4-bromo-2,6-ditert-butylphenol;bis((2,6-dichlorophenyl)imino-(2,2-dimethylpropylidene)tungsten);bis(pyrrol-1-ide);2,4,6-tritert-butylphenol

C62H85BrCl4N4O2W2-2 — CID 162194099

IUPAC4-bromo-2,6-ditert-butylphenol;bis((2,6-dichlorophenyl)imino-(2,2-dimethylpropylidene)tungsten);bis(pyrrol-1-ide);2,4,6-tritert-butylphenol
SMILESCC(C)(C)C=[W]=Nc1c(Cl)cccc1Cl.CC(C)(C)C=[W]=Nc1c(Cl)cccc1Cl.CC(C)(C)c1cc(Br)cc(C(C)(C)C)c1O.CC(C)(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.c1cc[n-]c1.c1cc[n-]c1
InChIInChI=1S/C18H30O.C14H21BrO.2C6H3Cl2N.2C5H10.2C4H4N.2W/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9;1-13(2,3)10-7-9(15)8-11(12(10)16)14(4,5)6;2*7-4-2-1-3-5(8)6(4)9;2*1-5(2,3)4;2*1-2-4-5-3-1;;/h10-11,19H,1-9H3;7-8,16H,1-6H3;2*1-3H;2*1H,2-4H3;2*1-4H;;/q;;;;;;2*-1;;
InChIKeyDPOXMNAOYOXTDQ-UHFFFAOYSA-N
MW1507.78 g/mol
LogP20.80
Rot. Bonds2

About 4-bromo-2,6-ditert-butylphenol;bis((2,6-dichlorophenyl)imino-(2,2-dimethylpropylidene)tungsten);bis(pyrrol-1-ide);2,4,6-tritert-butylphenol

4-bromo-2,6-ditert-butylphenol;bis((2,6-dichlorophenyl)imino-(2,2-dimethylpropylidene)tungsten);bis(pyrrol-1-ide);2,4,6-tritert-butylphenol (PubChem CID 162194099) has the molecular formula C62H85BrCl4N4O2W2-2 and a molecular weight of 1507.78 g/mol. Its IUPAC name is 4-bromo-2,6-ditert-butylphenol;bis((2,6-dichlorophenyl)imino-(2,2-dimethylpropylidene)tungsten);bis(pyrrol-1-ide);2,4,6-tritert-butylphenol.

Molecular Properties

Compound Name4-bromo-2,6-ditert-butylphenol;bis((2,6-dichlorophenyl)imino-(2,2-dimethylpropylidene)tungsten);bis(pyrrol-1-ide);2,4,6-tritert-butylphenol
PubChem CID162194099
Molecular FormulaC62H85BrCl4N4O2W2-2
Molecular Weight1507.78 g/mol
Exact Mass1504.36
IUPAC Name4-bromo-2,6-ditert-butylphenol;bis((2,6-dichlorophenyl)imino-(2,2-dimethylpropylidene)tungsten);bis(pyrrol-1-ide);2,4,6-tritert-butylphenol
SMILESCC(C)(C)C=[W]=Nc1c(Cl)cccc1Cl.CC(C)(C)C=[W]=Nc1c(Cl)cccc1Cl.CC(C)(C)c1cc(Br)cc(C(C)(C)C)c1O.CC(C)(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.c1cc[n-]c1.c1cc[n-]c1
InChIInChI=1S/C18H30O.C14H21BrO.2C6H3Cl2N.2C5H10.2C4H4N.2W/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9;1-13(2,3)10-7-9(15)8-11(12(10)16)14(4,5)6;2*7-4-2-1-3-5(8)6(4)9;2*1-5(2,3)4;2*1-2-4-5-3-1;;/h10-11,19H,1-9H3;7-8,16H,1-6H3;2*1-3H;2*1H,2-4H3;2*1-4H;;/q;;;;;;2*-1;;
InChIKeyDPOXMNAOYOXTDQ-UHFFFAOYSA-N
XLogP20.80
TPSA93.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001507.78
LogP ≤ 520.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-2,6-ditert-butylphenol;2,6-ditert-butyl-4-methoxyphenol;2,6-ditert-butyl-4-methylphenol;tris((2,6-dichlorophenyl)imino-(2,2-dimethylpropylidene)tungsten);tetrakis(2,2-dimethylpropylidene-[2,6-di(propan-2-yl)phenyl]iminomolybdenum);2,5-dimethylpyrrol-1-ide;bis(2,6-diphenylphenol);hydroxy(triphenyl)silane;hexakis(pyrrol-1-ide);2,4,6-tritert-butylphenol
CID 159246897
4-bromo-2-(4-bromophenyl)-6-(4-methylphenyl)-3,5-diphenylphenol;bis(2,6-ditert-butylphenol);tris((2,6-dichlorophenyl)imino-(2,2-dimethylpropylidene)tungsten);(2,6-dimethylphenyl)imino-(2-methyl-2-phenylpropylidene)molybdenum;2,2-dimethylpropylidene-[2,6-di(propan-2-yl)phenyl]iminomolybdenum;tris(2,5-dimethylpyrrol-1-ide);4-fluoro-2,6-diphenylphenol;bis(pyrrol-1-ide);tris(4-methylphenyl)methanol
CID 157128021
bis(2-tert-butyl-6-phenylphenol);2,6-dibromo-4-fluorophenol;bis((2,6-dichlorophenyl)imino-(2,2-dimethylpropylidene)tungsten);2,2-dimethylpropylidene-[2,6-di(propan-2-yl)phenyl]iminotungsten;tetrakis(2,5-dimethylpyrrol-1-ide);2,6-diphenylbenzenethiolate;[2,6-di(propan-2-yl)phenyl]imino-(2-methyl-2-phenylpropylidene)molybdenum
CID 158750489
3-bromo-1-(3-bromo-2-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-ol;tris((2,6-dichlorophenyl)imino-(2,2-dimethylpropylidene)tungsten);tris(2,2-dimethylpropylidene-[2,6-di(propan-2-yl)phenyl]iminomolybdenum);2,2-dimethylpropylidene-[2,6-di(propan-2-yl)phenyl]iminotungsten;pentakis(2,5-dimethylpyrrol-1-ide);pentakis(hydroxy(triphenyl)silane);bis(pyrrol-1-ide);triphenylmethanol
CID 158079685
1-adamantylimino-(2-methyl-2-phenylpropylidene)molybdenum;4-bromo-2,6-diphenylphenol;bis((2,6-dichlorophenyl)imino-(2,2-dimethylpropylidene)tungsten);tris(2,5-dimethylpyrrol-1-ide);[2,6-di(propan-2-yl)phenyl]imino-(2-methyl-2-phenylpropylidene)tungsten;4-fluoro-2,6-bis(2,4,6-trimethylphenyl)phenol;pyrrol-1-ide;bis(1,1,1-trifluoro-2-phenylpropan-2-ol)
CID 159789096
3-bromo-1-(3-bromo-2-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-ol;bis(2-tert-butyl-6-(methoxymethyl)phenol);(2,6-dichlorophenyl)imino-(2,2-dimethylpropylidene)tungsten;(2,6-dichlorophenyl)imino-(2-methyl-2-phenylpropylidene)tungsten;tris(2,5-dimethylpyrrol-1-ide);[2,6-di(propan-2-yl)phenyl]imino-(2-methyl-2-phenylpropylidene)molybdenum
CID 158670601
3-bromo-1-[(3S)-3-bromo-2-methyl-2,3,5,6,7,8-hexahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-ol;(2,6-dichlorophenyl)imino-(2,2-dimethylpropylidene)tungsten;2,5-dimethylpyrrol-1-ide
CID 58460776
[2-chloro-6-(trifluoromethyl)phenyl]imino-(2-methyl-2-phenylpropylidene)tungsten
CID 140656795
CID 158661910
CID 158661910
4-bromo-2-[[5-[(5-bromo-3-tert-butyl-2-hydroxyphenyl)methylideneamino]naphthalen-1-yl]iminomethyl]-6-tert-butylphenol
CID 135405998
2,4-ditert-butyl-6-[(2,5-dichlorophenyl)diazenyl]phenol
CID 135980027
2-[(2-bromophenyl)-(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4,6-ditert-butylphenol
CID 177499122

