2-[4-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidin-2-yl]quinoline

C43H27N3 — CID 168797174

IUPAC2-[4-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidin-2-yl]quinoline
SMILESc1ccc(-c2cc(-c3ccc(-c4ccc5c6ccccc6c6ccccc6c5c4)cc3)nc(-c3ccc4ccccc4n3)n2)cc1
InChIInChI=1S/C43H27N3/c1-2-10-29(11-3-1)41-27-42(46-43(45-41)40-25-23-30-12-4-9-17-39(30)44-40)31-20-18-28(19-21-31)32-22-24-37-35-15-6-5-13-33(35)34-14-7-8-16-36(34)38(37)26-32/h1-27H
InChIKeyAQWAPYUPJGDFPG-UHFFFAOYSA-N
MW585.71 g/mol
LogP11.15
Rot. Bonds4

About 2-[4-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidin-2-yl]quinoline

2-[4-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidin-2-yl]quinoline (PubChem CID 168797174) has the molecular formula C43H27N3 and a molecular weight of 585.71 g/mol. Its IUPAC name is 2-[4-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidin-2-yl]quinoline.

Molecular Properties

Compound Name2-[4-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidin-2-yl]quinoline
PubChem CID168797174
Molecular FormulaC43H27N3
Molecular Weight585.71 g/mol
Exact Mass585.22
IUPAC Name2-[4-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidin-2-yl]quinoline
SMILESc1ccc(-c2cc(-c3ccc(-c4ccc5c6ccccc6c6ccccc6c5c4)cc3)nc(-c3ccc4ccccc4n3)n2)cc1
InChIInChI=1S/C43H27N3/c1-2-10-29(11-3-1)41-27-42(46-43(45-41)40-25-23-30-12-4-9-17-39(30)44-40)31-20-18-28(19-21-31)32-22-24-37-35-15-6-5-13-33(35)34-14-7-8-16-36(34)38(37)26-32/h1-27H
InChIKeyAQWAPYUPJGDFPG-UHFFFAOYSA-N
XLogP11.15
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.71
LogP ≤ 511.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-[4-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)phenyl]phenyl]-6-phenylpyrimidin-2-yl]quinoline
CID 168797123
2-[4-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-1-yl]-6-phenylpyrimidin-2-yl]quinoline
CID 170000154
2-[4-(9,9-dimethyl-7-phenylfluoren-2-yl)-6-phenylpyrimidin-2-yl]quinoline
CID 168797147
2-[4-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-1-yl]-6-phenylpyrimidin-2-yl]quinoline
CID 170000157
2-[4-[4-(6-phenyl-2-quinolin-2-ylpyrimidin-4-yl)phenyl]phenyl]-1,3-benzothiazole
CID 168797185
9-phenyl-3-[4-[4-(6-phenyl-2-quinolin-2-ylpyrimidin-4-yl)naphthalen-1-yl]phenyl]carbazole
CID 168797176
2-[4-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-6-phenylpyrimidin-2-yl]quinoline
CID 168797150
4,6-bis(3-phenylphenyl)-2-(3-triphenylen-2-ylphenyl)pyrimidine
CID 137389671
9-[3-carbazol-9-yl-5-(6-phenyl-2-quinolin-2-ylpyrimidin-4-yl)phenyl]carbazole
CID 168797170
2-[4-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]quinoline
CID 129265578
2-[4-(7-naphthalen-2-yltriphenylen-2-yl)naphthalen-1-yl]quinoline
CID 129255162
2-[4-[4-(6-phenyl-2-quinolin-2-ylpyrimidin-4-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline
CID 168797186

Frequently Asked Questions

What is the IUPAC name of 2-[4-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidin-2-yl]quinoline?
The IUPAC name of 2-[4-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidin-2-yl]quinoline (CID 168797174) is 2-[4-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidin-2-yl]quinoline.
What is the SMILES notation for 2-[4-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidin-2-yl]quinoline?
The canonical SMILES for 2-[4-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidin-2-yl]quinoline is c1ccc(-c2cc(-c3ccc(-c4ccc5c6ccccc6c6ccccc6c5c4)cc3)nc(-c3ccc4ccccc4n3)n2)cc1.
What is the InChIKey of 2-[4-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidin-2-yl]quinoline?
The InChIKey is AQWAPYUPJGDFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H27N3/c1-2-10-29(11-3-1)41-27-42(46-43(45-41)40-25-23-30-12-4-9-17-39(30)44-40)31-20-18-28(19-21-31)32-22-24-37-35-15-6-5-13-33(35)34-14-7-8-16-36(34)38(37)26-32/h1-27H.
What are the key properties of 2-[4-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidin-2-yl]quinoline?
2-[4-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidin-2-yl]quinoline has a molecular weight of 585.71 g/mol, XLogP of 11.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidin-2-yl]quinoline is sourced from PubChem (CID 168797174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).