3-(triphenylen-2-ylmethyl)benzonitrile

C26H17N — CID 153329231

IUPAC3-(triphenylen-2-ylmethyl)benzonitrile
SMILESN#Cc1cccc(Cc2ccc3c4ccccc4c4ccccc4c3c2)c1
InChIInChI=1S/C26H17N/c27-17-20-7-5-6-18(15-20)14-19-12-13-25-23-10-2-1-8-21(23)22-9-3-4-11-24(22)26(25)16-19/h1-13,15-16H,14H2
InChIKeyNJQFZLUVYPVFDT-UHFFFAOYSA-N
MW343.43 g/mol
LogP6.61
Rot. Bonds2

About 3-(triphenylen-2-ylmethyl)benzonitrile

3-(triphenylen-2-ylmethyl)benzonitrile (PubChem CID 153329231) has the molecular formula C26H17N and a molecular weight of 343.43 g/mol. Its IUPAC name is 3-(triphenylen-2-ylmethyl)benzonitrile.

Molecular Properties

Compound Name3-(triphenylen-2-ylmethyl)benzonitrile
PubChem CID153329231
Molecular FormulaC26H17N
Molecular Weight343.43 g/mol
Exact Mass343.14
IUPAC Name3-(triphenylen-2-ylmethyl)benzonitrile
SMILESN#Cc1cccc(Cc2ccc3c4ccccc4c4ccccc4c3c2)c1
InChIInChI=1S/C26H17N/c27-17-20-7-5-6-18(15-20)14-19-12-13-25-23-10-2-1-8-21(23)22-9-3-4-11-24(22)26(25)16-19/h1-13,15-16H,14H2
InChIKeyNJQFZLUVYPVFDT-UHFFFAOYSA-N
XLogP6.61
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.43
LogP ≤ 56.61
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

3-[[4-(iodomethyl)phenyl]methyl]benzonitrile
CID 57438401
3-[(4-methoxyphenyl)methyl]benzonitrile
CID 126697146
3-(phosphanylmethyl)benzonitrile
CID 143041927
3-[amino(dideuterio)methyl]benzonitrile
CID 175940436
zinc 3-(bromomethyl)benzonitrile
CID 18999076
3-[(dibenzylamino)methyl]benzonitrile
CID 39161516
3-[(5-amino-3-pyridinyl)methyl]benzonitrile
CID 25137340
10-benzylphenanthrene-2-carbonitrile
CID 162401077
3-propylbenzonitrile
CID 18415311
3-(2-hydroxyethyl)benzonitrile
CID 14926727
3-[2-(4-hydroxyphenyl)ethyl]benzonitrile
CID 46195954
3-[2-(4-bromophenyl)ethyl]benzonitrile
CID 71384938

Frequently Asked Questions

What is the IUPAC name of 3-(triphenylen-2-ylmethyl)benzonitrile?
The IUPAC name of 3-(triphenylen-2-ylmethyl)benzonitrile (CID 153329231) is 3-(triphenylen-2-ylmethyl)benzonitrile.
What is the SMILES notation for 3-(triphenylen-2-ylmethyl)benzonitrile?
The canonical SMILES for 3-(triphenylen-2-ylmethyl)benzonitrile is N#Cc1cccc(Cc2ccc3c4ccccc4c4ccccc4c3c2)c1.
What is the InChIKey of 3-(triphenylen-2-ylmethyl)benzonitrile?
The InChIKey is NJQFZLUVYPVFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17N/c27-17-20-7-5-6-18(15-20)14-19-12-13-25-23-10-2-1-8-21(23)22-9-3-4-11-24(22)26(25)16-19/h1-13,15-16H,14H2.
What are the key properties of 3-(triphenylen-2-ylmethyl)benzonitrile?
3-(triphenylen-2-ylmethyl)benzonitrile has a molecular weight of 343.43 g/mol, XLogP of 6.61, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(triphenylen-2-ylmethyl)benzonitrile is sourced from PubChem (CID 153329231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).