tetrakis(2-(2-oxo-1-phenyl-5-pyridin-2-yl-3-pyridinyl)benzonitrile);trihydrate

C92H66N12O7 — CID 70679123

IUPACtetrakis(2-(2-oxo-1-phenyl-5-pyridin-2-yl-3-pyridinyl)benzonitrile);trihydrate
SMILESN#Cc1ccccc1-c1cc(-c2ccccn2)cn(-c2ccccc2)c1=O.N#Cc1ccccc1-c1cc(-c2ccccn2)cn(-c2ccccc2)c1=O.N#Cc1ccccc1-c1cc(-c2ccccn2)cn(-c2ccccc2)c1=O.N#Cc1ccccc1-c1cc(-c2ccccn2)cn(-c2ccccc2)c1=O.O.O.O
InChIInChI=1S/4C23H15N3O.3H2O/c4*24-15-17-8-4-5-11-20(17)21-14-18(22-12-6-7-13-25-22)16-26(23(21)27)19-9-2-1-3-10-19;;;/h4*1-14,16H;3*1H2
InChIKeyPDWMJDKMSASBNE-UHFFFAOYSA-N
MW1451.62 g/mol
LogP15.28
Rot. Bonds12

About tetrakis(2-(2-oxo-1-phenyl-5-pyridin-2-yl-3-pyridinyl)benzonitrile);trihydrate

tetrakis(2-(2-oxo-1-phenyl-5-pyridin-2-yl-3-pyridinyl)benzonitrile);trihydrate (PubChem CID 70679123) has the molecular formula C92H66N12O7 and a molecular weight of 1451.62 g/mol. Its IUPAC name is tetrakis(2-(2-oxo-1-phenyl-5-pyridin-2-yl-3-pyridinyl)benzonitrile);trihydrate.

Molecular Properties

Compound Nametetrakis(2-(2-oxo-1-phenyl-5-pyridin-2-yl-3-pyridinyl)benzonitrile);trihydrate
PubChem CID70679123
Molecular FormulaC92H66N12O7
Molecular Weight1451.62 g/mol
Exact Mass1450.52
IUPAC Nametetrakis(2-(2-oxo-1-phenyl-5-pyridin-2-yl-3-pyridinyl)benzonitrile);trihydrate
SMILESN#Cc1ccccc1-c1cc(-c2ccccn2)cn(-c2ccccc2)c1=O.N#Cc1ccccc1-c1cc(-c2ccccn2)cn(-c2ccccc2)c1=O.N#Cc1ccccc1-c1cc(-c2ccccn2)cn(-c2ccccc2)c1=O.N#Cc1ccccc1-c1cc(-c2ccccn2)cn(-c2ccccc2)c1=O.O.O.O
InChIInChI=1S/4C23H15N3O.3H2O/c4*24-15-17-8-4-5-11-20(17)21-14-18(22-12-6-7-13-25-22)16-26(23(21)27)19-9-2-1-3-10-19;;;/h4*1-14,16H;3*1H2
InChIKeyPDWMJDKMSASBNE-UHFFFAOYSA-N
XLogP15.28
TPSA329.22 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001451.62
LogP ≤ 515.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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Frequently Asked Questions

What is the IUPAC name of tetrakis(2-(2-oxo-1-phenyl-5-pyridin-2-yl-3-pyridinyl)benzonitrile);trihydrate?
The IUPAC name of tetrakis(2-(2-oxo-1-phenyl-5-pyridin-2-yl-3-pyridinyl)benzonitrile);trihydrate (CID 70679123) is tetrakis(2-(2-oxo-1-phenyl-5-pyridin-2-yl-3-pyridinyl)benzonitrile);trihydrate.
What is the SMILES notation for tetrakis(2-(2-oxo-1-phenyl-5-pyridin-2-yl-3-pyridinyl)benzonitrile);trihydrate?
The canonical SMILES for tetrakis(2-(2-oxo-1-phenyl-5-pyridin-2-yl-3-pyridinyl)benzonitrile);trihydrate is N#Cc1ccccc1-c1cc(-c2ccccn2)cn(-c2ccccc2)c1=O.N#Cc1ccccc1-c1cc(-c2ccccn2)cn(-c2ccccc2)c1=O.N#Cc1ccccc1-c1cc(-c2ccccn2)cn(-c2ccccc2)c1=O.N#Cc1ccccc1-c1cc(-c2ccccn2)cn(-c2ccccc2)c1=O.O.O.O.
What is the InChIKey of tetrakis(2-(2-oxo-1-phenyl-5-pyridin-2-yl-3-pyridinyl)benzonitrile);trihydrate?
The InChIKey is PDWMJDKMSASBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/4C23H15N3O.3H2O/c4*24-15-17-8-4-5-11-20(17)21-14-18(22-12-6-7-13-25-22)16-26(23(21)27)19-9-2-1-3-10-19;;;/h4*1-14,16H;3*1H2.
What are the key properties of tetrakis(2-(2-oxo-1-phenyl-5-pyridin-2-yl-3-pyridinyl)benzonitrile);trihydrate?
tetrakis(2-(2-oxo-1-phenyl-5-pyridin-2-yl-3-pyridinyl)benzonitrile);trihydrate has a molecular weight of 1451.62 g/mol, XLogP of 15.28, 12 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2-(2-oxo-1-phenyl-5-pyridin-2-yl-3-pyridinyl)benzonitrile);trihydrate is sourced from PubChem (CID 70679123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).