1,4-dibenzylbenzene;[4-[(4-ethynoxy-3-methylphenyl)methyl]-2-methylphenyl] cyanate;[4-[(4-ethynoxyphenyl)methyl]phenyl] cyanate;methyl cyanate;2-methyl-4-[(2-methylphenyl)methyl]-1-[(3-methylphenyl)methyl]benzene;pentakis(yttrium)

C89H86N8O10Y5 — CID 159502519

IUPAC1,4-dibenzylbenzene;[4-[(4-ethynoxy-3-methylphenyl)methyl]-2-methylphenyl] cyanate;[4-[(4-ethynoxyphenyl)methyl]phenyl] cyanate;methyl cyanate;2-methyl-4-[(2-methylphenyl)methyl]-1-[(3-methylphenyl)methyl]benzene;pentakis(yttrium)
SMILESC#COc1ccc(Cc2ccc(OC#N)c(C)c2)cc1C.C#COc1ccc(Cc2ccc(OC#N)cc2)cc1.COC#N.COC#N.COC#N.COC#N.COC#N.COC#N.Cc1cccc(Cc2ccc(Cc3ccccc3C)cc2C)c1.[Y].[Y].[Y].[Y].[Y].c1ccc(Cc2ccc(Cc3ccccc3)cc2)cc1
InChIInChI=1S/C23H24.C20H18.C18H15NO2.C16H11NO2.6C2H3NO.5Y/c1-17-7-6-9-20(13-17)15-23-12-11-21(14-19(23)3)16-22-10-5-4-8-18(22)2;1-3-7-17(8-4-1)15-19-11-13-20(14-12-19)16-18-9-5-2-6-10-18;1-4-20-17-7-5-15(9-13(17)2)11-16-6-8-18(21-12-19)14(3)10-16;1-2-18-15-7-3-13(4-8-15)11-14-5-9-16(10-6-14)19-12-17;6*1-4-2-3;;;;;/h4-14H,15-16H2,1-3H3;1-14H,15-16H2;1,5-10H,11H2,2-3H3;1,3-10H,11H2;6*1H3;;;;;
InChIKeyLZOKQLOYJIWYQR-UHFFFAOYSA-N
MW1872.24 g/mol
LogP18.16
Rot. Bonds16

About 1,4-dibenzylbenzene;[4-[(4-ethynoxy-3-methylphenyl)methyl]-2-methylphenyl] cyanate;[4-[(4-ethynoxyphenyl)methyl]phenyl] cyanate;methyl cyanate;2-methyl-4-[(2-methylphenyl)methyl]-1-[(3-methylphenyl)methyl]benzene;pentakis(yttrium)

1,4-dibenzylbenzene;[4-[(4-ethynoxy-3-methylphenyl)methyl]-2-methylphenyl] cyanate;[4-[(4-ethynoxyphenyl)methyl]phenyl] cyanate;methyl cyanate;2-methyl-4-[(2-methylphenyl)methyl]-1-[(3-methylphenyl)methyl]benzene;pentakis(yttrium) (PubChem CID 159502519) has the molecular formula C89H86N8O10Y5 and a molecular weight of 1872.24 g/mol. Its IUPAC name is 1,4-dibenzylbenzene;[4-[(4-ethynoxy-3-methylphenyl)methyl]-2-methylphenyl] cyanate;[4-[(4-ethynoxyphenyl)methyl]phenyl] cyanate;methyl cyanate;2-methyl-4-[(2-methylphenyl)methyl]-1-[(3-methylphenyl)methyl]benzene;pentakis(yttrium).

