2-[3-(9,10-diphenylanthracen-2-yl)phenyl]-9-phenyl-1,10-phenanthroline-5,6-dicarbonitrile

C52H30N4 — CID 89014540

IUPAC2-[3-(9,10-diphenylanthracen-2-yl)phenyl]-9-phenyl-1,10-phenanthroline-5,6-dicarbonitrile
SMILESN#Cc1c(C#N)c2ccc(-c3cccc(-c4ccc5c(-c6ccccc6)c6ccccc6c(-c6ccccc6)c5c4)c3)nc2c2nc(-c3ccccc3)ccc12
InChIInChI=1S/C52H30N4/c53-31-45-42-25-27-47(33-13-4-1-5-14-33)55-51(42)52-43(46(45)32-54)26-28-48(56-52)38-20-12-19-36(29-38)37-23-24-41-44(30-37)50(35-17-8-3-9-18-35)40-22-11-10-21-39(40)49(41)34-15-6-2-7-16-34/h1-30H
InChIKeyLYQHNKVKLCNUTO-UHFFFAOYSA-N
MW710.84 g/mol
LogP13.17
Rot. Bonds5

About 2-[3-(9,10-diphenylanthracen-2-yl)phenyl]-9-phenyl-1,10-phenanthroline-5,6-dicarbonitrile

2-[3-(9,10-diphenylanthracen-2-yl)phenyl]-9-phenyl-1,10-phenanthroline-5,6-dicarbonitrile (PubChem CID 89014540) has the molecular formula C52H30N4 and a molecular weight of 710.84 g/mol. Its IUPAC name is 2-[3-(9,10-diphenylanthracen-2-yl)phenyl]-9-phenyl-1,10-phenanthroline-5,6-dicarbonitrile.

Molecular Properties

Compound Name2-[3-(9,10-diphenylanthracen-2-yl)phenyl]-9-phenyl-1,10-phenanthroline-5,6-dicarbonitrile
PubChem CID89014540
Molecular FormulaC52H30N4
Molecular Weight710.84 g/mol
Exact Mass710.25
IUPAC Name2-[3-(9,10-diphenylanthracen-2-yl)phenyl]-9-phenyl-1,10-phenanthroline-5,6-dicarbonitrile
SMILESN#Cc1c(C#N)c2ccc(-c3cccc(-c4ccc5c(-c6ccccc6)c6ccccc6c(-c6ccccc6)c5c4)c3)nc2c2nc(-c3ccccc3)ccc12
InChIInChI=1S/C52H30N4/c53-31-45-42-25-27-47(33-13-4-1-5-14-33)55-51(42)52-43(46(45)32-54)26-28-48(56-52)38-20-12-19-36(29-38)37-23-24-41-44(30-37)50(35-17-8-3-9-18-35)40-22-11-10-21-39(40)49(41)34-15-6-2-7-16-34/h1-30H
InChIKeyLYQHNKVKLCNUTO-UHFFFAOYSA-N
XLogP13.17
TPSA73.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.84
LogP ≤ 513.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2,10-diphenyl-9-[4-(3-phenylphenyl)phenyl]anthracene
CID 159959476
2-[3-(9,10-diphenylanthracen-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 90361453
2-[4-[10-[4-(4-cyano-2-pyridinyl)phenyl]-3-phenylanthracen-9-yl]phenyl]pyridine-4-carbonitrile
CID 126541941
2-phenyl-9-[4-(10-phenylanthracen-9-yl)phenyl]-1,10-phenanthroline
CID 134596708
2-phenyl-9-triphenylen-2-yl-1,10-phenanthroline
CID 170166669
4-[6-(4-cyanophenyl)-9,10-diphenylanthracen-2-yl]benzonitrile
CID 89036096
4-(6,9,10-triphenylanthracen-2-yl)benzonitrile
CID 89026925
2-[4-[10-(4,6-diphenylpyrimidin-2-yl)anthracen-9-yl]phenyl]-9-phenyl-1,10-phenanthroline
CID 156545444
2-(9,10-diphenylanthracen-2-yl)-6-pyridin-2-ylpyridine
CID 59722108
4-[3-[6-(4-benzo[a]anthracen-7-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]benzonitrile
CID 167249838
4-(6-naphthalen-1-yl-9,10-diphenylanthracen-2-yl)-2,6-diphenylpyrimidine
CID 59722112
4-[4-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]benzonitrile
CID 23579757

Frequently Asked Questions

What is the IUPAC name of 2-[3-(9,10-diphenylanthracen-2-yl)phenyl]-9-phenyl-1,10-phenanthroline-5,6-dicarbonitrile?
The IUPAC name of 2-[3-(9,10-diphenylanthracen-2-yl)phenyl]-9-phenyl-1,10-phenanthroline-5,6-dicarbonitrile (CID 89014540) is 2-[3-(9,10-diphenylanthracen-2-yl)phenyl]-9-phenyl-1,10-phenanthroline-5,6-dicarbonitrile.
What is the SMILES notation for 2-[3-(9,10-diphenylanthracen-2-yl)phenyl]-9-phenyl-1,10-phenanthroline-5,6-dicarbonitrile?
The canonical SMILES for 2-[3-(9,10-diphenylanthracen-2-yl)phenyl]-9-phenyl-1,10-phenanthroline-5,6-dicarbonitrile is N#Cc1c(C#N)c2ccc(-c3cccc(-c4ccc5c(-c6ccccc6)c6ccccc6c(-c6ccccc6)c5c4)c3)nc2c2nc(-c3ccccc3)ccc12.
What is the InChIKey of 2-[3-(9,10-diphenylanthracen-2-yl)phenyl]-9-phenyl-1,10-phenanthroline-5,6-dicarbonitrile?
The InChIKey is LYQHNKVKLCNUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30N4/c53-31-45-42-25-27-47(33-13-4-1-5-14-33)55-51(42)52-43(46(45)32-54)26-28-48(56-52)38-20-12-19-36(29-38)37-23-24-41-44(30-37)50(35-17-8-3-9-18-35)40-22-11-10-21-39(40)49(41)34-15-6-2-7-16-34/h1-30H.
What are the key properties of 2-[3-(9,10-diphenylanthracen-2-yl)phenyl]-9-phenyl-1,10-phenanthroline-5,6-dicarbonitrile?
2-[3-(9,10-diphenylanthracen-2-yl)phenyl]-9-phenyl-1,10-phenanthroline-5,6-dicarbonitrile has a molecular weight of 710.84 g/mol, XLogP of 13.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(9,10-diphenylanthracen-2-yl)phenyl]-9-phenyl-1,10-phenanthroline-5,6-dicarbonitrile is sourced from PubChem (CID 89014540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).