(2,6-dichlorophenyl)imino-(2,2-dimethylpropylidene)tungsten;2,5-dimethylpyrrol-1-ide is sourced from PubChem (CID 138976129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).