2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(2-cyano-3,3-diphenylprop-2-enoic acid)

C69H56N4O12 — CID 173081098

IUPAC2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(2-cyano-3,3-diphenylprop-2-enoic acid)
SMILESN#CC(C(=O)O)=C(c1ccccc1)c1ccccc1.N#CC(C(=O)O)=C(c1ccccc1)c1ccccc1.N#CC(C(=O)O)=C(c1ccccc1)c1ccccc1.N#CC(C(=O)O)=C(c1ccccc1)c1ccccc1.OCC(CO)(CO)CO
InChIInChI=1S/4C16H11NO2.C5H12O4/c4*17-11-14(16(18)19)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13;6-1-5(2-7,3-8)4-9/h4*1-10H,(H,18,19);6-9H,1-4H2
InChIKeyTTYUQZQHPUDFID-UHFFFAOYSA-N
MW1133.22 g/mol
LogP10.33
Rot. Bonds16

About 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(2-cyano-3,3-diphenylprop-2-enoic acid)

2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(2-cyano-3,3-diphenylprop-2-enoic acid) (PubChem CID 173081098) has the molecular formula C69H56N4O12 and a molecular weight of 1133.22 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(2-cyano-3,3-diphenylprop-2-enoic acid).

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(2-cyano-3,3-diphenylprop-2-enoic acid)
PubChem CID173081098
Molecular FormulaC69H56N4O12
Molecular Weight1133.22 g/mol
Exact Mass1132.39
IUPAC Name2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(2-cyano-3,3-diphenylprop-2-enoic acid)
SMILESN#CC(C(=O)O)=C(c1ccccc1)c1ccccc1.N#CC(C(=O)O)=C(c1ccccc1)c1ccccc1.N#CC(C(=O)O)=C(c1ccccc1)c1ccccc1.N#CC(C(=O)O)=C(c1ccccc1)c1ccccc1.OCC(CO)(CO)CO
InChIInChI=1S/4C16H11NO2.C5H12O4/c4*17-11-14(16(18)19)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13;6-1-5(2-7,3-8)4-9/h4*1-10H,(H,18,19);6-9H,1-4H2
InChIKeyTTYUQZQHPUDFID-UHFFFAOYSA-N
XLogP10.33
TPSA325.28 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms85
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001133.22
LogP ≤ 510.33
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-cyano-3,3-diphenylprop-2-enoic acid;ethyl 2-cyano-3,3-diphenylprop-2-enoate
CID 157233929
(E)-3-amino-2-cyano-3-phenylprop-2-enoic acid
CID 66601927
2-(2-hydroxyethoxy)ethyl 2-cyano-3,3-diphenylprop-2-enoate
CID 163457835
(Z)-3-amino-2-cyano-4-oxo-4-phenylbut-2-enoic acid
CID 87956362
2-(oxirane-2-carbonyl)-3,3-diphenylprop-2-enenitrile
CID 89207039
[3-[3-(2-cyano-3,3-diphenylprop-2-enoyl)oxy-2,2-dimethylpropoxy]-2,2-dimethylpropyl] 2-cyano-3,3-diphenylprop-2-enoate
CID 102208374
3-[2-(2-carbonochloridoyloxyethyl)phenyl]-2-cyano-3-phenylprop-2-enoic acid
CID 173370246
2-benzhydrylidene-3-oxobutanenitrile;ethane;2-methanidylbutane;tungsten(2+)
CID 158682313
[3-(2-cyano-3,3-diphenylprop-2-enoyl)oxyphenyl] 2-cyano-3,3-diphenylprop-2-enoate
CID 23110356
2-cyano-3,3-bis(4-propan-2-yloxyphenyl)prop-2-enoic acid
CID 70669576
(2-cyano-3,3-diphenylprop-2-enoyl) 4-oxopentanoate
CID 175544686
2,2-bis(hydroxymethyl)propane-1,3-diol;phthalic acid
CID 158388365

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(2-cyano-3,3-diphenylprop-2-enoic acid)?
The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(2-cyano-3,3-diphenylprop-2-enoic acid) (CID 173081098) is 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(2-cyano-3,3-diphenylprop-2-enoic acid).
What is the SMILES notation for 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(2-cyano-3,3-diphenylprop-2-enoic acid)?
The canonical SMILES for 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(2-cyano-3,3-diphenylprop-2-enoic acid) is N#CC(C(=O)O)=C(c1ccccc1)c1ccccc1.N#CC(C(=O)O)=C(c1ccccc1)c1ccccc1.N#CC(C(=O)O)=C(c1ccccc1)c1ccccc1.N#CC(C(=O)O)=C(c1ccccc1)c1ccccc1.OCC(CO)(CO)CO.
What is the InChIKey of 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(2-cyano-3,3-diphenylprop-2-enoic acid)?
The InChIKey is TTYUQZQHPUDFID-UHFFFAOYSA-N. The full InChI is InChI=1S/4C16H11NO2.C5H12O4/c4*17-11-14(16(18)19)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13;6-1-5(2-7,3-8)4-9/h4*1-10H,(H,18,19);6-9H,1-4H2.
What are the key properties of 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(2-cyano-3,3-diphenylprop-2-enoic acid)?
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(2-cyano-3,3-diphenylprop-2-enoic acid) has a molecular weight of 1133.22 g/mol, XLogP of 10.33, 16 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(2-cyano-3,3-diphenylprop-2-enoic acid) is sourced from PubChem (CID 173081098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).