2-[3-(1,5-dimethylpyridin-1-ium-3-yl)-5-phenanthren-9-ylphenyl]-4-phenyl-6-(3-phenylphenyl)pyrimidine

C49H36N3+ — CID 176622503

IUPAC2-[3-(1,5-dimethylpyridin-1-ium-3-yl)-5-phenanthren-9-ylphenyl]-4-phenyl-6-(3-phenylphenyl)pyrimidine
SMILESCc1cc(-c2cc(-c3nc(-c4ccccc4)cc(-c4cccc(-c5ccccc5)c4)n3)cc(-c3cc4ccccc4c4ccccc34)c2)c[n+](C)c1
InChIInChI=1S/C49H36N3/c1-33-24-42(32-52(2)31-33)39-26-40(46-29-37-18-9-10-21-43(37)44-22-11-12-23-45(44)46)28-41(27-39)49-50-47(35-16-7-4-8-17-35)30-48(51-49)38-20-13-19-36(25-38)34-14-5-3-6-15-34/h3-32H,1-2H3/q+1
InChIKeyXCWQRDZTCAFPIS-UHFFFAOYSA-N
MW666.85 g/mol
LogP11.92
Rot. Bonds6

About 2-[3-(1,5-dimethylpyridin-1-ium-3-yl)-5-phenanthren-9-ylphenyl]-4-phenyl-6-(3-phenylphenyl)pyrimidine

2-[3-(1,5-dimethylpyridin-1-ium-3-yl)-5-phenanthren-9-ylphenyl]-4-phenyl-6-(3-phenylphenyl)pyrimidine (PubChem CID 176622503) has the molecular formula C49H36N3+ and a molecular weight of 666.85 g/mol. Its IUPAC name is 2-[3-(1,5-dimethylpyridin-1-ium-3-yl)-5-phenanthren-9-ylphenyl]-4-phenyl-6-(3-phenylphenyl)pyrimidine.

Molecular Properties

Compound Name2-[3-(1,5-dimethylpyridin-1-ium-3-yl)-5-phenanthren-9-ylphenyl]-4-phenyl-6-(3-phenylphenyl)pyrimidine
PubChem CID176622503
Molecular FormulaC49H36N3+
Molecular Weight666.85 g/mol
Exact Mass666.29
IUPAC Name2-[3-(1,5-dimethylpyridin-1-ium-3-yl)-5-phenanthren-9-ylphenyl]-4-phenyl-6-(3-phenylphenyl)pyrimidine
SMILESCc1cc(-c2cc(-c3nc(-c4ccccc4)cc(-c4cccc(-c5ccccc5)c4)n3)cc(-c3cc4ccccc4c4ccccc34)c2)c[n+](C)c1
InChIInChI=1S/C49H36N3/c1-33-24-42(32-52(2)31-33)39-26-40(46-29-37-18-9-10-21-43(37)44-22-11-12-23-45(44)46)28-41(27-39)49-50-47(35-16-7-4-8-17-35)30-48(51-49)38-20-13-19-36(25-38)34-14-5-3-6-15-34/h3-32H,1-2H3/q+1
InChIKeyXCWQRDZTCAFPIS-UHFFFAOYSA-N
XLogP11.92
TPSA29.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.85
LogP ≤ 511.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[3-(1,5-dimethylpyridin-1-ium-3-yl)-5-phenanthren-9-ylphenyl]-4-phenyl-6-(3-phenylphenyl)pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-(2,6-dimethyl-4-pyridinyl)-5-phenanthren-9-ylphenyl]-4-phenyl-6-(4-phenylphenyl)pyrimidine
CID 176622469
4-(3-methylphenyl)-6-(4-phenanthren-9-ylphenyl)-2-phenylpyrimidine
CID 129128235
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
4,6-bis(3-phenanthren-9-ylphenyl)-2-phenylpyrimidine
CID 89416701
9-(3-methyl-5-phenylphenyl)phenanthrene
CID 156682596
2-[3-phenanthren-9-yl-5-(4-pyrimidin-2-ylphenyl)phenyl]-4,6-diphenylpyrimidine
CID 122416031
2-[3-(2,6-dimethyl-3-pyridinyl)-5-phenanthren-9-ylphenyl]-4,6-diphenylpyrimidine
CID 176622520
4-[3-(2,6-diphenyl-4-pyridinyl)-5-phenanthren-9-ylphenyl]-2,6-diphenylpyridine
CID 59428688
2-[3-(12-phenanthren-9-ylchrysen-6-yl)phenyl]-4-phenyl-6-(3-pyridin-4-ylphenyl)pyrimidine
CID 118314030
4-[3-(3,5-dimethylphenyl)phenyl]-2-[3-[3-(3,5-dimethylphenyl)phenyl]phenyl]-6-phenylpyrimidine
CID 59552862
2-ethyl-1-[3-phenanthren-9-yl-5-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]benzimidazole
CID 176622597

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,5-dimethylpyridin-1-ium-3-yl)-5-phenanthren-9-ylphenyl]-4-phenyl-6-(3-phenylphenyl)pyrimidine?
The IUPAC name of 2-[3-(1,5-dimethylpyridin-1-ium-3-yl)-5-phenanthren-9-ylphenyl]-4-phenyl-6-(3-phenylphenyl)pyrimidine (CID 176622503) is 2-[3-(1,5-dimethylpyridin-1-ium-3-yl)-5-phenanthren-9-ylphenyl]-4-phenyl-6-(3-phenylphenyl)pyrimidine.
What is the SMILES notation for 2-[3-(1,5-dimethylpyridin-1-ium-3-yl)-5-phenanthren-9-ylphenyl]-4-phenyl-6-(3-phenylphenyl)pyrimidine?
The canonical SMILES for 2-[3-(1,5-dimethylpyridin-1-ium-3-yl)-5-phenanthren-9-ylphenyl]-4-phenyl-6-(3-phenylphenyl)pyrimidine is Cc1cc(-c2cc(-c3nc(-c4ccccc4)cc(-c4cccc(-c5ccccc5)c4)n3)cc(-c3cc4ccccc4c4ccccc34)c2)c[n+](C)c1.
What is the InChIKey of 2-[3-(1,5-dimethylpyridin-1-ium-3-yl)-5-phenanthren-9-ylphenyl]-4-phenyl-6-(3-phenylphenyl)pyrimidine?
The InChIKey is XCWQRDZTCAFPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H36N3/c1-33-24-42(32-52(2)31-33)39-26-40(46-29-37-18-9-10-21-43(37)44-22-11-12-23-45(44)46)28-41(27-39)49-50-47(35-16-7-4-8-17-35)30-48(51-49)38-20-13-19-36(25-38)34-14-5-3-6-15-34/h3-32H,1-2H3/q+1.
What are the key properties of 2-[3-(1,5-dimethylpyridin-1-ium-3-yl)-5-phenanthren-9-ylphenyl]-4-phenyl-6-(3-phenylphenyl)pyrimidine?
2-[3-(1,5-dimethylpyridin-1-ium-3-yl)-5-phenanthren-9-ylphenyl]-4-phenyl-6-(3-phenylphenyl)pyrimidine has a molecular weight of 666.85 g/mol, XLogP of 11.92, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,5-dimethylpyridin-1-ium-3-yl)-5-phenanthren-9-ylphenyl]-4-phenyl-6-(3-phenylphenyl)pyrimidine is sourced from PubChem (CID 176622503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).