4-[3-(4,6-diphenyl-2-pyridinyl)-5-phenanthren-9-ylphenyl]-2,6-dimethylpyrimidine

C43H31N3 — CID 122431113

IUPAC4-[3-(4,6-diphenyl-2-pyridinyl)-5-phenanthren-9-ylphenyl]-2,6-dimethylpyrimidine
SMILESCc1cc(-c2cc(-c3cc(-c4ccccc4)cc(-c4ccccc4)n3)cc(-c3cc4ccccc4c4ccccc34)c2)nc(C)n1
InChIInChI=1S/C43H31N3/c1-28-21-41(45-29(2)44-28)35-22-34(40-25-32-17-9-10-18-37(32)38-19-11-12-20-39(38)40)23-36(24-35)43-27-33(30-13-5-3-6-14-30)26-42(46-43)31-15-7-4-8-16-31/h3-27H,1-2H3
InChIKeyXKHLXIDAPRPHRP-UHFFFAOYSA-N
MW589.74 g/mol
LogP11.13
Rot. Bonds5

About 4-[3-(4,6-diphenyl-2-pyridinyl)-5-phenanthren-9-ylphenyl]-2,6-dimethylpyrimidine

4-[3-(4,6-diphenyl-2-pyridinyl)-5-phenanthren-9-ylphenyl]-2,6-dimethylpyrimidine (PubChem CID 122431113) has the molecular formula C43H31N3 and a molecular weight of 589.74 g/mol. Its IUPAC name is 4-[3-(4,6-diphenyl-2-pyridinyl)-5-phenanthren-9-ylphenyl]-2,6-dimethylpyrimidine.

Molecular Properties

Compound Name4-[3-(4,6-diphenyl-2-pyridinyl)-5-phenanthren-9-ylphenyl]-2,6-dimethylpyrimidine
PubChem CID122431113
Molecular FormulaC43H31N3
Molecular Weight589.74 g/mol
Exact Mass589.25
IUPAC Name4-[3-(4,6-diphenyl-2-pyridinyl)-5-phenanthren-9-ylphenyl]-2,6-dimethylpyrimidine
SMILESCc1cc(-c2cc(-c3cc(-c4ccccc4)cc(-c4ccccc4)n3)cc(-c3cc4ccccc4c4ccccc34)c2)nc(C)n1
InChIInChI=1S/C43H31N3/c1-28-21-41(45-29(2)44-28)35-22-34(40-25-32-17-9-10-18-37(32)38-19-11-12-20-39(38)40)23-36(24-35)43-27-33(30-13-5-3-6-14-30)26-42(46-43)31-15-7-4-8-16-31/h3-27H,1-2H3
InChIKeyXKHLXIDAPRPHRP-UHFFFAOYSA-N
XLogP11.13
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.74
LogP ≤ 511.13
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

4-[3-(2,6-diphenyl-4-pyridinyl)-5-phenanthren-9-ylphenyl]-2,6-diphenylpyridine
CID 59428688
2-(3-phenanthren-9-yl-5-triphenylen-2-ylphenyl)-4,6-bis(4-phenylphenyl)pyridine
CID 176622498
2-[3-(2,6-dimethyl-4-pyridinyl)-5-phenanthren-9-ylphenyl]-4-phenyl-6-(4-phenylphenyl)pyrimidine
CID 176622469
2,6-bis[3-(3-methylphenyl)phenyl]-4-phenylpyridine;2,4-bis(3-methylphenyl)-6-phenylpyridine;2,6-bis(3-methylphenyl)-4-phenylpyridine;2-(3-phenanthren-9-ylphenyl)-6-[6-(3-phenanthren-9-ylphenyl)-2-pyridinyl]pyridine;2,4,6-tris(3-methylphenyl)pyridine
CID 158324934
4-[3,5-di(phenanthren-9-yl)phenyl]-2,6-diphenylpyrimidine
CID 89416703
9-(3-methyl-5-phenylphenyl)phenanthrene
CID 156682596
3-[3-phenanthren-9-yl-5-[6-phenyl-4-(3-phenylphenyl)-2-pyridinyl]phenyl]phenanthro[9,10-b]pyrazine
CID 176622478
4-(3,5-diphenylphenyl)-2-methyl-6-(4-naphthalen-1-ylphenyl)pyrimidine;2-methyl-4-(4-naphthalen-1-ylphenyl)-6-(3-phenylphenyl)pyrimidine;2-methyl-4-(4-naphthalen-1-ylphenyl)-6-(4-phenylphenyl)pyrimidine
CID 161366762
4-methyl-6-phenanthren-9-yl-2-phenylpyrimidine
CID 146568663
2-[3-(2,6-dimethyl-3-pyridinyl)-5-phenanthren-9-ylphenyl]-4,6-diphenylpyrimidine
CID 176622520
2-[3-(3,5-diphenylphenyl)-5-(4,6-diphenyl-2-pyridinyl)phenyl]-4,6-diphenylpyridine
CID 154599724
2-[3-[3-(2,6-diphenyl-4-pyridinyl)-5-naphthalen-1-ylphenyl]phenyl]-4,6-dimethylpyrimidine
CID 129292630

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4,6-diphenyl-2-pyridinyl)-5-phenanthren-9-ylphenyl]-2,6-dimethylpyrimidine?
The IUPAC name of 4-[3-(4,6-diphenyl-2-pyridinyl)-5-phenanthren-9-ylphenyl]-2,6-dimethylpyrimidine (CID 122431113) is 4-[3-(4,6-diphenyl-2-pyridinyl)-5-phenanthren-9-ylphenyl]-2,6-dimethylpyrimidine.
What is the SMILES notation for 4-[3-(4,6-diphenyl-2-pyridinyl)-5-phenanthren-9-ylphenyl]-2,6-dimethylpyrimidine?
The canonical SMILES for 4-[3-(4,6-diphenyl-2-pyridinyl)-5-phenanthren-9-ylphenyl]-2,6-dimethylpyrimidine is Cc1cc(-c2cc(-c3cc(-c4ccccc4)cc(-c4ccccc4)n3)cc(-c3cc4ccccc4c4ccccc34)c2)nc(C)n1.
What is the InChIKey of 4-[3-(4,6-diphenyl-2-pyridinyl)-5-phenanthren-9-ylphenyl]-2,6-dimethylpyrimidine?
The InChIKey is XKHLXIDAPRPHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H31N3/c1-28-21-41(45-29(2)44-28)35-22-34(40-25-32-17-9-10-18-37(32)38-19-11-12-20-39(38)40)23-36(24-35)43-27-33(30-13-5-3-6-14-30)26-42(46-43)31-15-7-4-8-16-31/h3-27H,1-2H3.
What are the key properties of 4-[3-(4,6-diphenyl-2-pyridinyl)-5-phenanthren-9-ylphenyl]-2,6-dimethylpyrimidine?
4-[3-(4,6-diphenyl-2-pyridinyl)-5-phenanthren-9-ylphenyl]-2,6-dimethylpyrimidine has a molecular weight of 589.74 g/mol, XLogP of 11.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4,6-diphenyl-2-pyridinyl)-5-phenanthren-9-ylphenyl]-2,6-dimethylpyrimidine is sourced from PubChem (CID 122431113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).