Molecular Properties

Compound Name1,4-dibenzylbenzene;[4-[(4-ethynoxy-3-methylphenyl)methyl]-2-methylphenyl] cyanate;[4-[(4-ethynoxyphenyl)methyl]phenyl] cyanate;methyl cyanate;2-methyl-4-[(2-methylphenyl)methyl]-1-[(3-methylphenyl)methyl]benzene;pentakis(yttrium)
PubChem CID159502519
Molecular FormulaC89H86N8O10Y5
Molecular Weight1872.24 g/mol
Exact Mass1871.18
IUPAC Name1,4-dibenzylbenzene;[4-[(4-ethynoxy-3-methylphenyl)methyl]-2-methylphenyl] cyanate;[4-[(4-ethynoxyphenyl)methyl]phenyl] cyanate;methyl cyanate;2-methyl-4-[(2-methylphenyl)methyl]-1-[(3-methylphenyl)methyl]benzene;pentakis(yttrium)
SMILESC#COc1ccc(Cc2ccc(OC#N)c(C)c2)cc1C.C#COc1ccc(Cc2ccc(OC#N)cc2)cc1.COC#N.COC#N.COC#N.COC#N.COC#N.COC#N.Cc1cccc(Cc2ccc(Cc3ccccc3C)cc2C)c1.[Y].[Y].[Y].[Y].[Y].c1ccc(Cc2ccc(Cc3ccccc3)cc2)cc1
InChIInChI=1S/C23H24.C20H18.C18H15NO2.C16H11NO2.6C2H3NO.5Y/c1-17-7-6-9-20(13-17)15-23-12-11-21(14-19(23)3)16-22-10-5-4-8-18(22)2;1-3-7-17(8-4-1)15-19-11-13-20(14-12-19)16-18-9-5-2-6-10-18;1-4-20-17-7-5-15(9-13(17)2)11-16-6-8-18(21-12-19)14(3)10-16;1-2-18-15-7-3-13(4-8-15)11-14-5-9-16(10-6-14)19-12-17;6*1-4-2-3;;;;;/h4-14H,15-16H2,1-3H3;1-14H,15-16H2;1,5-10H,11H2,2-3H3;1,3-10H,11H2;6*1H3;;;;;
InChIKeyLZOKQLOYJIWYQR-UHFFFAOYSA-N
XLogP18.16
TPSA282.62 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001872.24
LogP ≤ 518.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1,4-dibenzylbenzene;[4-[(4-ethynoxy-3-methylphenyl)methyl]-2-methylphenyl] cyanate;[4-[(4-ethynoxyphenyl)methyl]phenyl] cyanate;methyl cyanate;2-methyl-4-[(2-methylphenyl)methyl]-1-[(3-methylphenyl)methyl]benzene;pentakis(yttrium) with MolForge

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Related Compounds

[4-[(2-cyano-5-methylphenyl)methyl]phenyl] cyanate
CID 143263241
1,2-dimethyl-4-[(3-methylphenyl)methyl]benzene
CID 20706895
1-benzyl-2-methylbenzene;hydrochloride
CID 139328614
5-methyl-2-[(3-methylphenyl)methyl]benzonitrile
CID 142157739
[4-[[6-[(4-cyanato-3,5-dimethylphenyl)methyl]naphthalen-2-yl]methyl]-2,6-dimethylphenyl] cyanate
CID 68958334
ethane;1-[(4-methoxyphenyl)methyl]-2,4-dimethylbenzene
CID 143200250
1-methyl-2-[2-(3-methylphenyl)ethyl]benzene
CID 13419836
2,4-dimethyl-1-[[4-(4-methylphenoxy)phenyl]methyl]benzene
CID 134556504
1,4-dibenzyl-2,5-dimethylbenzene
CID 22920047
chloro-tris[2-[(3-methylphenyl)methyl]phenyl]silane
CID 88962487
methane;methylbenzene;1-methyl-3-[(4-methylphenyl)methyl]benzene;yttrium
CID 161347564
4-methoxy-1-[(4-methoxyphenyl)methyl]-2-methylbenzene
CID 15654338

