4-[4-(9,10-diphenylanthracen-2-yl)phenyl]-2-methylpyrimidine

C37H26N2 — CID 90361680

IUPAC4-[4-(9,10-diphenylanthracen-2-yl)phenyl]-2-methylpyrimidine
SMILESCc1nccc(-c2ccc(-c3ccc4c(-c5ccccc5)c5ccccc5c(-c5ccccc5)c4c3)cc2)n1
InChIInChI=1S/C37H26N2/c1-25-38-23-22-35(39-25)27-18-16-26(17-19-27)30-20-21-33-34(24-30)37(29-12-6-3-7-13-29)32-15-9-8-14-31(32)36(33)28-10-4-2-5-11-28/h2-24H,1H3
InChIKeyPDLKNKHEZDYWLR-UHFFFAOYSA-N
MW498.63 g/mol
LogP9.76
Rot. Bonds4

About 4-[4-(9,10-diphenylanthracen-2-yl)phenyl]-2-methylpyrimidine

4-[4-(9,10-diphenylanthracen-2-yl)phenyl]-2-methylpyrimidine (PubChem CID 90361680) has the molecular formula C37H26N2 and a molecular weight of 498.63 g/mol. Its IUPAC name is 4-[4-(9,10-diphenylanthracen-2-yl)phenyl]-2-methylpyrimidine.

Molecular Properties

Compound Name4-[4-(9,10-diphenylanthracen-2-yl)phenyl]-2-methylpyrimidine
PubChem CID90361680
Molecular FormulaC37H26N2
Molecular Weight498.63 g/mol
Exact Mass498.21
IUPAC Name4-[4-(9,10-diphenylanthracen-2-yl)phenyl]-2-methylpyrimidine
SMILESCc1nccc(-c2ccc(-c3ccc4c(-c5ccccc5)c5ccccc5c(-c5ccccc5)c4c3)cc2)n1
InChIInChI=1S/C37H26N2/c1-25-38-23-22-35(39-25)27-18-16-26(17-19-27)30-20-21-33-34(24-30)37(29-12-6-3-7-13-29)32-15-9-8-14-31(32)36(33)28-10-4-2-5-11-28/h2-24H,1H3
InChIKeyPDLKNKHEZDYWLR-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_2', 'substructure': 'N/A'}

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Related Compounds

4-(9,10-diphenylanthracen-2-yl)-2-phenylpyridine
CID 59722046
2-(9,10-diphenylanthracen-2-yl)-4-phenylpyridine
CID 59722107
4-(3,5-diphenylphenyl)-2-methylpyrimidine
CID 129265272
2-[4-[10-[4-(4-cyano-2-pyridinyl)phenyl]-3-phenylanthracen-9-yl]phenyl]pyridine-4-carbonitrile
CID 126541941
2,6,9,10-tetrakis(4-phenylphenyl)anthracene
CID 123923188
2,6,9,10-tetraphenylanthracene
CID 58645118
2-[4-(3,10-diphenylanthracen-9-yl)phenyl]pyrimidine
CID 90361660
4-[10-[4-(3,10-diphenylanthracen-9-yl)phenyl]anthracen-9-yl]pyridine
CID 89025356
3-[4-(9,10-diphenylanthracen-2-yl)phenyl]-2-methylpyridine
CID 90361636
2,10-diphenyl-9-[4-(3-phenylphenyl)phenyl]anthracene
CID 159959476
2-[2,6-diphenyl-10-(4-triphenylen-2-ylphenyl)anthracen-9-yl]pyrimidine
CID 88868953
2-(9,10-diphenylanthracen-2-yl)-6-pyridin-2-ylpyridine
CID 59722108

Frequently Asked Questions

What is the IUPAC name of 4-[4-(9,10-diphenylanthracen-2-yl)phenyl]-2-methylpyrimidine?
The IUPAC name of 4-[4-(9,10-diphenylanthracen-2-yl)phenyl]-2-methylpyrimidine (CID 90361680) is 4-[4-(9,10-diphenylanthracen-2-yl)phenyl]-2-methylpyrimidine.
What is the SMILES notation for 4-[4-(9,10-diphenylanthracen-2-yl)phenyl]-2-methylpyrimidine?
The canonical SMILES for 4-[4-(9,10-diphenylanthracen-2-yl)phenyl]-2-methylpyrimidine is Cc1nccc(-c2ccc(-c3ccc4c(-c5ccccc5)c5ccccc5c(-c5ccccc5)c4c3)cc2)n1.
What is the InChIKey of 4-[4-(9,10-diphenylanthracen-2-yl)phenyl]-2-methylpyrimidine?
The InChIKey is PDLKNKHEZDYWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H26N2/c1-25-38-23-22-35(39-25)27-18-16-26(17-19-27)30-20-21-33-34(24-30)37(29-12-6-3-7-13-29)32-15-9-8-14-31(32)36(33)28-10-4-2-5-11-28/h2-24H,1H3.
What are the key properties of 4-[4-(9,10-diphenylanthracen-2-yl)phenyl]-2-methylpyrimidine?
4-[4-(9,10-diphenylanthracen-2-yl)phenyl]-2-methylpyrimidine 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-[4-(9,10-diphenylanthracen-2-yl)phenyl]-2-methylpyrimidine is sourced from PubChem (CID 90361680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).