4-phenanthren-9-ylbenzonitrile

C21H13N — CID 89027020

IUPAC4-phenanthren-9-ylbenzonitrile
SMILESN#Cc1ccc(-c2cc3ccccc3c3ccccc23)cc1
InChIInChI=1S/C21H13N/c22-14-15-9-11-16(12-10-15)21-13-17-5-1-2-6-18(17)19-7-3-4-8-20(19)21/h1-13H
InChIKeyXQRPXNBOIJSDRJ-UHFFFAOYSA-N
MW279.34 g/mol
LogP5.53
Rot. Bonds1

About 4-phenanthren-9-ylbenzonitrile

4-phenanthren-9-ylbenzonitrile (PubChem CID 89027020) has the molecular formula C21H13N and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-phenanthren-9-ylbenzonitrile.

Molecular Properties

Compound Name4-phenanthren-9-ylbenzonitrile
PubChem CID89027020
Molecular FormulaC21H13N
Molecular Weight279.34 g/mol
Exact Mass279.10
IUPAC Name4-phenanthren-9-ylbenzonitrile
SMILESN#Cc1ccc(-c2cc3ccccc3c3ccccc23)cc1
InChIInChI=1S/C21H13N/c22-14-15-9-11-16(12-10-15)21-13-17-5-1-2-6-18(17)19-7-3-4-8-20(19)21/h1-13H
InChIKeyXQRPXNBOIJSDRJ-UHFFFAOYSA-N
XLogP5.53
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.34
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-[3,6,8-tri(phenanthren-9-yl)pyren-1-yl]benzonitrile
CID 59391266
4-anthracen-1-ylbenzonitrile
CID 151714314
4-[4-[N-(4-carbazol-9-ylphenyl)-4-(4-phenanthren-9-ylphenyl)anilino]phenyl]benzonitrile
CID 146580569
4-[3-(2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl)-5-phenanthren-9-ylphenyl]benzonitrile
CID 155711991
9-[4-[2,3,4,5,6-pentakis(4-phenanthren-9-ylphenyl)phenyl]phenyl]phenanthrene
CID 23530038
6-chrysen-6-ylnaphthalene-2-carbonitrile
CID 89027108
4-[1,3-bis(4-phenylphenyl)phenanthren-9-yl]benzonitrile
CID 148995684
4-[3-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]naphthalen-1-yl]benzonitrile
CID 146653715
9-[3,5-di(phenanthren-9-yl)phenyl]phenanthrene
CID 11801830
4-[3-[12-[3-(4-cyanophenyl)phenyl]chrysen-6-yl]phenyl]benzonitrile
CID 89036157
9-[4-[2-(2-phenylphenyl)ethynyl]phenyl]phenanthrene
CID 59629281
4-[12-(4-isocyanophenyl)chrysen-6-yl]benzonitrile
CID 89027091

Frequently Asked Questions

What is the IUPAC name of 4-phenanthren-9-ylbenzonitrile?
The IUPAC name of 4-phenanthren-9-ylbenzonitrile (CID 89027020) is 4-phenanthren-9-ylbenzonitrile.
What is the SMILES notation for 4-phenanthren-9-ylbenzonitrile?
The canonical SMILES for 4-phenanthren-9-ylbenzonitrile is N#Cc1ccc(-c2cc3ccccc3c3ccccc23)cc1.
What is the InChIKey of 4-phenanthren-9-ylbenzonitrile?
The InChIKey is XQRPXNBOIJSDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N/c22-14-15-9-11-16(12-10-15)21-13-17-5-1-2-6-18(17)19-7-3-4-8-20(19)21/h1-13H.
What are the key properties of 4-phenanthren-9-ylbenzonitrile?
4-phenanthren-9-ylbenzonitrile has a molecular weight of 279.34 g/mol, XLogP of 5.53, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenanthren-9-ylbenzonitrile is sourced from PubChem (CID 89027020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).