2-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]-4,6-di(phenanthren-9-yl)-1,3,5-triazine

C59H35N5O — CID 163666849

IUPAC2-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]-4,6-di(phenanthren-9-yl)-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccc(-c4cccc5c4oc4ccccc45)cc3)cc(-c3nc(-c4cc5ccccc5c5ccccc45)nc(-c4cc5ccccc5c5ccccc45)n3)n2)cc1
InChIInChI=1S/C59H35N5O/c1-2-15-38(16-3-1)56-60-52(37-31-29-36(30-32-37)43-26-14-27-49-48-25-12-13-28-54(48)65-55(43)49)35-53(61-56)59-63-57(50-33-39-17-4-6-19-41(39)44-21-8-10-23-46(44)50)62-58(64-59)51-34-40-18-5-7-20-42(40)45-22-9-11-24-47(45)51/h1-35H
InChIKeyIZEZAYCIWZKGCG-UHFFFAOYSA-N
MW829.96 g/mol
LogP15.18
Rot. Bonds6

About 2-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]-4,6-di(phenanthren-9-yl)-1,3,5-triazine

2-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]-4,6-di(phenanthren-9-yl)-1,3,5-triazine (PubChem CID 163666849) has the molecular formula C59H35N5O and a molecular weight of 829.96 g/mol. Its IUPAC name is 2-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]-4,6-di(phenanthren-9-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]-4,6-di(phenanthren-9-yl)-1,3,5-triazine
PubChem CID163666849
Molecular FormulaC59H35N5O
Molecular Weight829.96 g/mol
Exact Mass829.28
IUPAC Name2-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]-4,6-di(phenanthren-9-yl)-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccc(-c4cccc5c4oc4ccccc45)cc3)cc(-c3nc(-c4cc5ccccc5c5ccccc45)nc(-c4cc5ccccc5c5ccccc45)n3)n2)cc1
InChIInChI=1S/C59H35N5O/c1-2-15-38(16-3-1)56-60-52(37-31-29-36(30-32-37)43-26-14-27-49-48-25-12-13-28-54(48)65-55(43)49)35-53(61-56)59-63-57(50-33-39-17-4-6-19-41(39)44-21-8-10-23-46(44)50)62-58(64-59)51-34-40-18-5-7-20-42(40)45-22-9-11-24-47(45)51/h1-35H
InChIKeyIZEZAYCIWZKGCG-UHFFFAOYSA-N
XLogP15.18
TPSA77.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.96
LogP ≤ 515.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]-4,6-di(phenanthren-9-yl)-1,3,5-triazine?
The IUPAC name of 2-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]-4,6-di(phenanthren-9-yl)-1,3,5-triazine (CID 163666849) is 2-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]-4,6-di(phenanthren-9-yl)-1,3,5-triazine.
What is the SMILES notation for 2-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]-4,6-di(phenanthren-9-yl)-1,3,5-triazine?
The canonical SMILES for 2-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]-4,6-di(phenanthren-9-yl)-1,3,5-triazine is c1ccc(-c2nc(-c3ccc(-c4cccc5c4oc4ccccc45)cc3)cc(-c3nc(-c4cc5ccccc5c5ccccc45)nc(-c4cc5ccccc5c5ccccc45)n3)n2)cc1.
What is the InChIKey of 2-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]-4,6-di(phenanthren-9-yl)-1,3,5-triazine?
The InChIKey is IZEZAYCIWZKGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H35N5O/c1-2-15-38(16-3-1)56-60-52(37-31-29-36(30-32-37)43-26-14-27-49-48-25-12-13-28-54(48)65-55(43)49)35-53(61-56)59-63-57(50-33-39-17-4-6-19-41(39)44-21-8-10-23-46(44)50)62-58(64-59)51-34-40-18-5-7-20-42(40)45-22-9-11-24-47(45)51/h1-35H.
What are the key properties of 2-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]-4,6-di(phenanthren-9-yl)-1,3,5-triazine?
2-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]-4,6-di(phenanthren-9-yl)-1,3,5-triazine has a molecular weight of 829.96 g/mol, XLogP of 15.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]-4,6-di(phenanthren-9-yl)-1,3,5-triazine is sourced from PubChem (CID 163666849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).