4-[4-[10-[4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]anthracen-9-yl]fluoranthen-3-yl]benzonitrile

C57H33N5 — CID 165376428

IUPAC4-[4-[10-[4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]anthracen-9-yl]fluoranthen-3-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3c4c(ccc(-c5c6ccccc6c(-c6nc(-c7ccccc7)nc(-c7ccc(-c8ccccn8)cc7)n6)c6ccccc56)c24)-c2ccccc2-3)cc1
InChIInChI=1S/C57H33N5/c58-34-35-21-23-36(24-22-35)40-29-30-47-41-14-4-5-15-42(41)48-31-32-49(52(40)53(47)48)51-43-16-6-8-18-45(43)54(46-19-9-7-17-44(46)51)57-61-55(38-12-2-1-3-13-38)60-56(62-57)39-27-25-37(26-28-39)50-20-10-11-33-59-50/h1-33H
InChIKeySXMXIBCIOBVUHO-UHFFFAOYSA-N
MW787.93 g/mol
LogP14.25
Rot. Bonds6

About 4-[4-[10-[4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]anthracen-9-yl]fluoranthen-3-yl]benzonitrile

4-[4-[10-[4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]anthracen-9-yl]fluoranthen-3-yl]benzonitrile (PubChem CID 165376428) has the molecular formula C57H33N5 and a molecular weight of 787.93 g/mol. Its IUPAC name is 4-[4-[10-[4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]anthracen-9-yl]fluoranthen-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[10-[4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]anthracen-9-yl]fluoranthen-3-yl]benzonitrile
PubChem CID165376428
Molecular FormulaC57H33N5
Molecular Weight787.93 g/mol
Exact Mass787.27
IUPAC Name4-[4-[10-[4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]anthracen-9-yl]fluoranthen-3-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3c4c(ccc(-c5c6ccccc6c(-c6nc(-c7ccccc7)nc(-c7ccc(-c8ccccn8)cc7)n6)c6ccccc56)c24)-c2ccccc2-3)cc1
InChIInChI=1S/C57H33N5/c58-34-35-21-23-36(24-22-35)40-29-30-47-41-14-4-5-15-42(41)48-31-32-49(52(40)53(47)48)51-43-16-6-8-18-45(43)54(46-19-9-7-17-44(46)51)57-61-55(38-12-2-1-3-13-38)60-56(62-57)39-27-25-37(26-28-39)50-20-10-11-33-59-50/h1-33H
InChIKeySXMXIBCIOBVUHO-UHFFFAOYSA-N
XLogP14.25
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.93
LogP ≤ 514.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[4-[10-[4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]anthracen-9-yl]fluoranthen-3-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-[2,6-bis(4-pyridin-2-ylphenyl)pyrimidin-4-yl]fluoranthen-3-yl]benzonitrile
CID 165376421
4-[4-[10-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]anthracen-9-yl]fluoranthen-3-yl]benzonitrile
CID 165376051
4-[4-[4-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-1-yl]fluoranthen-3-yl]phenyl]benzonitrile
CID 165376445
4-[5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]fluoranthen-3-yl]-2-pyridinyl]benzonitrile
CID 165376437
4-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]fluoranthen-3-yl]benzonitrile
CID 165376116
4-[4-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]fluoranthen-3-yl]benzonitrile
CID 165376420
4-[4-[4-[4-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]fluoranthen-3-yl]benzonitrile
CID 165376143
4-[3-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]fluoranthen-3-yl]phenyl]benzonitrile
CID 165376192
4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]phenyl]benzonitrile
CID 138750094
4-[4-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]phenyl]benzonitrile
CID 146326937
4-[3-[4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]fluoranthen-3-yl]phenyl]benzonitrile
CID 165376050
4-[4-(2-phenylphenyl)-6-[4-[10-(4-phenylphenyl)anthracen-9-yl]naphthalen-1-yl]-1,3,5-triazin-2-yl]benzonitrile
CID 156547530

Frequently Asked Questions

What is the IUPAC name of 4-[4-[10-[4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]anthracen-9-yl]fluoranthen-3-yl]benzonitrile?
The IUPAC name of 4-[4-[10-[4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]anthracen-9-yl]fluoranthen-3-yl]benzonitrile (CID 165376428) is 4-[4-[10-[4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]anthracen-9-yl]fluoranthen-3-yl]benzonitrile.
What is the SMILES notation for 4-[4-[10-[4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]anthracen-9-yl]fluoranthen-3-yl]benzonitrile?
The canonical SMILES for 4-[4-[10-[4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]anthracen-9-yl]fluoranthen-3-yl]benzonitrile is N#Cc1ccc(-c2ccc3c4c(ccc(-c5c6ccccc6c(-c6nc(-c7ccccc7)nc(-c7ccc(-c8ccccn8)cc7)n6)c6ccccc56)c24)-c2ccccc2-3)cc1.
What is the InChIKey of 4-[4-[10-[4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]anthracen-9-yl]fluoranthen-3-yl]benzonitrile?
The InChIKey is SXMXIBCIOBVUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H33N5/c58-34-35-21-23-36(24-22-35)40-29-30-47-41-14-4-5-15-42(41)48-31-32-49(52(40)53(47)48)51-43-16-6-8-18-45(43)54(46-19-9-7-17-44(46)51)57-61-55(38-12-2-1-3-13-38)60-56(62-57)39-27-25-37(26-28-39)50-20-10-11-33-59-50/h1-33H.
What are the key properties of 4-[4-[10-[4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]anthracen-9-yl]fluoranthen-3-yl]benzonitrile?
4-[4-[10-[4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]anthracen-9-yl]fluoranthen-3-yl]benzonitrile has a molecular weight of 787.93 g/mol, XLogP of 14.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[10-[4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]anthracen-9-yl]fluoranthen-3-yl]benzonitrile is sourced from PubChem (CID 165376428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).