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,6-ditert-butylphenol;bis((2,6-dichlorophenyl)imino-(2,2-dimethylpropylidene)tungsten);bis(pyrrol-1-ide);2,4,6-tritert-butylphenol?
The IUPAC name of 4-bromo-2,6-ditert-butylphenol;bis((2,6-dichlorophenyl)imino-(2,2-dimethylpropylidene)tungsten);bis(pyrrol-1-ide);2,4,6-tritert-butylphenol (CID 162194099) is 4-bromo-2,6-ditert-butylphenol;bis((2,6-dichlorophenyl)imino-(2,2-dimethylpropylidene)tungsten);bis(pyrrol-1-ide);2,4,6-tritert-butylphenol.
What is the SMILES notation for 4-bromo-2,6-ditert-butylphenol;bis((2,6-dichlorophenyl)imino-(2,2-dimethylpropylidene)tungsten);bis(pyrrol-1-ide);2,4,6-tritert-butylphenol?
The canonical SMILES for 4-bromo-2,6-ditert-butylphenol;bis((2,6-dichlorophenyl)imino-(2,2-dimethylpropylidene)tungsten);bis(pyrrol-1-ide);2,4,6-tritert-butylphenol is CC(C)(C)C=[W]=Nc1c(Cl)cccc1Cl.CC(C)(C)C=[W]=Nc1c(Cl)cccc1Cl.CC(C)(C)c1cc(Br)cc(C(C)(C)C)c1O.CC(C)(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.c1cc[n-]c1.c1cc[n-]c1.
What is the InChIKey of 4-bromo-2,6-ditert-butylphenol;bis((2,6-dichlorophenyl)imino-(2,2-dimethylpropylidene)tungsten);bis(pyrrol-1-ide);2,4,6-tritert-butylphenol?
The InChIKey is DPOXMNAOYOXTDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O.C14H21BrO.2C6H3Cl2N.2C5H10.2C4H4N.2W/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9;1-13(2,3)10-7-9(15)8-11(12(10)16)14(4,5)6;2*7-4-2-1-3-5(8)6(4)9;2*1-5(2,3)4;2*1-2-4-5-3-1;;/h10-11,19H,1-9H3;7-8,16H,1-6H3;2*1-3H;2*1H,2-4H3;2*1-4H;;/q;;;;;;2*-1;;.
What are the key properties of 4-bromo-2,6-ditert-butylphenol;bis((2,6-dichlorophenyl)imino-(2,2-dimethylpropylidene)tungsten);bis(pyrrol-1-ide);2,4,6-tritert-butylphenol?
4-bromo-2,6-ditert-butylphenol;bis((2,6-dichlorophenyl)imino-(2,2-dimethylpropylidene)tungsten);bis(pyrrol-1-ide);2,4,6-tritert-butylphenol has a molecular weight of 1507.78 g/mol, XLogP of 20.80, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,6-ditert-butylphenol;bis((2,6-dichlorophenyl)imino-(2,2-dimethylpropylidene)tungsten);bis(pyrrol-1-ide);2,4,6-tritert-butylphenol is sourced from PubChem (CID 162194099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).