4-chloro-2-phenyl-6-triphenylen-1-ylbenzonitrile

C31H18ClN — CID 176994508

IUPAC4-chloro-2-phenyl-6-triphenylen-1-ylbenzonitrile
SMILESN#Cc1c(-c2ccccc2)cc(Cl)cc1-c1cccc2c3ccccc3c3ccccc3c12
InChIInChI=1S/C31H18ClN/c32-21-17-28(20-9-2-1-3-10-20)30(19-33)29(18-21)27-16-8-15-26-24-12-5-4-11-22(24)23-13-6-7-14-25(23)31(26)27/h1-18H
InChIKeyLTVRNYZNTWKUDB-UHFFFAOYSA-N
MW439.95 g/mol
LogP9.01
Rot. Bonds2

About 4-chloro-2-phenyl-6-triphenylen-1-ylbenzonitrile

4-chloro-2-phenyl-6-triphenylen-1-ylbenzonitrile (PubChem CID 176994508) has the molecular formula C31H18ClN and a molecular weight of 439.95 g/mol. Its IUPAC name is 4-chloro-2-phenyl-6-triphenylen-1-ylbenzonitrile.

Molecular Properties

Compound Name4-chloro-2-phenyl-6-triphenylen-1-ylbenzonitrile
PubChem CID176994508
Molecular FormulaC31H18ClN
Molecular Weight439.95 g/mol
Exact Mass439.11
IUPAC Name4-chloro-2-phenyl-6-triphenylen-1-ylbenzonitrile
SMILESN#Cc1c(-c2ccccc2)cc(Cl)cc1-c1cccc2c3ccccc3c3ccccc3c12
InChIInChI=1S/C31H18ClN/c32-21-17-28(20-9-2-1-3-10-20)30(19-33)29(18-21)27-16-8-15-26-24-12-5-4-11-22(24)23-13-6-7-14-25(23)31(26)27/h1-18H
InChIKeyLTVRNYZNTWKUDB-UHFFFAOYSA-N
XLogP9.01
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.95
LogP ≤ 59.01
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

2-[2-cyano-3-(2-phenylphenyl)phenyl]-6-(2-phenylphenyl)benzonitrile
CID 58954300
4-chloro-2-dibenzofuran-3-yl-6-(4-phenylphenyl)benzonitrile
CID 176994569
1-(3,5-dichlorophenyl)triphenylene
CID 156653515
4,6-di(dibenzofuran-1-yl)-2-phenylbenzene-1,3-dicarbonitrile
CID 146354460
4-dibenzothiophen-1-yl-6-dibenzothiophen-3-yl-2-phenylbenzene-1,3-dicarbonitrile
CID 146354814
4,6-diphenyl-2-[3-(2-phenylphenyl)-2-triphenylen-1-ylphenyl]pyrimidine
CID 166134538
5-(2-phenylphenyl)benzene-1,3-dicarbonitrile
CID 126496791
4-[6-(3-cyanophenyl)dibenzofuran-4-yl]-2,6-diphenylbenzonitrile
CID 176994431
2,6-diphenyl-4-propan-2-ylbenzonitrile
CID 139441487
1-(2,6-diphenylphenyl)-3-triphenylen-1-yl-2-benzothiophene
CID 156553113
3-[2-(2,3-dicyanophenyl)-3-phenylphenyl]benzene-1,2-dicarbonitrile
CID 175992914
1-(2-phenylanthracen-1-yl)triphenylene
CID 166545008

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-phenyl-6-triphenylen-1-ylbenzonitrile?
The IUPAC name of 4-chloro-2-phenyl-6-triphenylen-1-ylbenzonitrile (CID 176994508) is 4-chloro-2-phenyl-6-triphenylen-1-ylbenzonitrile.
What is the SMILES notation for 4-chloro-2-phenyl-6-triphenylen-1-ylbenzonitrile?
The canonical SMILES for 4-chloro-2-phenyl-6-triphenylen-1-ylbenzonitrile is N#Cc1c(-c2ccccc2)cc(Cl)cc1-c1cccc2c3ccccc3c3ccccc3c12.
What is the InChIKey of 4-chloro-2-phenyl-6-triphenylen-1-ylbenzonitrile?
The InChIKey is LTVRNYZNTWKUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18ClN/c32-21-17-28(20-9-2-1-3-10-20)30(19-33)29(18-21)27-16-8-15-26-24-12-5-4-11-22(24)23-13-6-7-14-25(23)31(26)27/h1-18H.
What are the key properties of 4-chloro-2-phenyl-6-triphenylen-1-ylbenzonitrile?
4-chloro-2-phenyl-6-triphenylen-1-ylbenzonitrile has a molecular weight of 439.95 g/mol, XLogP of 9.01, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-phenyl-6-triphenylen-1-ylbenzonitrile is sourced from PubChem (CID 176994508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).