4-[10-[4-(1,2,2-triphenylethenyl)phenyl]anthracen-9-yl]benzonitrile

C47H31N — CID 138552651

IUPAC4-[10-[4-(1,2,2-triphenylethenyl)phenyl]anthracen-9-yl]benzonitrile
SMILESN#Cc1ccc(-c2c3ccccc3c(-c3ccc(C(=C(c4ccccc4)c4ccccc4)c4ccccc4)cc3)c3ccccc23)cc1
InChIInChI=1S/C47H31N/c48-32-33-24-26-38(27-25-33)46-40-20-10-12-22-42(40)47(43-23-13-11-21-41(43)46)39-30-28-37(29-31-39)45(36-18-8-3-9-19-36)44(34-14-4-1-5-15-34)35-16-6-2-7-17-35/h1-31H
InChIKeyPYQBHJCFPQSTQZ-UHFFFAOYSA-N
MW609.77 g/mol
LogP12.21
Rot. Bonds6

About 4-[10-[4-(1,2,2-triphenylethenyl)phenyl]anthracen-9-yl]benzonitrile

4-[10-[4-(1,2,2-triphenylethenyl)phenyl]anthracen-9-yl]benzonitrile (PubChem CID 138552651) has the molecular formula C47H31N and a molecular weight of 609.77 g/mol. Its IUPAC name is 4-[10-[4-(1,2,2-triphenylethenyl)phenyl]anthracen-9-yl]benzonitrile.

Molecular Properties

Compound Name4-[10-[4-(1,2,2-triphenylethenyl)phenyl]anthracen-9-yl]benzonitrile
PubChem CID138552651
Molecular FormulaC47H31N
Molecular Weight609.77 g/mol
Exact Mass609.25
IUPAC Name4-[10-[4-(1,2,2-triphenylethenyl)phenyl]anthracen-9-yl]benzonitrile
SMILESN#Cc1ccc(-c2c3ccccc3c(-c3ccc(C(=C(c4ccccc4)c4ccccc4)c4ccccc4)cc3)c3ccccc23)cc1
InChIInChI=1S/C47H31N/c48-32-33-24-26-38(27-25-33)46-40-20-10-12-22-42(40)47(43-23-13-11-21-41(43)46)39-30-28-37(29-31-39)45(36-18-8-3-9-19-36)44(34-14-4-1-5-15-34)35-16-6-2-7-17-35/h1-31H
InChIKeyPYQBHJCFPQSTQZ-UHFFFAOYSA-N
XLogP12.21
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.77
LogP ≤ 512.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]benzonitrile
CID 23579757
4-[2,3,4-tris(4-cyanophenyl)-5-(1,2,2-triphenylethenyl)phenyl]benzonitrile
CID 141493986
4-[4-[10-(4-chlorophenyl)anthracen-9-yl]phenyl]benzonitrile
CID 169275226
4-[6-(4-cyanophenyl)-9,10-diphenylanthracen-2-yl]benzonitrile
CID 89036096
4-(6,9,10-triphenylanthracen-2-yl)benzonitrile
CID 89026925
4-[2-[4-[10-[4-[1,2-diphenyl-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]anthracen-9-yl]phenyl]-1,2-diphenylethenyl]-N,N-diphenylaniline
CID 72511527
4-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]benzonitrile
CID 155456746
3-[4-(1,2,2-triphenylethenyl)phenyl]benzonitrile
CID 139203949
4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]benzonitrile
CID 102136380
4-(1-phenylethenyl)benzonitrile
CID 11977035
4-[10-[4-(4-phenyl-6-pyridin-3-yl-1,3,5-triazin-2-yl)phenyl]phenanthren-9-yl]benzonitrile
CID 171588857
3-(10-phenylanthracen-9-yl)benzonitrile
CID 89026886

Frequently Asked Questions

What is the IUPAC name of 4-[10-[4-(1,2,2-triphenylethenyl)phenyl]anthracen-9-yl]benzonitrile?
The IUPAC name of 4-[10-[4-(1,2,2-triphenylethenyl)phenyl]anthracen-9-yl]benzonitrile (CID 138552651) is 4-[10-[4-(1,2,2-triphenylethenyl)phenyl]anthracen-9-yl]benzonitrile.
What is the SMILES notation for 4-[10-[4-(1,2,2-triphenylethenyl)phenyl]anthracen-9-yl]benzonitrile?
The canonical SMILES for 4-[10-[4-(1,2,2-triphenylethenyl)phenyl]anthracen-9-yl]benzonitrile is N#Cc1ccc(-c2c3ccccc3c(-c3ccc(C(=C(c4ccccc4)c4ccccc4)c4ccccc4)cc3)c3ccccc23)cc1.
What is the InChIKey of 4-[10-[4-(1,2,2-triphenylethenyl)phenyl]anthracen-9-yl]benzonitrile?
The InChIKey is PYQBHJCFPQSTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31N/c48-32-33-24-26-38(27-25-33)46-40-20-10-12-22-42(40)47(43-23-13-11-21-41(43)46)39-30-28-37(29-31-39)45(36-18-8-3-9-19-36)44(34-14-4-1-5-15-34)35-16-6-2-7-17-35/h1-31H.
What are the key properties of 4-[10-[4-(1,2,2-triphenylethenyl)phenyl]anthracen-9-yl]benzonitrile?
4-[10-[4-(1,2,2-triphenylethenyl)phenyl]anthracen-9-yl]benzonitrile has a molecular weight of 609.77 g/mol, XLogP of 12.21, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10-[4-(1,2,2-triphenylethenyl)phenyl]anthracen-9-yl]benzonitrile is sourced from PubChem (CID 138552651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).