1-[1,3-bis[5-tert-butyl-4-(3,5-dimethyl-4-phenylmethoxyphenoxy)-2-methylphenyl]butyl]-5-tert-butyl-4-(3,5-dimethyl-4-phenylmethoxyphenoxy)-2-methylbenzene;tris(prop-1-ene)

C91H112O6 — CID 162098577

IUPAC1-[1,3-bis[5-tert-butyl-4-(3,5-dimethyl-4-phenylmethoxyphenoxy)-2-methylphenyl]butyl]-5-tert-butyl-4-(3,5-dimethyl-4-phenylmethoxyphenoxy)-2-methylbenzene;tris(prop-1-ene)
SMILESC=CC.C=CC.C=CC.Cc1cc(Oc2cc(C)c(OCc3ccccc3)c(C)c2)c(C(C)(C)C)cc1C(C)CC(c1cc(C(C)(C)C)c(Oc2cc(C)c(OCc3ccccc3)c(C)c2)cc1C)c1cc(C(C)(C)C)c(Oc2cc(C)c(OCc3ccccc3)c(C)c2)cc1C
InChIInChI=1S/C82H94O6.3C3H6/c1-51(67-45-71(80(11,12)13)74(42-52(67)2)86-64-35-55(5)77(56(6)36-64)83-48-61-29-23-20-24-30-61)41-70(68-46-72(81(14,15)16)75(43-53(68)3)87-65-37-57(7)78(58(8)38-65)84-49-62-31-25-21-26-32-62)69-47-73(82(17,18)19)76(44-54(69)4)88-66-39-59(9)79(60(10)40-66)85-50-63-33-27-22-28-34-63;3*1-3-2/h20-40,42-47,51,70H,41,48-50H2,1-19H3;3*3H,1H2,2H3
InChIKeyZEOPLKOLZUGYMV-UHFFFAOYSA-N
MW1301.89 g/mol
LogP26.37
Rot. Bonds20

About 1-[1,3-bis[5-tert-butyl-4-(3,5-dimethyl-4-phenylmethoxyphenoxy)-2-methylphenyl]butyl]-5-tert-butyl-4-(3,5-dimethyl-4-phenylmethoxyphenoxy)-2-methylbenzene;tris(prop-1-ene)

1-[1,3-bis[5-tert-butyl-4-(3,5-dimethyl-4-phenylmethoxyphenoxy)-2-methylphenyl]butyl]-5-tert-butyl-4-(3,5-dimethyl-4-phenylmethoxyphenoxy)-2-methylbenzene;tris(prop-1-ene) (PubChem CID 162098577) has the molecular formula C91H112O6 and a molecular weight of 1301.89 g/mol. Its IUPAC name is 1-[1,3-bis[5-tert-butyl-4-(3,5-dimethyl-4-phenylmethoxyphenoxy)-2-methylphenyl]butyl]-5-tert-butyl-4-(3,5-dimethyl-4-phenylmethoxyphenoxy)-2-methylbenzene;tris(prop-1-ene).

Molecular Properties

Compound Name1-[1,3-bis[5-tert-butyl-4-(3,5-dimethyl-4-phenylmethoxyphenoxy)-2-methylphenyl]butyl]-5-tert-butyl-4-(3,5-dimethyl-4-phenylmethoxyphenoxy)-2-methylbenzene;tris(prop-1-ene)
PubChem CID162098577
Molecular FormulaC91H112O6
Molecular Weight1301.89 g/mol
Exact Mass1300.85
IUPAC Name1-[1,3-bis[5-tert-butyl-4-(3,5-dimethyl-4-phenylmethoxyphenoxy)-2-methylphenyl]butyl]-5-tert-butyl-4-(3,5-dimethyl-4-phenylmethoxyphenoxy)-2-methylbenzene;tris(prop-1-ene)
SMILESC=CC.C=CC.C=CC.Cc1cc(Oc2cc(C)c(OCc3ccccc3)c(C)c2)c(C(C)(C)C)cc1C(C)CC(c1cc(C(C)(C)C)c(Oc2cc(C)c(OCc3ccccc3)c(C)c2)cc1C)c1cc(C(C)(C)C)c(Oc2cc(C)c(OCc3ccccc3)c(C)c2)cc1C
InChIInChI=1S/C82H94O6.3C3H6/c1-51(67-45-71(80(11,12)13)74(42-52(67)2)86-64-35-55(5)77(56(6)36-64)83-48-61-29-23-20-24-30-61)41-70(68-46-72(81(14,15)16)75(43-53(68)3)87-65-37-57(7)78(58(8)38-65)84-49-62-31-25-21-26-32-62)69-47-73(82(17,18)19)76(44-54(69)4)88-66-39-59(9)79(60(10)40-66)85-50-63-33-27-22-28-34-63;3*1-3-2/h20-40,42-47,51,70H,41,48-50H2,1-19H3;3*3H,1H2,2H3
InChIKeyZEOPLKOLZUGYMV-UHFFFAOYSA-N
XLogP26.37
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001301.89
LogP ≤ 526.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[4,4-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)butan-2-yl]-2-tert-butyl-5-methylphenol;prop-1-ene
CID 174857958
[4-[4,4-bis[5-tert-butyl-4-[dodecoxy-(3-octylphenoxy)phosphanyl]oxy-2-methylphenyl]butan-2-yl]-2-tert-butyl-5-methylphenyl] dodecyl (3-octylphenyl) phosphite
CID 101327314
1,3-dimethyl-2-phenylmethoxy-5-propan-2-ylbenzene
CID 59709239
3-(3,5-dimethyl-4-phenylmethoxyphenyl)butanal
CID 117453947
1-methyl-5-(2-methylbut-3-en-2-yloxy)-4-pent-4-en-2-yl-2-phenylmethoxybenzene
CID 24895083
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
4-[1,3-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-2,5-dimethylphenol;propane
CID 158091372
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
2-(3,5-dimethyl-4-phenylmethoxyphenyl)propanoic acid
CID 117457924
1-tert-butyl-2-phenylmethoxybenzene;formaldehyde
CID 174659745
(2R)-2-[[(1R)-1-(3,5-ditert-butyl-2-phenylmethoxyphenyl)ethyl]amino]-2-phenylethanol
CID 102157119
1-hepta-1,6-dien-4-yl-3,4,5-trimethyl-2-phenylmethoxybenzene
CID 170000022

