benzene-1,3-dicarbaldehyde;1,3-bis[(E)-2-phenylethenyl]benzene;ethane;ethoxyethane;phosphorosooxymethylbenzene

C51H71O5P — CID 160787203

IUPACbenzene-1,3-dicarbaldehyde;1,3-bis[(E)-2-phenylethenyl]benzene;ethane;ethoxyethane;phosphorosooxymethylbenzene
SMILESC(=C/c1cccc(/C=C/c2ccccc2)c1)\c1ccccc1.CC.CC.CC.CC.CC.CCOCC.O=Cc1cccc(C=O)c1.O=POCc1ccccc1
InChIInChI=1S/C22H18.C8H6O2.C7H7O2P.C4H10O.5C2H6/c1-3-8-19(9-4-1)14-16-21-12-7-13-22(18-21)17-15-20-10-5-2-6-11-20;9-5-7-2-1-3-8(4-7)6-10;8-10-9-6-7-4-2-1-3-5-7;1-3-5-4-2;5*1-2/h1-18H;1-6H;1-5H,6H2;3-4H2,1-2H3;5*1-2H3/b16-14+,17-15+;;;;;;;;
InChIKeySBJBDVXPESVNGE-JNNNMBGVSA-N
MW795.10 g/mol
LogP15.92
Rot. Bonds11

About benzene-1,3-dicarbaldehyde;1,3-bis[(E)-2-phenylethenyl]benzene;ethane;ethoxyethane;phosphorosooxymethylbenzene

benzene-1,3-dicarbaldehyde;1,3-bis[(E)-2-phenylethenyl]benzene;ethane;ethoxyethane;phosphorosooxymethylbenzene (PubChem CID 160787203) has the molecular formula C51H71O5P and a molecular weight of 795.10 g/mol. Its IUPAC name is benzene-1,3-dicarbaldehyde;1,3-bis[(E)-2-phenylethenyl]benzene;ethane;ethoxyethane;phosphorosooxymethylbenzene.

Molecular Properties

Compound Namebenzene-1,3-dicarbaldehyde;1,3-bis[(E)-2-phenylethenyl]benzene;ethane;ethoxyethane;phosphorosooxymethylbenzene
PubChem CID160787203
Molecular FormulaC51H71O5P
Molecular Weight795.10 g/mol
Exact Mass794.50
IUPAC Namebenzene-1,3-dicarbaldehyde;1,3-bis[(E)-2-phenylethenyl]benzene;ethane;ethoxyethane;phosphorosooxymethylbenzene
SMILESC(=C/c1cccc(/C=C/c2ccccc2)c1)\c1ccccc1.CC.CC.CC.CC.CC.CCOCC.O=Cc1cccc(C=O)c1.O=POCc1ccccc1
InChIInChI=1S/C22H18.C8H6O2.C7H7O2P.C4H10O.5C2H6/c1-3-8-19(9-4-1)14-16-21-12-7-13-22(18-21)17-15-20-10-5-2-6-11-20;9-5-7-2-1-3-8(4-7)6-10;8-10-9-6-7-4-2-1-3-5-7;1-3-5-4-2;5*1-2/h1-18H;1-6H;1-5H,6H2;3-4H2,1-2H3;5*1-2H3/b16-14+,17-15+;;;;;;;;
InChIKeySBJBDVXPESVNGE-JNNNMBGVSA-N
XLogP15.92
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.10
LogP ≤ 515.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzene-1,3-dicarbaldehyde;1,3-bis[(E)-2-phenylethenyl]benzene;ethane;ethoxyethane;phosphorosooxymethylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

