2,4-Bis(3-anthracen-9-ylphenyl)-6-phenyl-1,3,5-triazine

C49H31N3 — CID 101520682

IUPAC2,4-bis(3-anthracen-9-ylphenyl)-6-phenyl-1,3,5-triazine
SMILESC1=CC=C(C=C1)C2=NC(=NC(=N2)C3=CC=CC(=C3)C4=C5C=CC=CC5=CC6=CC=CC=C64)C7=CC=CC(=C7)C8=C9C=CC=CC9=CC1=CC=CC=C18
InChIInChI=1S/C49H31N3/c1-2-14-32(15-3-1)47-50-48(39-22-12-20-37(30-39)45-41-24-8-4-16-33(41)28-34-17-5-9-25-42(34)45)52-49(51-47)40-23-13-21-38(31-40)46-43-26-10-6-18-35(43)29-36-19-7-11-27-44(36)46/h1-31H
InChIKeyIVEVSLGEQRUVPS-UHFFFAOYSA-N
MW661.80 g/mol
LogP13.20
Rot. Bonds5

About 2,4-Bis(3-anthracen-9-ylphenyl)-6-phenyl-1,3,5-triazine

2,4-Bis(3-anthracen-9-ylphenyl)-6-phenyl-1,3,5-triazine (PubChem CID 101520682) has the molecular formula C49H31N3 and a molecular weight of 661.80 g/mol. Its IUPAC name is 2,4-bis(3-anthracen-9-ylphenyl)-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2,4-Bis(3-anthracen-9-ylphenyl)-6-phenyl-1,3,5-triazine
PubChem CID101520682
Molecular FormulaC49H31N3
Molecular Weight661.80 g/mol
Exact Mass661.25
IUPAC Name2,4-bis(3-anthracen-9-ylphenyl)-6-phenyl-1,3,5-triazine
SMILESC1=CC=C(C=C1)C2=NC(=NC(=N2)C3=CC=CC(=C3)C4=C5C=CC=CC5=CC6=CC=CC=C64)C7=CC=CC(=C7)C8=C9C=CC=CC9=CC1=CC=CC=C18
InChIInChI=1S/C49H31N3/c1-2-14-32(15-3-1)47-50-48(39-22-12-20-37(30-39)45-41-24-8-4-16-33(41)28-34-17-5-9-25-42(34)45)52-49(51-47)40-23-13-21-38(31-40)46-43-26-10-6-18-35(43)29-36-19-7-11-27-44(36)46/h1-31H
InChIKeyIVEVSLGEQRUVPS-UHFFFAOYSA-N
XLogP13.20
TPSA38.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms52
Complexity1030

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.80
LogP ≤ 513.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Kyaphenine
CID 10305
1,3,5-Triazine, 2,4-dimethoxy-6-(1-pyrenyl)-
CID 76757
2,4,6-Tris(4-methylphenyl)-1,3,5-triazine
CID 23182
1,3,5-Triazine, 2-chloro-4,6-bis(2,4-dimethylphenyl)-
CID 71059
Tris-biphenyl triazine
CID 11628027
2,4-Dichloro-6-pyren-1-yl-1,3,5-triazine
CID 76698
2,4-Bis(4-biphenylyl)-6-chloro-1,3,5-triazine
CID 22476006
2-Chloro-4,6-di(naphthalen-1-yl)-1,3,5-triazine
CID 23546878
2-Phenyl-4,6-bis(3-(triphenylsilyl)phenyl)-1,3,5-triazine
CID 155622091
2,4-Bis(4-(tert-butyl)phenyl)-6-chloro-1,3,5-triazine (This product is only available in Japan.)
CID 22475991
2-([1,1'-Biphenyl]-4-yl)-4-chloro-6-phenyl-1,3,5-triazine
CID 117770458
2-([1,1'-Biphenyl]-3-yl)-4-chloro-6-phenyl-1,3,5-triazine
CID 117991326

Frequently Asked Questions

What is the IUPAC name of 2,4-Bis(3-anthracen-9-ylphenyl)-6-phenyl-1,3,5-triazine?
The IUPAC name of 2,4-Bis(3-anthracen-9-ylphenyl)-6-phenyl-1,3,5-triazine (CID 101520682) is 2,4-bis(3-anthracen-9-ylphenyl)-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2,4-Bis(3-anthracen-9-ylphenyl)-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2,4-Bis(3-anthracen-9-ylphenyl)-6-phenyl-1,3,5-triazine is C1=CC=C(C=C1)C2=NC(=NC(=N2)C3=CC=CC(=C3)C4=C5C=CC=CC5=CC6=CC=CC=C64)C7=CC=CC(=C7)C8=C9C=CC=CC9=CC1=CC=CC=C18.
What is the InChIKey of 2,4-Bis(3-anthracen-9-ylphenyl)-6-phenyl-1,3,5-triazine?
The InChIKey is IVEVSLGEQRUVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N3/c1-2-14-32(15-3-1)47-50-48(39-22-12-20-37(30-39)45-41-24-8-4-16-33(41)28-34-17-5-9-25-42(34)45)52-49(51-47)40-23-13-21-38(31-40)46-43-26-10-6-18-35(43)29-36-19-7-11-27-44(36)46/h1-31H.
What are the key properties of 2,4-Bis(3-anthracen-9-ylphenyl)-6-phenyl-1,3,5-triazine?
2,4-Bis(3-anthracen-9-ylphenyl)-6-phenyl-1,3,5-triazine has a molecular weight of 661.80 g/mol, XLogP of 13.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-Bis(3-anthracen-9-ylphenyl)-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 101520682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).