2-[3-(2,6-dimethyl-4-pyridinyl)-5-phenanthren-9-ylphenyl]-4-phenyl-6-(4-phenylphenyl)pyrimidine

C49H35N3 — CID 176622469

IUPAC2-[3-(2,6-dimethyl-4-pyridinyl)-5-phenanthren-9-ylphenyl]-4-phenyl-6-(4-phenylphenyl)pyrimidine
SMILESCc1cc(-c2cc(-c3nc(-c4ccccc4)cc(-c4ccc(-c5ccccc5)cc4)n3)cc(-c3cc4ccccc4c4ccccc34)c2)cc(C)n1
InChIInChI=1S/C49H35N3/c1-32-25-39(26-33(2)50-32)40-27-41(46-30-38-17-9-10-18-43(38)44-19-11-12-20-45(44)46)29-42(28-40)49-51-47(36-15-7-4-8-16-36)31-48(52-49)37-23-21-35(22-24-37)34-13-5-3-6-14-34/h3-31H,1-2H3
InChIKeyMJJJTBACNQNWLY-UHFFFAOYSA-N
MW665.84 g/mol
LogP12.80
Rot. Bonds6

About 2-[3-(2,6-dimethyl-4-pyridinyl)-5-phenanthren-9-ylphenyl]-4-phenyl-6-(4-phenylphenyl)pyrimidine

2-[3-(2,6-dimethyl-4-pyridinyl)-5-phenanthren-9-ylphenyl]-4-phenyl-6-(4-phenylphenyl)pyrimidine (PubChem CID 176622469) has the molecular formula C49H35N3 and a molecular weight of 665.84 g/mol. Its IUPAC name is 2-[3-(2,6-dimethyl-4-pyridinyl)-5-phenanthren-9-ylphenyl]-4-phenyl-6-(4-phenylphenyl)pyrimidine.

Molecular Properties

Compound Name2-[3-(2,6-dimethyl-4-pyridinyl)-5-phenanthren-9-ylphenyl]-4-phenyl-6-(4-phenylphenyl)pyrimidine
PubChem CID176622469
Molecular FormulaC49H35N3
Molecular Weight665.84 g/mol
Exact Mass665.28
IUPAC Name2-[3-(2,6-dimethyl-4-pyridinyl)-5-phenanthren-9-ylphenyl]-4-phenyl-6-(4-phenylphenyl)pyrimidine
SMILESCc1cc(-c2cc(-c3nc(-c4ccccc4)cc(-c4ccc(-c5ccccc5)cc4)n3)cc(-c3cc4ccccc4c4ccccc34)c2)cc(C)n1
InChIInChI=1S/C49H35N3/c1-32-25-39(26-33(2)50-32)40-27-41(46-30-38-17-9-10-18-43(38)44-19-11-12-20-45(44)46)29-42(28-40)49-51-47(36-15-7-4-8-16-36)31-48(52-49)37-23-21-35(22-24-37)34-13-5-3-6-14-34/h3-31H,1-2H3
InChIKeyMJJJTBACNQNWLY-UHFFFAOYSA-N
XLogP12.80
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.84
LogP ≤ 512.80
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

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-[3,5-di(phenanthren-9-yl)phenyl]-2,6-diphenylpyrimidine
CID 89416703
4-[3-(4,6-diphenyl-2-pyridinyl)-5-phenanthren-9-ylphenyl]-2,6-dimethylpyrimidine
CID 122431113
4-[3-(2,6-diphenyl-4-pyridinyl)-5-phenanthren-9-ylphenyl]-2,6-diphenylpyridine
CID 59428688
2-[3-(1,5-dimethylpyridin-1-ium-3-yl)-5-phenanthren-9-ylphenyl]-4-phenyl-6-(3-phenylphenyl)pyrimidine
CID 176622503
3-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-5-phenanthren-9-ylphenyl]phenanthro[9,10-b]pyrazine
CID 176622556
4-(3-methylphenyl)-6-(4-phenanthren-9-ylphenyl)-2-phenylpyrimidine
CID 129128235
4,6-bis(3-phenanthren-9-ylphenyl)-2-phenylpyrimidine
CID 89416701
2-(3-phenanthren-9-yl-5-triphenylen-2-ylphenyl)-4,6-bis(4-phenylphenyl)pyridine
CID 176622498
9-(3-methyl-5-phenylphenyl)phenanthrene
CID 156682596
4-methyl-6-phenanthren-9-yl-2-phenylpyrimidine
CID 146568663

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,6-dimethyl-4-pyridinyl)-5-phenanthren-9-ylphenyl]-4-phenyl-6-(4-phenylphenyl)pyrimidine?
The IUPAC name of 2-[3-(2,6-dimethyl-4-pyridinyl)-5-phenanthren-9-ylphenyl]-4-phenyl-6-(4-phenylphenyl)pyrimidine (CID 176622469) is 2-[3-(2,6-dimethyl-4-pyridinyl)-5-phenanthren-9-ylphenyl]-4-phenyl-6-(4-phenylphenyl)pyrimidine.
What is the SMILES notation for 2-[3-(2,6-dimethyl-4-pyridinyl)-5-phenanthren-9-ylphenyl]-4-phenyl-6-(4-phenylphenyl)pyrimidine?
The canonical SMILES for 2-[3-(2,6-dimethyl-4-pyridinyl)-5-phenanthren-9-ylphenyl]-4-phenyl-6-(4-phenylphenyl)pyrimidine is Cc1cc(-c2cc(-c3nc(-c4ccccc4)cc(-c4ccc(-c5ccccc5)cc4)n3)cc(-c3cc4ccccc4c4ccccc34)c2)cc(C)n1.
What is the InChIKey of 2-[3-(2,6-dimethyl-4-pyridinyl)-5-phenanthren-9-ylphenyl]-4-phenyl-6-(4-phenylphenyl)pyrimidine?
The InChIKey is MJJJTBACNQNWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H35N3/c1-32-25-39(26-33(2)50-32)40-27-41(46-30-38-17-9-10-18-43(38)44-19-11-12-20-45(44)46)29-42(28-40)49-51-47(36-15-7-4-8-16-36)31-48(52-49)37-23-21-35(22-24-37)34-13-5-3-6-14-34/h3-31H,1-2H3.
What are the key properties of 2-[3-(2,6-dimethyl-4-pyridinyl)-5-phenanthren-9-ylphenyl]-4-phenyl-6-(4-phenylphenyl)pyrimidine?
2-[3-(2,6-dimethyl-4-pyridinyl)-5-phenanthren-9-ylphenyl]-4-phenyl-6-(4-phenylphenyl)pyrimidine has a molecular weight of 665.84 g/mol, XLogP of 12.80, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,6-dimethyl-4-pyridinyl)-5-phenanthren-9-ylphenyl]-4-phenyl-6-(4-phenylphenyl)pyrimidine is sourced from PubChem (CID 176622469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).