trisodium;1,4-bis(bromomethyl)benzene;bis(1,4-bis(phosphorosooxymethyl)benzene);1-(bromomethyl)-4-methylbenzene;bis(1-(bromomethyl)-4-[(E)-2-[4-[(E)-2-phenylethenyl]phenyl]ethenyl]benzene);ethoxyethane;hydride;methane;4-methylbenzaldehyde;bis(1-methyl-4-[(E)-2-[4-[(E)-2-phenylethenyl]phenyl]ethenyl]benzene);1-methyl-4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-phenylethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]ethenyl]benzene;bis(1-methyl-4-(phosphorosooxymethyl)benzene);1-methyl-4-[(E)-2-[4-(phosphorosooxymethyl)phenyl]ethenyl]benzene;molecular hydrogen;bis(4-[(E)-2-phenylethenyl]benzaldehyde);bis(tetrachloromethane);bis(triethyl phosphate)
CID 158076775
4-(phosphorosooxymethyl)benzaldehyde
CID 153444491
benzene-1,3-dicarbaldehyde;ethane
CID 91375977
3-[[3-[[3-[[3-[(3-formylphenyl)methoxymethyl]phenyl]methoxymethyl]phenyl]methoxymethyl]phenyl]methoxymethyl]benzaldehyde
CID 11028483
3-[(E)-2-(4-hydroxyphenyl)ethenyl]benzaldehyde
CID 59310574
benzaldehyde;ethane;ethylbenzene
CID 161150062
3-[[3-[[3-[(3-phenylmethoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]benzaldehyde
CID 11156824
3-(C-methyl-N-phenylmethoxycarbonimidoyl)benzaldehyde
CID 73433317
(213C)ethoxymethylbenzene
CID 87947851
benzylbenzene;ethoxyethane
CID 69148831
benzaldehyde;ethane;propane
CID 91184446
ethyl (E)-3-(3-formylphenyl)prop-2-enoate
CID 11310219

Frequently Asked Questions

What is the IUPAC name of benzene-1,3-dicarbaldehyde;1,3-bis[(E)-2-phenylethenyl]benzene;ethane;ethoxyethane;phosphorosooxymethylbenzene?
The IUPAC name of benzene-1,3-dicarbaldehyde;1,3-bis[(E)-2-phenylethenyl]benzene;ethane;ethoxyethane;phosphorosooxymethylbenzene (CID 160787203) is benzene-1,3-dicarbaldehyde;1,3-bis[(E)-2-phenylethenyl]benzene;ethane;ethoxyethane;phosphorosooxymethylbenzene.
What is the SMILES notation for benzene-1,3-dicarbaldehyde;1,3-bis[(E)-2-phenylethenyl]benzene;ethane;ethoxyethane;phosphorosooxymethylbenzene?
The canonical SMILES for benzene-1,3-dicarbaldehyde;1,3-bis[(E)-2-phenylethenyl]benzene;ethane;ethoxyethane;phosphorosooxymethylbenzene is C(=C/c1cccc(/C=C/c2ccccc2)c1)\c1ccccc1.CC.CC.CC.CC.CC.CCOCC.O=Cc1cccc(C=O)c1.O=POCc1ccccc1.
What is the InChIKey of benzene-1,3-dicarbaldehyde;1,3-bis[(E)-2-phenylethenyl]benzene;ethane;ethoxyethane;phosphorosooxymethylbenzene?
The InChIKey is SBJBDVXPESVNGE-JNNNMBGVSA-N. The full InChI is InChI=1S/C22H18.C8H6O2.C7H7O2P.C4H10O.5C2H6/c1-3-8-19(9-4-1)14-16-21-12-7-13-22(18-21)17-15-20-10-5-2-6-11-20;9-5-7-2-1-3-8(4-7)6-10;8-10-9-6-7-4-2-1-3-5-7;1-3-5-4-2;5*1-2/h1-18H;1-6H;1-5H,6H2;3-4H2,1-2H3;5*1-2H3/b16-14+,17-15+;;;;;;;;.
What are the key properties of benzene-1,3-dicarbaldehyde;1,3-bis[(E)-2-phenylethenyl]benzene;ethane;ethoxyethane;phosphorosooxymethylbenzene?
benzene-1,3-dicarbaldehyde;1,3-bis[(E)-2-phenylethenyl]benzene;ethane;ethoxyethane;phosphorosooxymethylbenzene has a molecular weight of 795.10 g/mol, XLogP of 15.92, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-dicarbaldehyde;1,3-bis[(E)-2-phenylethenyl]benzene;ethane;ethoxyethane;phosphorosooxymethylbenzene is sourced from PubChem (CID 160787203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).