2-[4-(2-phenyl-6-triphenylen-2-ylpyrimidin-4-yl)naphthalen-1-yl]-1,10-phenanthroline

C50H30N4 — CID 168823379

IUPAC2-[4-(2-phenyl-6-triphenylen-2-ylpyrimidin-4-yl)naphthalen-1-yl]-1,10-phenanthroline
SMILESc1ccc(-c2nc(-c3ccc4c5ccccc5c5ccccc5c4c3)cc(-c3ccc(-c4ccc5ccc6cccnc6c5n4)c4ccccc34)n2)cc1
InChIInChI=1S/C50H30N4/c1-2-11-33(12-3-1)50-53-46(34-22-24-41-37-16-5-4-14-35(37)36-15-6-9-19-40(36)44(41)29-34)30-47(54-50)43-26-25-42(38-17-7-8-18-39(38)43)45-27-23-32-21-20-31-13-10-28-51-48(31)49(32)52-45/h1-30H
InChIKeyPJYIKPCLLPVUMC-UHFFFAOYSA-N
MW686.82 g/mol
LogP12.85
Rot. Bonds4

About 2-[4-(2-phenyl-6-triphenylen-2-ylpyrimidin-4-yl)naphthalen-1-yl]-1,10-phenanthroline

2-[4-(2-phenyl-6-triphenylen-2-ylpyrimidin-4-yl)naphthalen-1-yl]-1,10-phenanthroline (PubChem CID 168823379) has the molecular formula C50H30N4 and a molecular weight of 686.82 g/mol. Its IUPAC name is 2-[4-(2-phenyl-6-triphenylen-2-ylpyrimidin-4-yl)naphthalen-1-yl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-[4-(2-phenyl-6-triphenylen-2-ylpyrimidin-4-yl)naphthalen-1-yl]-1,10-phenanthroline
PubChem CID168823379
Molecular FormulaC50H30N4
Molecular Weight686.82 g/mol
Exact Mass686.25
IUPAC Name2-[4-(2-phenyl-6-triphenylen-2-ylpyrimidin-4-yl)naphthalen-1-yl]-1,10-phenanthroline
SMILESc1ccc(-c2nc(-c3ccc4c5ccccc5c5ccccc5c4c3)cc(-c3ccc(-c4ccc5ccc6cccnc6c5n4)c4ccccc34)n2)cc1
InChIInChI=1S/C50H30N4/c1-2-11-33(12-3-1)50-53-46(34-22-24-41-37-16-5-4-14-35(37)36-15-6-9-19-40(36)44(41)29-34)30-47(54-50)43-26-25-42(38-17-7-8-18-39(38)43)45-27-23-32-21-20-31-13-10-28-51-48(31)49(32)52-45/h1-30H
InChIKeyPJYIKPCLLPVUMC-UHFFFAOYSA-N
XLogP12.85
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.82
LogP ≤ 512.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-fluoranthen-3-yl-6-phenylpyrimidin-2-yl)phenyl]-1,10-phenanthroline
CID 130264966
7-[4-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]benzo[b][1,10]phenanthroline;7-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenylbenzo[b][1,10]phenanthroline;7-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzo[b][1,10]phenanthroline
CID 158522019
2-[4-[4-(6-phenyl-2-quinolin-2-ylpyrimidin-4-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline
CID 168797186
8-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]quinoline
CID 121402321
2-[7-(1,10-phenanthrolin-2-yl)triphenylen-2-yl]-7-phenylbenzo[b][1,10]phenanthroline
CID 139445963
7-[3-(2,6-diphenylpyrimidin-4-yl)-10-(8-hydroxyquinolin-7-yl)anthracen-9-yl]quinolin-8-ol
CID 136502667
2-[6-[4-(4-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-2-yl]-1,10-phenanthroline
CID 176632448
2-(5-triphenylen-2-ylpyrimidin-2-yl)-1,10-phenanthroline
CID 129172574
2-[4-[10-(4-phenylphenyl)anthracen-9-yl]naphthalen-1-yl]-1,10-phenanthroline
CID 118885827
2-[4-[7-(2-triphenylen-2-ylquinolin-7-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline
CID 164780738
2-[3-[6-(4-dibenzothiophen-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline
CID 90050125
4-phenyl-2-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,10-phenanthroline
CID 165168213

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-phenyl-6-triphenylen-2-ylpyrimidin-4-yl)naphthalen-1-yl]-1,10-phenanthroline?
The IUPAC name of 2-[4-(2-phenyl-6-triphenylen-2-ylpyrimidin-4-yl)naphthalen-1-yl]-1,10-phenanthroline (CID 168823379) is 2-[4-(2-phenyl-6-triphenylen-2-ylpyrimidin-4-yl)naphthalen-1-yl]-1,10-phenanthroline.
What is the SMILES notation for 2-[4-(2-phenyl-6-triphenylen-2-ylpyrimidin-4-yl)naphthalen-1-yl]-1,10-phenanthroline?
The canonical SMILES for 2-[4-(2-phenyl-6-triphenylen-2-ylpyrimidin-4-yl)naphthalen-1-yl]-1,10-phenanthroline is c1ccc(-c2nc(-c3ccc4c5ccccc5c5ccccc5c4c3)cc(-c3ccc(-c4ccc5ccc6cccnc6c5n4)c4ccccc34)n2)cc1.
What is the InChIKey of 2-[4-(2-phenyl-6-triphenylen-2-ylpyrimidin-4-yl)naphthalen-1-yl]-1,10-phenanthroline?
The InChIKey is PJYIKPCLLPVUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N4/c1-2-11-33(12-3-1)50-53-46(34-22-24-41-37-16-5-4-14-35(37)36-15-6-9-19-40(36)44(41)29-34)30-47(54-50)43-26-25-42(38-17-7-8-18-39(38)43)45-27-23-32-21-20-31-13-10-28-51-48(31)49(32)52-45/h1-30H.
What are the key properties of 2-[4-(2-phenyl-6-triphenylen-2-ylpyrimidin-4-yl)naphthalen-1-yl]-1,10-phenanthroline?
2-[4-(2-phenyl-6-triphenylen-2-ylpyrimidin-4-yl)naphthalen-1-yl]-1,10-phenanthroline has a molecular weight of 686.82 g/mol, XLogP of 12.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-phenyl-6-triphenylen-2-ylpyrimidin-4-yl)naphthalen-1-yl]-1,10-phenanthroline is sourced from PubChem (CID 168823379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).