1-tert-butyl-2-[(4-ethenylphenyl)methoxy]-3-methyl-5-[1,2,2-tris[3-tert-butyl-4-[(4-ethenylphenyl)methoxy]-5-methylphenyl]ethyl]benzene

C82H94O4 — CID 171473026

IUPAC1-tert-butyl-2-[(4-ethenylphenyl)methoxy]-3-methyl-5-[1,2,2-tris[3-tert-butyl-4-[(4-ethenylphenyl)methoxy]-5-methylphenyl]ethyl]benzene
SMILESC=Cc1ccc(COc2c(C)cc(C(c3cc(C)c(OCc4ccc(C=C)cc4)c(C(C)(C)C)c3)C(c3cc(C)c(OCc4ccc(C=C)cc4)c(C(C)(C)C)c3)c3cc(C)c(OCc4ccc(C=C)cc4)c(C(C)(C)C)c3)cc2C(C)(C)C)cc1
InChIInChI=1S/C82H94O4/c1-21-57-25-33-61(34-26-57)49-83-75-53(5)41-65(45-69(75)79(9,10)11)73(66-42-54(6)76(70(46-66)80(12,13)14)84-50-62-35-27-58(22-2)28-36-62)74(67-43-55(7)77(71(47-67)81(15,16)17)85-51-63-37-29-59(23-3)30-38-63)68-44-56(8)78(72(48-68)82(18,19)20)86-52-64-39-31-60(24-4)32-40-64/h21-48,73-74H,1-4,49-52H2,5-20H3
InChIKeyJNMNJAVPVYPBTK-UHFFFAOYSA-N
MW1143.65 g/mol
LogP21.96
Rot. Bonds21

About 1-tert-butyl-2-[(4-ethenylphenyl)methoxy]-3-methyl-5-[1,2,2-tris[3-tert-butyl-4-[(4-ethenylphenyl)methoxy]-5-methylphenyl]ethyl]benzene

1-tert-butyl-2-[(4-ethenylphenyl)methoxy]-3-methyl-5-[1,2,2-tris[3-tert-butyl-4-[(4-ethenylphenyl)methoxy]-5-methylphenyl]ethyl]benzene (PubChem CID 171473026) has the molecular formula C82H94O4 and a molecular weight of 1143.65 g/mol. Its IUPAC name is 1-tert-butyl-2-[(4-ethenylphenyl)methoxy]-3-methyl-5-[1,2,2-tris[3-tert-butyl-4-[(4-ethenylphenyl)methoxy]-5-methylphenyl]ethyl]benzene.

Molecular Properties

Compound Name1-tert-butyl-2-[(4-ethenylphenyl)methoxy]-3-methyl-5-[1,2,2-tris[3-tert-butyl-4-[(4-ethenylphenyl)methoxy]-5-methylphenyl]ethyl]benzene
PubChem CID171473026
Molecular FormulaC82H94O4
Molecular Weight1143.65 g/mol
Exact Mass1142.72
IUPAC Name1-tert-butyl-2-[(4-ethenylphenyl)methoxy]-3-methyl-5-[1,2,2-tris[3-tert-butyl-4-[(4-ethenylphenyl)methoxy]-5-methylphenyl]ethyl]benzene
SMILESC=Cc1ccc(COc2c(C)cc(C(c3cc(C)c(OCc4ccc(C=C)cc4)c(C(C)(C)C)c3)C(c3cc(C)c(OCc4ccc(C=C)cc4)c(C(C)(C)C)c3)c3cc(C)c(OCc4ccc(C=C)cc4)c(C(C)(C)C)c3)cc2C(C)(C)C)cc1
InChIInChI=1S/C82H94O4/c1-21-57-25-33-61(34-26-57)49-83-75-53(5)41-65(45-69(75)79(9,10)11)73(66-42-54(6)76(70(46-66)80(12,13)14)84-50-62-35-27-58(22-2)28-36-62)74(67-43-55(7)77(71(47-67)81(15,16)17)85-51-63-37-29-59(23-3)30-38-63)68-44-56(8)78(72(48-68)82(18,19)20)86-52-64-39-31-60(24-4)32-40-64/h21-48,73-74H,1-4,49-52H2,5-20H3
InChIKeyJNMNJAVPVYPBTK-UHFFFAOYSA-N
XLogP21.96
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001143.65
LogP ≤ 521.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-tert-butyl-2-[(4-ethenylphenyl)methoxy]-3-methyl-5-[1,2,2-tris[3-tert-butyl-4-[(4-ethenylphenyl)methoxy]-5-methylphenyl]ethyl]benzene with MolForge