Frequently Asked Questions

What is the IUPAC name of 1,4-dibenzylbenzene;[4-[(4-ethynoxy-3-methylphenyl)methyl]-2-methylphenyl] cyanate;[4-[(4-ethynoxyphenyl)methyl]phenyl] cyanate;methyl cyanate;2-methyl-4-[(2-methylphenyl)methyl]-1-[(3-methylphenyl)methyl]benzene;pentakis(yttrium)?
The IUPAC name of 1,4-dibenzylbenzene;[4-[(4-ethynoxy-3-methylphenyl)methyl]-2-methylphenyl] cyanate;[4-[(4-ethynoxyphenyl)methyl]phenyl] cyanate;methyl cyanate;2-methyl-4-[(2-methylphenyl)methyl]-1-[(3-methylphenyl)methyl]benzene;pentakis(yttrium) (CID 159502519) is 1,4-dibenzylbenzene;[4-[(4-ethynoxy-3-methylphenyl)methyl]-2-methylphenyl] cyanate;[4-[(4-ethynoxyphenyl)methyl]phenyl] cyanate;methyl cyanate;2-methyl-4-[(2-methylphenyl)methyl]-1-[(3-methylphenyl)methyl]benzene;pentakis(yttrium).
What is the SMILES notation for 1,4-dibenzylbenzene;[4-[(4-ethynoxy-3-methylphenyl)methyl]-2-methylphenyl] cyanate;[4-[(4-ethynoxyphenyl)methyl]phenyl] cyanate;methyl cyanate;2-methyl-4-[(2-methylphenyl)methyl]-1-[(3-methylphenyl)methyl]benzene;pentakis(yttrium)?
The canonical SMILES for 1,4-dibenzylbenzene;[4-[(4-ethynoxy-3-methylphenyl)methyl]-2-methylphenyl] cyanate;[4-[(4-ethynoxyphenyl)methyl]phenyl] cyanate;methyl cyanate;2-methyl-4-[(2-methylphenyl)methyl]-1-[(3-methylphenyl)methyl]benzene;pentakis(yttrium) is C#COc1ccc(Cc2ccc(OC#N)c(C)c2)cc1C.C#COc1ccc(Cc2ccc(OC#N)cc2)cc1.COC#N.COC#N.COC#N.COC#N.COC#N.COC#N.Cc1cccc(Cc2ccc(Cc3ccccc3C)cc2C)c1.[Y].[Y].[Y].[Y].[Y].c1ccc(Cc2ccc(Cc3ccccc3)cc2)cc1.
What is the InChIKey of 1,4-dibenzylbenzene;[4-[(4-ethynoxy-3-methylphenyl)methyl]-2-methylphenyl] cyanate;[4-[(4-ethynoxyphenyl)methyl]phenyl] cyanate;methyl cyanate;2-methyl-4-[(2-methylphenyl)methyl]-1-[(3-methylphenyl)methyl]benzene;pentakis(yttrium)?
The InChIKey is LZOKQLOYJIWYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24.C20H18.C18H15NO2.C16H11NO2.6C2H3NO.5Y/c1-17-7-6-9-20(13-17)15-23-12-11-21(14-19(23)3)16-22-10-5-4-8-18(22)2;1-3-7-17(8-4-1)15-19-11-13-20(14-12-19)16-18-9-5-2-6-10-18;1-4-20-17-7-5-15(9-13(17)2)11-16-6-8-18(21-12-19)14(3)10-16;1-2-18-15-7-3-13(4-8-15)11-14-5-9-16(10-6-14)19-12-17;6*1-4-2-3;;;;;/h4-14H,15-16H2,1-3H3;1-14H,15-16H2;1,5-10H,11H2,2-3H3;1,3-10H,11H2;6*1H3;;;;;.
What are the key properties of 1,4-dibenzylbenzene;[4-[(4-ethynoxy-3-methylphenyl)methyl]-2-methylphenyl] cyanate;[4-[(4-ethynoxyphenyl)methyl]phenyl] cyanate;methyl cyanate;2-methyl-4-[(2-methylphenyl)methyl]-1-[(3-methylphenyl)methyl]benzene;pentakis(yttrium)?
1,4-dibenzylbenzene;[4-[(4-ethynoxy-3-methylphenyl)methyl]-2-methylphenyl] cyanate;[4-[(4-ethynoxyphenyl)methyl]phenyl] cyanate;methyl cyanate;2-methyl-4-[(2-methylphenyl)methyl]-1-[(3-methylphenyl)methyl]benzene;pentakis(yttrium) has a molecular weight of 1872.24 g/mol, XLogP of 18.16, 16 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dibenzylbenzene;[4-[(4-ethynoxy-3-methylphenyl)methyl]-2-methylphenyl] cyanate;[4-[(4-ethynoxyphenyl)methyl]phenyl] cyanate;methyl cyanate;2-methyl-4-[(2-methylphenyl)methyl]-1-[(3-methylphenyl)methyl]benzene;pentakis(yttrium) is sourced from PubChem (CID 159502519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).