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

C43H31N3 — CID 176622520

IUPAC2-[3-(2,6-dimethyl-3-pyridinyl)-5-phenanthren-9-ylphenyl]-4,6-diphenylpyrimidine
SMILESCc1ccc(-c2cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc(-c3cc4ccccc4c4ccccc34)c2)c(C)n1
InChIInChI=1S/C43H31N3/c1-28-21-22-36(29(2)44-28)33-23-34(40-26-32-17-9-10-18-37(32)38-19-11-12-20-39(38)40)25-35(24-33)43-45-41(30-13-5-3-6-14-30)27-42(46-43)31-15-7-4-8-16-31/h3-27H,1-2H3
InChIKeyDMEGEZYGSMKXSW-UHFFFAOYSA-N
MW589.74 g/mol
LogP11.13
Rot. Bonds5

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

2-[3-(2,6-dimethyl-3-pyridinyl)-5-phenanthren-9-ylphenyl]-4,6-diphenylpyrimidine (PubChem CID 176622520) has the molecular formula C43H31N3 and a molecular weight of 589.74 g/mol. Its IUPAC name is 2-[3-(2,6-dimethyl-3-pyridinyl)-5-phenanthren-9-ylphenyl]-4,6-diphenylpyrimidine.

Molecular Properties

Compound Name2-[3-(2,6-dimethyl-3-pyridinyl)-5-phenanthren-9-ylphenyl]-4,6-diphenylpyrimidine
PubChem CID176622520
Molecular FormulaC43H31N3
Molecular Weight589.74 g/mol
Exact Mass589.25
IUPAC Name2-[3-(2,6-dimethyl-3-pyridinyl)-5-phenanthren-9-ylphenyl]-4,6-diphenylpyrimidine
SMILESCc1ccc(-c2cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc(-c3cc4ccccc4c4ccccc34)c2)c(C)n1
InChIInChI=1S/C43H31N3/c1-28-21-22-36(29(2)44-28)33-23-34(40-26-32-17-9-10-18-37(32)38-19-11-12-20-39(38)40)25-35(24-33)43-45-41(30-13-5-3-6-14-30)27-42(46-43)31-15-7-4-8-16-31/h3-27H,1-2H3
InChIKeyDMEGEZYGSMKXSW-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

2-[3-(2,6-dimethyl-4-pyridinyl)-5-phenanthren-9-ylphenyl]-4-phenyl-6-(4-phenylphenyl)pyrimidine
CID 176622469
4-[3,5-di(phenanthren-9-yl)phenyl]-2,6-diphenylpyrimidine
CID 89416703
5-[3-(2,6-dimethyl-3-pyridinyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline
CID 159356699
2-[3-[4-(2,6-dimethyl-3-pyridinyl)phenyl]-5-phenanthren-3-ylphenyl]-4,6-diphenylpyrimidine;2-[3-[4-(4,6-dimethylpyrimidin-2-yl)phenyl]-5-phenylphenyl]-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine;2-[3-[4-(6-methyl-2-pyridinyl)phenyl]-5-phenylphenyl]-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine
CID 157472818
4,6-bis(3-phenanthren-9-ylphenyl)-2-phenylpyrimidine
CID 89416701
4-[3-(2,6-diphenyl-4-pyridinyl)-5-phenanthren-9-ylphenyl]-2,6-diphenylpyridine
CID 59428688
2-[3-phenanthren-9-yl-5-(4-pyrimidin-2-ylphenyl)phenyl]-4,6-diphenylpyrimidine
CID 122416031
4-(3-methylphenyl)-6-(4-phenanthren-9-ylphenyl)-2-phenylpyrimidine
CID 129128235
2-[3-(1,5-dimethylpyridin-1-ium-3-yl)-5-phenanthren-9-ylphenyl]-4-phenyl-6-(3-phenylphenyl)pyrimidine
CID 176622503
2-(11,11-dimethylbenzo[b]fluoren-2-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;2-[3-(2,6-dimethyl-3-pyridinyl)-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine;12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 167618869
4-methyl-6-phenanthren-9-yl-2-phenylpyrimidine
CID 146568663
4-[3-(4,6-diphenyl-2-pyridinyl)-5-phenanthren-9-ylphenyl]-2,6-dimethylpyrimidine
CID 122431113

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,6-dimethyl-3-pyridinyl)-5-phenanthren-9-ylphenyl]-4,6-diphenylpyrimidine?
The IUPAC name of 2-[3-(2,6-dimethyl-3-pyridinyl)-5-phenanthren-9-ylphenyl]-4,6-diphenylpyrimidine (CID 176622520) is 2-[3-(2,6-dimethyl-3-pyridinyl)-5-phenanthren-9-ylphenyl]-4,6-diphenylpyrimidine.
What is the SMILES notation for 2-[3-(2,6-dimethyl-3-pyridinyl)-5-phenanthren-9-ylphenyl]-4,6-diphenylpyrimidine?
The canonical SMILES for 2-[3-(2,6-dimethyl-3-pyridinyl)-5-phenanthren-9-ylphenyl]-4,6-diphenylpyrimidine is Cc1ccc(-c2cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc(-c3cc4ccccc4c4ccccc34)c2)c(C)n1.
What is the InChIKey of 2-[3-(2,6-dimethyl-3-pyridinyl)-5-phenanthren-9-ylphenyl]-4,6-diphenylpyrimidine?
The InChIKey is DMEGEZYGSMKXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H31N3/c1-28-21-22-36(29(2)44-28)33-23-34(40-26-32-17-9-10-18-37(32)38-19-11-12-20-39(38)40)25-35(24-33)43-45-41(30-13-5-3-6-14-30)27-42(46-43)31-15-7-4-8-16-31/h3-27H,1-2H3.
What are the key properties of 2-[3-(2,6-dimethyl-3-pyridinyl)-5-phenanthren-9-ylphenyl]-4,6-diphenylpyrimidine?
2-[3-(2,6-dimethyl-3-pyridinyl)-5-phenanthren-9-ylphenyl]-4,6-diphenylpyrimidine 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 2-[3-(2,6-dimethyl-3-pyridinyl)-5-phenanthren-9-ylphenyl]-4,6-diphenylpyrimidine is sourced from PubChem (CID 176622520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).