4-(3-methylphenyl)-6-(4-phenanthren-9-ylphenyl)-2-phenylpyrimidine

C37H26N2 — CID 129128235

IUPAC4-(3-methylphenyl)-6-(4-phenanthren-9-ylphenyl)-2-phenylpyrimidine
SMILESCc1cccc(-c2cc(-c3ccc(-c4cc5ccccc5c5ccccc45)cc3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C37H26N2/c1-25-10-9-14-30(22-25)36-24-35(38-37(39-36)28-11-3-2-4-12-28)27-20-18-26(19-21-27)34-23-29-13-5-6-15-31(29)32-16-7-8-17-33(32)34/h2-24H,1H3
InChIKeyHSFGQCTWMABRCZ-UHFFFAOYSA-N
MW498.63 g/mol
LogP9.76
Rot. Bonds4

About 4-(3-methylphenyl)-6-(4-phenanthren-9-ylphenyl)-2-phenylpyrimidine

4-(3-methylphenyl)-6-(4-phenanthren-9-ylphenyl)-2-phenylpyrimidine (PubChem CID 129128235) has the molecular formula C37H26N2 and a molecular weight of 498.63 g/mol. Its IUPAC name is 4-(3-methylphenyl)-6-(4-phenanthren-9-ylphenyl)-2-phenylpyrimidine.

Molecular Properties

Compound Name4-(3-methylphenyl)-6-(4-phenanthren-9-ylphenyl)-2-phenylpyrimidine
PubChem CID129128235
Molecular FormulaC37H26N2
Molecular Weight498.63 g/mol
Exact Mass498.21
IUPAC Name4-(3-methylphenyl)-6-(4-phenanthren-9-ylphenyl)-2-phenylpyrimidine
SMILESCc1cccc(-c2cc(-c3ccc(-c4cc5ccccc5c5ccccc45)cc3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C37H26N2/c1-25-10-9-14-30(22-25)36-24-35(38-37(39-36)28-11-3-2-4-12-28)27-20-18-26(19-21-27)34-23-29-13-5-6-15-31(29)32-16-7-8-17-33(32)34/h2-24H,1H3
InChIKeyHSFGQCTWMABRCZ-UHFFFAOYSA-N
XLogP9.76
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.63
LogP ≤ 59.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[3-[4-(3-methylphenyl)phenyl]naphthalen-2-yl]phenyl]-2,6-diphenylpyrimidine
CID 161052183
4,6-bis(3-phenanthren-9-ylphenyl)-2-phenylpyrimidine
CID 89416701
ethane;4-(3-methylphenyl)-2,6-diphenylpyrimidine
CID 144569166
4-[3,5-di(phenanthren-9-yl)phenyl]-2,6-diphenylpyrimidine
CID 89416703
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
2-(4-phenanthren-9-ylphenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 129150845
4-phenanthren-2-yl-6-[4-[5-[4-(6-phenanthren-2-yl-2-phenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]-2-phenylpyrimidine
CID 122448075
2-(4-methylphenyl)-4,6-diphenylpyrimidine;2-(3-methylphenyl)-4,6-diphenyl-1,3,5-triazine;2-(4-methylphenyl)-4,6-diphenyl-1,3,5-triazine;2-(4-methylphenyl)-4-phenyl-6-(4-phenylphenyl)pyrimidine;2-(4-methylphenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 162112872
2-[3-(1,5-dimethylpyridin-1-ium-3-yl)-5-phenanthren-9-ylphenyl]-4-phenyl-6-(3-phenylphenyl)pyrimidine
CID 176622503
2-[3-(2,6-dimethyl-4-pyridinyl)-5-phenanthren-9-ylphenyl]-4-phenyl-6-(4-phenylphenyl)pyrimidine
CID 176622469
4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,6-di(phenanthren-9-yl)benzo[h]quinoline
CID 89137298
4-(4-phenanthren-9-ylphenyl)-2-(4-phenylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 121477583

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylphenyl)-6-(4-phenanthren-9-ylphenyl)-2-phenylpyrimidine?
The IUPAC name of 4-(3-methylphenyl)-6-(4-phenanthren-9-ylphenyl)-2-phenylpyrimidine (CID 129128235) is 4-(3-methylphenyl)-6-(4-phenanthren-9-ylphenyl)-2-phenylpyrimidine.
What is the SMILES notation for 4-(3-methylphenyl)-6-(4-phenanthren-9-ylphenyl)-2-phenylpyrimidine?
The canonical SMILES for 4-(3-methylphenyl)-6-(4-phenanthren-9-ylphenyl)-2-phenylpyrimidine is Cc1cccc(-c2cc(-c3ccc(-c4cc5ccccc5c5ccccc45)cc3)nc(-c3ccccc3)n2)c1.
What is the InChIKey of 4-(3-methylphenyl)-6-(4-phenanthren-9-ylphenyl)-2-phenylpyrimidine?
The InChIKey is HSFGQCTWMABRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H26N2/c1-25-10-9-14-30(22-25)36-24-35(38-37(39-36)28-11-3-2-4-12-28)27-20-18-26(19-21-27)34-23-29-13-5-6-15-31(29)32-16-7-8-17-33(32)34/h2-24H,1H3.
What are the key properties of 4-(3-methylphenyl)-6-(4-phenanthren-9-ylphenyl)-2-phenylpyrimidine?
4-(3-methylphenyl)-6-(4-phenanthren-9-ylphenyl)-2-phenylpyrimidine has a molecular weight of 498.63 g/mol, XLogP of 9.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylphenyl)-6-(4-phenanthren-9-ylphenyl)-2-phenylpyrimidine is sourced from PubChem (CID 129128235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).