4-[3,5-di(phenanthren-9-yl)phenyl]-2,6-diphenylpyrimidine

C50H32N2 — CID 89416703

IUPAC4-[3,5-di(phenanthren-9-yl)phenyl]-2,6-diphenylpyrimidine
SMILESc1ccc(-c2cc(-c3cc(-c4cc5ccccc5c5ccccc45)cc(-c4cc5ccccc5c5ccccc45)c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C50H32N2/c1-3-15-33(16-4-1)48-32-49(52-50(51-48)34-17-5-2-6-18-34)39-28-37(46-30-35-19-7-9-21-40(35)42-23-11-13-25-44(42)46)27-38(29-39)47-31-36-20-8-10-22-41(36)43-24-12-14-26-45(43)47/h1-32H
InChIKeyRXPHKZVBIFFWPP-UHFFFAOYSA-N
MW660.82 g/mol
LogP13.42
Rot. Bonds5

About 4-[3,5-di(phenanthren-9-yl)phenyl]-2,6-diphenylpyrimidine

4-[3,5-di(phenanthren-9-yl)phenyl]-2,6-diphenylpyrimidine (PubChem CID 89416703) has the molecular formula C50H32N2 and a molecular weight of 660.82 g/mol. Its IUPAC name is 4-[3,5-di(phenanthren-9-yl)phenyl]-2,6-diphenylpyrimidine.

Molecular Properties

Compound Name4-[3,5-di(phenanthren-9-yl)phenyl]-2,6-diphenylpyrimidine
PubChem CID89416703
Molecular FormulaC50H32N2
Molecular Weight660.82 g/mol
Exact Mass660.26
IUPAC Name4-[3,5-di(phenanthren-9-yl)phenyl]-2,6-diphenylpyrimidine
SMILESc1ccc(-c2cc(-c3cc(-c4cc5ccccc5c5ccccc45)cc(-c4cc5ccccc5c5ccccc45)c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C50H32N2/c1-3-15-33(16-4-1)48-32-49(52-50(51-48)34-17-5-2-6-18-34)39-28-37(46-30-35-19-7-9-21-40(35)42-23-11-13-25-44(42)46)27-38(29-39)47-31-36-20-8-10-22-41(36)43-24-12-14-26-45(43)47/h1-32H
InChIKeyRXPHKZVBIFFWPP-UHFFFAOYSA-N
XLogP13.42
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.82
LogP ≤ 513.42
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

4,6-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
2-[3-(2,6-dimethyl-4-pyridinyl)-5-phenanthren-9-ylphenyl]-4-phenyl-6-(4-phenylphenyl)pyrimidine
CID 176622469
2-[3-(2,6-dimethyl-3-pyridinyl)-5-phenanthren-9-ylphenyl]-4,6-diphenylpyrimidine
CID 176622520
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
2-(4-phenanthren-9-ylphenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 129150845
9-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenanthren-9-ylphenyl]-2-phenylcarbazole
CID 139500861
2-(3-phenanthren-9-yl-5-triphenylen-2-ylphenyl)-4,6-bis(4-phenylphenyl)pyridine
CID 176622498
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-[3,5-di(phenanthren-9-yl)phenyl]-2,6-diphenylpyrimidine?
The IUPAC name of 4-[3,5-di(phenanthren-9-yl)phenyl]-2,6-diphenylpyrimidine (CID 89416703) is 4-[3,5-di(phenanthren-9-yl)phenyl]-2,6-diphenylpyrimidine.
What is the SMILES notation for 4-[3,5-di(phenanthren-9-yl)phenyl]-2,6-diphenylpyrimidine?
The canonical SMILES for 4-[3,5-di(phenanthren-9-yl)phenyl]-2,6-diphenylpyrimidine is c1ccc(-c2cc(-c3cc(-c4cc5ccccc5c5ccccc45)cc(-c4cc5ccccc5c5ccccc45)c3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 4-[3,5-di(phenanthren-9-yl)phenyl]-2,6-diphenylpyrimidine?
The InChIKey is RXPHKZVBIFFWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32N2/c1-3-15-33(16-4-1)48-32-49(52-50(51-48)34-17-5-2-6-18-34)39-28-37(46-30-35-19-7-9-21-40(35)42-23-11-13-25-44(42)46)27-38(29-39)47-31-36-20-8-10-22-41(36)43-24-12-14-26-45(43)47/h1-32H.
What are the key properties of 4-[3,5-di(phenanthren-9-yl)phenyl]-2,6-diphenylpyrimidine?
4-[3,5-di(phenanthren-9-yl)phenyl]-2,6-diphenylpyrimidine has a molecular weight of 660.82 g/mol, XLogP of 13.42, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-di(phenanthren-9-yl)phenyl]-2,6-diphenylpyrimidine is sourced from PubChem (CID 89416703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).