benzylbenzene;dimethylphosphoryloxybenzene;tris(dimethylphosphoryloxymethane);ethane;triphenyl phosphate;1,3,5-tris(dimethylphosphoryloxy)benzene

C72H122O18P8 — CID 158386476

IUPACbenzylbenzene;dimethylphosphoryloxybenzene;tris(dimethylphosphoryloxymethane);ethane;triphenyl phosphate;1,3,5-tris(dimethylphosphoryloxy)benzene
SMILESCC.CC.CC.CC.CC.CC.COP(C)(C)=O.COP(C)(C)=O.COP(C)(C)=O.CP(C)(=O)Oc1cc(OP(C)(C)=O)cc(OP(C)(C)=O)c1.CP(C)(=O)Oc1ccccc1.O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1.c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C18H15O4P.C13H12.C12H21O6P3.C8H11O2P.3C3H9O2P.6C2H6/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-19(2,13)16-10-7-11(17-20(3,4)14)9-12(8-10)18-21(5,6)15;1-11(2,9)10-8-6-4-3-5-7-8;3*1-5-6(2,3)4;6*1-2/h1-15H;1-10H,11H2;7-9H,1-6H3;3-7H,1-2H3;3*1-3H3;6*1-2H3
InChIKeyGWKXAGIHXRQWOF-UHFFFAOYSA-N
MW1523.54 g/mol
LogP25.32
Rot. Bonds19

About benzylbenzene;dimethylphosphoryloxybenzene;tris(dimethylphosphoryloxymethane);ethane;triphenyl phosphate;1,3,5-tris(dimethylphosphoryloxy)benzene

benzylbenzene;dimethylphosphoryloxybenzene;tris(dimethylphosphoryloxymethane);ethane;triphenyl phosphate;1,3,5-tris(dimethylphosphoryloxy)benzene (PubChem CID 158386476) has the molecular formula C72H122O18P8 and a molecular weight of 1523.54 g/mol. Its IUPAC name is benzylbenzene;dimethylphosphoryloxybenzene;tris(dimethylphosphoryloxymethane);ethane;triphenyl phosphate;1,3,5-tris(dimethylphosphoryloxy)benzene.

Molecular Properties

Compound Namebenzylbenzene;dimethylphosphoryloxybenzene;tris(dimethylphosphoryloxymethane);ethane;triphenyl phosphate;1,3,5-tris(dimethylphosphoryloxy)benzene
PubChem CID158386476
Molecular FormulaC72H122O18P8
Molecular Weight1523.54 g/mol
Exact Mass1522.65
IUPAC Namebenzylbenzene;dimethylphosphoryloxybenzene;tris(dimethylphosphoryloxymethane);ethane;triphenyl phosphate;1,3,5-tris(dimethylphosphoryloxy)benzene
SMILESCC.CC.CC.CC.CC.CC.COP(C)(C)=O.COP(C)(C)=O.COP(C)(C)=O.CP(C)(=O)Oc1cc(OP(C)(C)=O)cc(OP(C)(C)=O)c1.CP(C)(=O)Oc1ccccc1.O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1.c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C18H15O4P.C13H12.C12H21O6P3.C8H11O2P.3C3H9O2P.6C2H6/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-19(2,13)16-10-7-11(17-20(3,4)14)9-12(8-10)18-21(5,6)15;1-11(2,9)10-8-6-4-3-5-7-8;3*1-5-6(2,3)4;6*1-2/h1-15H;1-10H,11H2;7-9H,1-6H3;3-7H,1-2H3;3*1-3H3;6*1-2H3
InChIKeyGWKXAGIHXRQWOF-UHFFFAOYSA-N
XLogP25.32
TPSA228.86 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds19
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001523.54
LogP ≤ 525.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Related Compounds

dimethyl phenyl phosphate;ethane;trimethyl phosphate
CID 90867053
(2,4-dibenzylphenyl) diphenyl phosphate
CID 19814552
triphenyl phosphate;hydrate
CID 66881958
bis(4-diphenoxyphosphoryloxyphenyl) phenyl phosphate
CID 58066863
2-methylpropane;triphenyl phosphate
CID 91193965
benzylbenzene;ethane;methoxymethane
CID 159187560
1,3-bis[[methyl(phenoxy)phosphoryl]oxy]benzene;ethane
CID 160703248
[methoxy(methyl)phosphoryl]oxybenzene
CID 564592
ethenyl methyl phenyl phosphate
CID 11593721
diphenoxyphosphoryl diphenyl phosphate;propane
CID 162105616
benzylbenzene;methoxymethane
CID 161110966
methoxymethyl diphenyl phosphate
CID 18345572

Frequently Asked Questions

What is the IUPAC name of benzylbenzene;dimethylphosphoryloxybenzene;tris(dimethylphosphoryloxymethane);ethane;triphenyl phosphate;1,3,5-tris(dimethylphosphoryloxy)benzene?
The IUPAC name of benzylbenzene;dimethylphosphoryloxybenzene;tris(dimethylphosphoryloxymethane);ethane;triphenyl phosphate;1,3,5-tris(dimethylphosphoryloxy)benzene (CID 158386476) is benzylbenzene;dimethylphosphoryloxybenzene;tris(dimethylphosphoryloxymethane);ethane;triphenyl phosphate;1,3,5-tris(dimethylphosphoryloxy)benzene.
What is the SMILES notation for benzylbenzene;dimethylphosphoryloxybenzene;tris(dimethylphosphoryloxymethane);ethane;triphenyl phosphate;1,3,5-tris(dimethylphosphoryloxy)benzene?
The canonical SMILES for benzylbenzene;dimethylphosphoryloxybenzene;tris(dimethylphosphoryloxymethane);ethane;triphenyl phosphate;1,3,5-tris(dimethylphosphoryloxy)benzene is CC.CC.CC.CC.CC.CC.COP(C)(C)=O.COP(C)(C)=O.COP(C)(C)=O.CP(C)(=O)Oc1cc(OP(C)(C)=O)cc(OP(C)(C)=O)c1.CP(C)(=O)Oc1ccccc1.O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1.c1ccc(Cc2ccccc2)cc1.
What is the InChIKey of benzylbenzene;dimethylphosphoryloxybenzene;tris(dimethylphosphoryloxymethane);ethane;triphenyl phosphate;1,3,5-tris(dimethylphosphoryloxy)benzene?
The InChIKey is GWKXAGIHXRQWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15O4P.C13H12.C12H21O6P3.C8H11O2P.3C3H9O2P.6C2H6/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-19(2,13)16-10-7-11(17-20(3,4)14)9-12(8-10)18-21(5,6)15;1-11(2,9)10-8-6-4-3-5-7-8;3*1-5-6(2,3)4;6*1-2/h1-15H;1-10H,11H2;7-9H,1-6H3;3-7H,1-2H3;3*1-3H3;6*1-2H3.
What are the key properties of benzylbenzene;dimethylphosphoryloxybenzene;tris(dimethylphosphoryloxymethane);ethane;triphenyl phosphate;1,3,5-tris(dimethylphosphoryloxy)benzene?
benzylbenzene;dimethylphosphoryloxybenzene;tris(dimethylphosphoryloxymethane);ethane;triphenyl phosphate;1,3,5-tris(dimethylphosphoryloxy)benzene has a molecular weight of 1523.54 g/mol, XLogP of 25.32, 19 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for benzylbenzene;dimethylphosphoryloxybenzene;tris(dimethylphosphoryloxymethane);ethane;triphenyl phosphate;1,3,5-tris(dimethylphosphoryloxy)benzene is sourced from PubChem (CID 158386476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).