2-[3,5-di(anthracen-9-yl)phenyl]-4,6-bis(4-methylphenyl)-1,3,5-triazine

C51H35N3 — CID 88542086

IUPAC2-[3,5-di(anthracen-9-yl)phenyl]-4,6-bis(4-methylphenyl)-1,3,5-triazine
SMILESCc1ccc(-c2nc(-c3ccc(C)cc3)nc(-c3cc(-c4c5ccccc5cc5ccccc45)cc(-c4c5ccccc5cc5ccccc45)c3)n2)cc1
InChIInChI=1S/C51H35N3/c1-32-19-23-34(24-20-32)49-52-50(35-25-21-33(2)22-26-35)54-51(53-49)42-30-40(47-43-15-7-3-11-36(43)27-37-12-4-8-16-44(37)47)29-41(31-42)48-45-17-9-5-13-38(45)28-39-14-6-10-18-46(39)48/h3-31H,1-2H3
InChIKeyUSXCFJHNXAWKJF-UHFFFAOYSA-N
MW689.86 g/mol
LogP13.44
Rot. Bonds5

About 2-[3,5-di(anthracen-9-yl)phenyl]-4,6-bis(4-methylphenyl)-1,3,5-triazine

2-[3,5-di(anthracen-9-yl)phenyl]-4,6-bis(4-methylphenyl)-1,3,5-triazine (PubChem CID 88542086) has the molecular formula C51H35N3 and a molecular weight of 689.86 g/mol. Its IUPAC name is 2-[3,5-di(anthracen-9-yl)phenyl]-4,6-bis(4-methylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-[3,5-di(anthracen-9-yl)phenyl]-4,6-bis(4-methylphenyl)-1,3,5-triazine
PubChem CID88542086
Molecular FormulaC51H35N3
Molecular Weight689.86 g/mol
Exact Mass689.28
IUPAC Name2-[3,5-di(anthracen-9-yl)phenyl]-4,6-bis(4-methylphenyl)-1,3,5-triazine
SMILESCc1ccc(-c2nc(-c3ccc(C)cc3)nc(-c3cc(-c4c5ccccc5cc5ccccc45)cc(-c4c5ccccc5cc5ccccc45)c3)n2)cc1
InChIInChI=1S/C51H35N3/c1-32-19-23-34(24-20-32)49-52-50(35-25-21-33(2)22-26-35)54-51(53-49)42-30-40(47-43-15-7-3-11-36(43)27-37-12-4-8-16-44(37)47)29-41(31-42)48-45-17-9-5-13-38(45)28-39-14-6-10-18-46(39)48/h3-31H,1-2H3
InChIKeyUSXCFJHNXAWKJF-UHFFFAOYSA-N
XLogP13.44
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.86
LogP ≤ 513.44
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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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-di(anthracen-9-yl)phenyl]-4,6-bis(4-methylphenyl)-1,3,5-triazine?
The IUPAC name of 2-[3,5-di(anthracen-9-yl)phenyl]-4,6-bis(4-methylphenyl)-1,3,5-triazine (CID 88542086) is 2-[3,5-di(anthracen-9-yl)phenyl]-4,6-bis(4-methylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-[3,5-di(anthracen-9-yl)phenyl]-4,6-bis(4-methylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-[3,5-di(anthracen-9-yl)phenyl]-4,6-bis(4-methylphenyl)-1,3,5-triazine is Cc1ccc(-c2nc(-c3ccc(C)cc3)nc(-c3cc(-c4c5ccccc5cc5ccccc45)cc(-c4c5ccccc5cc5ccccc45)c3)n2)cc1.
What is the InChIKey of 2-[3,5-di(anthracen-9-yl)phenyl]-4,6-bis(4-methylphenyl)-1,3,5-triazine?
The InChIKey is USXCFJHNXAWKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H35N3/c1-32-19-23-34(24-20-32)49-52-50(35-25-21-33(2)22-26-35)54-51(53-49)42-30-40(47-43-15-7-3-11-36(43)27-37-12-4-8-16-44(37)47)29-41(31-42)48-45-17-9-5-13-38(45)28-39-14-6-10-18-46(39)48/h3-31H,1-2H3.
What are the key properties of 2-[3,5-di(anthracen-9-yl)phenyl]-4,6-bis(4-methylphenyl)-1,3,5-triazine?
2-[3,5-di(anthracen-9-yl)phenyl]-4,6-bis(4-methylphenyl)-1,3,5-triazine has a molecular weight of 689.86 g/mol, XLogP of 13.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-di(anthracen-9-yl)phenyl]-4,6-bis(4-methylphenyl)-1,3,5-triazine is sourced from PubChem (CID 88542086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).