bis(3-hydroxybenzonitrile);4-(2-pyridin-4-ylethyl)pyridine

C26H22N4O2 — CID 139038966

IUPACbis(3-hydroxybenzonitrile);4-(2-pyridin-4-ylethyl)pyridine
SMILESN#Cc1cccc(O)c1.N#Cc1cccc(O)c1.c1cc(CCc2ccncc2)ccn1
InChIInChI=1S/C12H12N2.2C7H5NO/c1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;2*8-5-6-2-1-3-7(9)4-6/h3-10H,1-2H2;2*1-4,9H
InChIKeyVWSRYEBUBCMUQQ-UHFFFAOYSA-N
MW422.49 g/mol
LogP4.79
Rot. Bonds3

About bis(3-hydroxybenzonitrile);4-(2-pyridin-4-ylethyl)pyridine

bis(3-hydroxybenzonitrile);4-(2-pyridin-4-ylethyl)pyridine (PubChem CID 139038966) has the molecular formula C26H22N4O2 and a molecular weight of 422.49 g/mol. Its IUPAC name is bis(3-hydroxybenzonitrile);4-(2-pyridin-4-ylethyl)pyridine.

Molecular Properties

Compound Namebis(3-hydroxybenzonitrile);4-(2-pyridin-4-ylethyl)pyridine
PubChem CID139038966
Molecular FormulaC26H22N4O2
Molecular Weight422.49 g/mol
Exact Mass422.17
IUPAC Namebis(3-hydroxybenzonitrile);4-(2-pyridin-4-ylethyl)pyridine
SMILESN#Cc1cccc(O)c1.N#Cc1cccc(O)c1.c1cc(CCc2ccncc2)ccn1
InChIInChI=1S/C12H12N2.2C7H5NO/c1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;2*8-5-6-2-1-3-7(9)4-6/h3-10H,1-2H2;2*1-4,9H
InChIKeyVWSRYEBUBCMUQQ-UHFFFAOYSA-N
XLogP4.79
TPSA113.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[5-(3-Hydroxyphenyl)pyridin-2-yl]phenol
CID 25093398
4''-(1-(Pyridin-4-yl)propyl)biphenyl-3-ol
CID 46854448
4''-(2-Methyl-1-(pyridin-4-yl)propyl)biphenyl-3-ol
CID 46854449
4''-(Pyridin-4-ylmethyl)biphenyl-3-ol
CID 46901446
6-[4-(Pyridin-4-ylmethyl)phenyl]naphthalen-2-ol
CID 46901929
4-[5-(4-Hydroxyphenyl)-3-pyridinyl]phenol
CID 10422855
4''-(2-Methyl-1-(pyridin-4-yl)prop-1-enyl)biphenyl-3-ol
CID 46854605
4''-(2-Methyl-1-(pyridin-4-yl)prop-1-enyl)biphenyl-3,4-diol
CID 46854608
3-(4-Hydroxybenzylidene)anabaseine
CID 135530053
3-[2-(2-Pyridinyl)ethyl]phenol
CID 226651
3-(2-(4-Pyridinyl)vinyl)phenol
CID 642813
3-(4-Phenyl-6-pyridin-4-yl-2-pyridinyl)phenol
CID 46861757

Frequently Asked Questions

What is the IUPAC name of bis(3-hydroxybenzonitrile);4-(2-pyridin-4-ylethyl)pyridine?
The IUPAC name of bis(3-hydroxybenzonitrile);4-(2-pyridin-4-ylethyl)pyridine (CID 139038966) is bis(3-hydroxybenzonitrile);4-(2-pyridin-4-ylethyl)pyridine.
What is the SMILES notation for bis(3-hydroxybenzonitrile);4-(2-pyridin-4-ylethyl)pyridine?
The canonical SMILES for bis(3-hydroxybenzonitrile);4-(2-pyridin-4-ylethyl)pyridine is N#Cc1cccc(O)c1.N#Cc1cccc(O)c1.c1cc(CCc2ccncc2)ccn1.
What is the InChIKey of bis(3-hydroxybenzonitrile);4-(2-pyridin-4-ylethyl)pyridine?
The InChIKey is VWSRYEBUBCMUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2.2C7H5NO/c1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;2*8-5-6-2-1-3-7(9)4-6/h3-10H,1-2H2;2*1-4,9H.
What are the key properties of bis(3-hydroxybenzonitrile);4-(2-pyridin-4-ylethyl)pyridine?
bis(3-hydroxybenzonitrile);4-(2-pyridin-4-ylethyl)pyridine has a molecular weight of 422.49 g/mol, XLogP of 4.79, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-hydroxybenzonitrile);4-(2-pyridin-4-ylethyl)pyridine is sourced from PubChem (CID 139038966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).