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Related Compounds

2-[(4-ethenylphenyl)methoxy]-5-[4-[2-[4-[4-[(4-ethylphenyl)methoxy]-3,5-dimethylphenoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]-1,3-dimethylbenzene
CID 130186695
1-(chloromethyl)-4-ethenylbenzene;5-(2,6-dimethylphenoxy)-2-[4-[(4-ethenylphenyl)methoxy]-3,5-dimethylphenoxy]-1,3-dimethylbenzene
CID 159020818
1,2,3,4,5-pentachloro-6-[(4-ethenylphenyl)methoxy]benzene
CID 14232060
2-[(4-ethenylphenyl)methoxy]-1-[[2-[(4-ethenylphenyl)methoxy]-5-[4-[(4-ethenylphenyl)methoxy]-3-methylphenyl]-3-methylphenyl]-phenylmethyl]-5-[4-[(4-ethenylphenyl)methoxy]-3-methylphenyl]-3-methylbenzene
CID 164762179
1-tert-butyl-2-[(4-chlorophenyl)methoxy]-5-methyl-3-prop-2-enylbenzene
CID 50888459
4-[(4-ethenylphenyl)methoxy]-2,3,5,6-tetrafluorophenol
CID 140941316
1-ethenyl-4-[(4-methylphenoxy)methyl]benzene;N-methylmethanimine
CID 145260573
4,5,6-tris[(4-ethenylphenyl)methoxy]triazine
CID 171473025
4-[(2-tert-butyl-6-methylphenoxy)methyl]benzonitrile
CID 22688350
1-(bromomethyl)-4-[(4-ethenylphenyl)methoxy]benzene
CID 4686859
[4-[(4-ethenylphenyl)methoxy]phenyl]methanol
CID 19105443
1-ethenyl-4-[[4-(trifluoromethyl)phenoxy]methyl]benzene
CID 163602291

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[(4-ethenylphenyl)methoxy]-3-methyl-5-[1,2,2-tris[3-tert-butyl-4-[(4-ethenylphenyl)methoxy]-5-methylphenyl]ethyl]benzene?
The IUPAC name of 1-tert-butyl-2-[(4-ethenylphenyl)methoxy]-3-methyl-5-[1,2,2-tris[3-tert-butyl-4-[(4-ethenylphenyl)methoxy]-5-methylphenyl]ethyl]benzene (CID 171473026) is 1-tert-butyl-2-[(4-ethenylphenyl)methoxy]-3-methyl-5-[1,2,2-tris[3-tert-butyl-4-[(4-ethenylphenyl)methoxy]-5-methylphenyl]ethyl]benzene.
What is the SMILES notation for 1-tert-butyl-2-[(4-ethenylphenyl)methoxy]-3-methyl-5-[1,2,2-tris[3-tert-butyl-4-[(4-ethenylphenyl)methoxy]-5-methylphenyl]ethyl]benzene?
The canonical SMILES for 1-tert-butyl-2-[(4-ethenylphenyl)methoxy]-3-methyl-5-[1,2,2-tris[3-tert-butyl-4-[(4-ethenylphenyl)methoxy]-5-methylphenyl]ethyl]benzene is C=Cc1ccc(COc2c(C)cc(C(c3cc(C)c(OCc4ccc(C=C)cc4)c(C(C)(C)C)c3)C(c3cc(C)c(OCc4ccc(C=C)cc4)c(C(C)(C)C)c3)c3cc(C)c(OCc4ccc(C=C)cc4)c(C(C)(C)C)c3)cc2C(C)(C)C)cc1.
What is the InChIKey of 1-tert-butyl-2-[(4-ethenylphenyl)methoxy]-3-methyl-5-[1,2,2-tris[3-tert-butyl-4-[(4-ethenylphenyl)methoxy]-5-methylphenyl]ethyl]benzene?
The InChIKey is JNMNJAVPVYPBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H94O4/c1-21-57-25-33-61(34-26-57)49-83-75-53(5)41-65(45-69(75)79(9,10)11)73(66-42-54(6)76(70(46-66)80(12,13)14)84-50-62-35-27-58(22-2)28-36-62)74(67-43-55(7)77(71(47-67)81(15,16)17)85-51-63-37-29-59(23-3)30-38-63)68-44-56(8)78(72(48-68)82(18,19)20)86-52-64-39-31-60(24-4)32-40-64/h21-48,73-74H,1-4,49-52H2,5-20H3.
What are the key properties of 1-tert-butyl-2-[(4-ethenylphenyl)methoxy]-3-methyl-5-[1,2,2-tris[3-tert-butyl-4-[(4-ethenylphenyl)methoxy]-5-methylphenyl]ethyl]benzene?
1-tert-butyl-2-[(4-ethenylphenyl)methoxy]-3-methyl-5-[1,2,2-tris[3-tert-butyl-4-[(4-ethenylphenyl)methoxy]-5-methylphenyl]ethyl]benzene has a molecular weight of 1143.65 g/mol, XLogP of 21.96, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[(4-ethenylphenyl)methoxy]-3-methyl-5-[1,2,2-tris[3-tert-butyl-4-[(4-ethenylphenyl)methoxy]-5-methylphenyl]ethyl]benzene is sourced from PubChem (CID 171473026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).