4-(4-anthracen-9-ylbutoxy)benzonitrile

C25H21NO — CID 175778669

IUPAC4-(4-anthracen-9-ylbutoxy)benzonitrile
SMILESN#Cc1ccc(OCCCCc2c3ccccc3cc3ccccc23)cc1
InChIInChI=1S/C25H21NO/c26-18-19-12-14-22(15-13-19)27-16-6-5-11-25-23-9-3-1-7-20(23)17-21-8-2-4-10-24(21)25/h1-4,7-10,12-15,17H,5-6,11,16H2
InChIKeyXKRVSOIIKZDGAS-UHFFFAOYSA-N
MW351.45 g/mol
LogP6.27
Rot. Bonds6

About 4-(4-anthracen-9-ylbutoxy)benzonitrile

4-(4-anthracen-9-ylbutoxy)benzonitrile (PubChem CID 175778669) has the molecular formula C25H21NO and a molecular weight of 351.45 g/mol. Its IUPAC name is 4-(4-anthracen-9-ylbutoxy)benzonitrile.

Molecular Properties

Compound Name4-(4-anthracen-9-ylbutoxy)benzonitrile
PubChem CID175778669
Molecular FormulaC25H21NO
Molecular Weight351.45 g/mol
Exact Mass351.16
IUPAC Name4-(4-anthracen-9-ylbutoxy)benzonitrile
SMILESN#Cc1ccc(OCCCCc2c3ccccc3cc3ccccc23)cc1
InChIInChI=1S/C25H21NO/c26-18-19-12-14-22(15-13-19)27-16-6-5-11-25-23-9-3-1-7-20(23)17-21-8-2-4-10-24(21)25/h1-4,7-10,12-15,17H,5-6,11,16H2
InChIKeyXKRVSOIIKZDGAS-UHFFFAOYSA-N
XLogP6.27
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.45
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

4-[4-[7-[4-[4-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenyl]benzonitrile
CID 15322371
4-[4-[7-[2-[7-[4-[4-[7-[2-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenoxy]heptoxy]phenyl]benzonitrile
CID 102084171
4-[3-(2,6-dibromophenoxy)propoxy]benzonitrile
CID 43289580
3-anthracen-9-ylpropanenitrile
CID 14069397
4-[4-[11-[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxyundecoxy]phenyl]benzonitrile
CID 53496140
[3-anthracen-9-yl-1-(4-cyanophenyl)propyl]sulfanium tetrafluoroborate
CID 23047984
4-[3-(3-methylphenoxy)propoxy]benzonitrile
CID 43213922
4-(5-hydroxypentoxy)benzonitrile
CID 62228630
4-decoxybenzonitrile
CID 19021371
4-[2-(2-methylquinazolin-4-yl)sulfanylethoxy]benzonitrile
CID 112774810
CID 88918404
CID 88918404
3-anthracen-9-ylpropylphosphane
CID 155025823

Frequently Asked Questions

What is the IUPAC name of 4-(4-anthracen-9-ylbutoxy)benzonitrile?
The IUPAC name of 4-(4-anthracen-9-ylbutoxy)benzonitrile (CID 175778669) is 4-(4-anthracen-9-ylbutoxy)benzonitrile.
What is the SMILES notation for 4-(4-anthracen-9-ylbutoxy)benzonitrile?
The canonical SMILES for 4-(4-anthracen-9-ylbutoxy)benzonitrile is N#Cc1ccc(OCCCCc2c3ccccc3cc3ccccc23)cc1.
What is the InChIKey of 4-(4-anthracen-9-ylbutoxy)benzonitrile?
The InChIKey is XKRVSOIIKZDGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO/c26-18-19-12-14-22(15-13-19)27-16-6-5-11-25-23-9-3-1-7-20(23)17-21-8-2-4-10-24(21)25/h1-4,7-10,12-15,17H,5-6,11,16H2.
What are the key properties of 4-(4-anthracen-9-ylbutoxy)benzonitrile?
4-(4-anthracen-9-ylbutoxy)benzonitrile has a molecular weight of 351.45 g/mol, XLogP of 6.27, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-anthracen-9-ylbutoxy)benzonitrile is sourced from PubChem (CID 175778669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).