4-[4-[10-(4-chlorophenyl)anthracen-9-yl]phenyl]benzonitrile

C33H20ClN — CID 169275226

IUPAC4-[4-[10-(4-chlorophenyl)anthracen-9-yl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-c3c4ccccc4c(-c4ccc(Cl)cc4)c4ccccc34)cc2)cc1
InChIInChI=1S/C33H20ClN/c34-27-19-17-26(18-20-27)33-30-7-3-1-5-28(30)32(29-6-2-4-8-31(29)33)25-15-13-24(14-16-25)23-11-9-22(21-35)10-12-23/h1-20H
InChIKeyPHWQVLSTURRPEN-UHFFFAOYSA-N
MW465.98 g/mol
LogP9.52
Rot. Bonds3

About 4-[4-[10-(4-chlorophenyl)anthracen-9-yl]phenyl]benzonitrile

4-[4-[10-(4-chlorophenyl)anthracen-9-yl]phenyl]benzonitrile (PubChem CID 169275226) has the molecular formula C33H20ClN and a molecular weight of 465.98 g/mol. Its IUPAC name is 4-[4-[10-(4-chlorophenyl)anthracen-9-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[10-(4-chlorophenyl)anthracen-9-yl]phenyl]benzonitrile
PubChem CID169275226
Molecular FormulaC33H20ClN
Molecular Weight465.98 g/mol
Exact Mass465.13
IUPAC Name4-[4-[10-(4-chlorophenyl)anthracen-9-yl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-c3c4ccccc4c(-c4ccc(Cl)cc4)c4ccccc34)cc2)cc1
InChIInChI=1S/C33H20ClN/c34-27-19-17-26(18-20-27)33-30-7-3-1-5-28(30)32(29-6-2-4-8-31(29)33)25-15-13-24(14-16-25)23-11-9-22(21-35)10-12-23/h1-20H
InChIKeyPHWQVLSTURRPEN-UHFFFAOYSA-N
XLogP9.52
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.98
LogP ≤ 59.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]benzonitrile
CID 23579757
4-[6-(4-cyanophenyl)-9,10-diphenylanthracen-2-yl]benzonitrile
CID 89036096
4-(6,9,10-triphenylanthracen-2-yl)benzonitrile
CID 89026925
4-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]benzonitrile
CID 155456746
4-[10-[4-(1,2,2-triphenylethenyl)phenyl]anthracen-9-yl]benzonitrile
CID 138552651
4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]benzonitrile
CID 102136380
azulene-6-carbonitrile
CID 91533837
4-[4-(2-phenylphenyl)-6-[4-[10-(4-phenylphenyl)anthracen-9-yl]naphthalen-1-yl]-1,3,5-triazin-2-yl]benzonitrile
CID 156547530
5-(4-chlorophenyl)benzene-1,3-dicarbonitrile
CID 142726083
4-[2,3-bis(4-cyanophenyl)phenyl]benzonitrile
CID 66870651
4-[4-(2-bromonaphthalen-1-yl)phenyl]benzonitrile
CID 139525986
4-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]benzonitrile
CID 140824444

Frequently Asked Questions

What is the IUPAC name of 4-[4-[10-(4-chlorophenyl)anthracen-9-yl]phenyl]benzonitrile?
The IUPAC name of 4-[4-[10-(4-chlorophenyl)anthracen-9-yl]phenyl]benzonitrile (CID 169275226) is 4-[4-[10-(4-chlorophenyl)anthracen-9-yl]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[10-(4-chlorophenyl)anthracen-9-yl]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[10-(4-chlorophenyl)anthracen-9-yl]phenyl]benzonitrile is N#Cc1ccc(-c2ccc(-c3c4ccccc4c(-c4ccc(Cl)cc4)c4ccccc34)cc2)cc1.
What is the InChIKey of 4-[4-[10-(4-chlorophenyl)anthracen-9-yl]phenyl]benzonitrile?
The InChIKey is PHWQVLSTURRPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20ClN/c34-27-19-17-26(18-20-27)33-30-7-3-1-5-28(30)32(29-6-2-4-8-31(29)33)25-15-13-24(14-16-25)23-11-9-22(21-35)10-12-23/h1-20H.
What are the key properties of 4-[4-[10-(4-chlorophenyl)anthracen-9-yl]phenyl]benzonitrile?
4-[4-[10-(4-chlorophenyl)anthracen-9-yl]phenyl]benzonitrile has a molecular weight of 465.98 g/mol, XLogP of 9.52, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[10-(4-chlorophenyl)anthracen-9-yl]phenyl]benzonitrile is sourced from PubChem (CID 169275226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).