Frequently Asked Questions

What is the IUPAC name of 1-[1,3-bis[5-tert-butyl-4-(3,5-dimethyl-4-phenylmethoxyphenoxy)-2-methylphenyl]butyl]-5-tert-butyl-4-(3,5-dimethyl-4-phenylmethoxyphenoxy)-2-methylbenzene;tris(prop-1-ene)?
The IUPAC name of 1-[1,3-bis[5-tert-butyl-4-(3,5-dimethyl-4-phenylmethoxyphenoxy)-2-methylphenyl]butyl]-5-tert-butyl-4-(3,5-dimethyl-4-phenylmethoxyphenoxy)-2-methylbenzene;tris(prop-1-ene) (CID 162098577) is 1-[1,3-bis[5-tert-butyl-4-(3,5-dimethyl-4-phenylmethoxyphenoxy)-2-methylphenyl]butyl]-5-tert-butyl-4-(3,5-dimethyl-4-phenylmethoxyphenoxy)-2-methylbenzene;tris(prop-1-ene).
What is the SMILES notation for 1-[1,3-bis[5-tert-butyl-4-(3,5-dimethyl-4-phenylmethoxyphenoxy)-2-methylphenyl]butyl]-5-tert-butyl-4-(3,5-dimethyl-4-phenylmethoxyphenoxy)-2-methylbenzene;tris(prop-1-ene)?
The canonical SMILES for 1-[1,3-bis[5-tert-butyl-4-(3,5-dimethyl-4-phenylmethoxyphenoxy)-2-methylphenyl]butyl]-5-tert-butyl-4-(3,5-dimethyl-4-phenylmethoxyphenoxy)-2-methylbenzene;tris(prop-1-ene) is C=CC.C=CC.C=CC.Cc1cc(Oc2cc(C)c(OCc3ccccc3)c(C)c2)c(C(C)(C)C)cc1C(C)CC(c1cc(C(C)(C)C)c(Oc2cc(C)c(OCc3ccccc3)c(C)c2)cc1C)c1cc(C(C)(C)C)c(Oc2cc(C)c(OCc3ccccc3)c(C)c2)cc1C.
What is the InChIKey of 1-[1,3-bis[5-tert-butyl-4-(3,5-dimethyl-4-phenylmethoxyphenoxy)-2-methylphenyl]butyl]-5-tert-butyl-4-(3,5-dimethyl-4-phenylmethoxyphenoxy)-2-methylbenzene;tris(prop-1-ene)?
The InChIKey is ZEOPLKOLZUGYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H94O6.3C3H6/c1-51(67-45-71(80(11,12)13)74(42-52(67)2)86-64-35-55(5)77(56(6)36-64)83-48-61-29-23-20-24-30-61)41-70(68-46-72(81(14,15)16)75(43-53(68)3)87-65-37-57(7)78(58(8)38-65)84-49-62-31-25-21-26-32-62)69-47-73(82(17,18)19)76(44-54(69)4)88-66-39-59(9)79(60(10)40-66)85-50-63-33-27-22-28-34-63;3*1-3-2/h20-40,42-47,51,70H,41,48-50H2,1-19H3;3*3H,1H2,2H3.
What are the key properties of 1-[1,3-bis[5-tert-butyl-4-(3,5-dimethyl-4-phenylmethoxyphenoxy)-2-methylphenyl]butyl]-5-tert-butyl-4-(3,5-dimethyl-4-phenylmethoxyphenoxy)-2-methylbenzene;tris(prop-1-ene)?
1-[1,3-bis[5-tert-butyl-4-(3,5-dimethyl-4-phenylmethoxyphenoxy)-2-methylphenyl]butyl]-5-tert-butyl-4-(3,5-dimethyl-4-phenylmethoxyphenoxy)-2-methylbenzene;tris(prop-1-ene) has a molecular weight of 1301.89 g/mol, XLogP of 26.37, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,3-bis[5-tert-butyl-4-(3,5-dimethyl-4-phenylmethoxyphenoxy)-2-methylphenyl]butyl]-5-tert-butyl-4-(3,5-dimethyl-4-phenylmethoxyphenoxy)-2-methylbenzene;tris(prop-1-ene) is sourced from PubChem (CID 162098577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).