3-[6-(1,10-phenanthrolin-3-yl)-2-phenylpyrimidin-4-yl]-1,10-phenanthroline

C34H20N6 — CID 146474053

IUPAC3-[6-(1,10-phenanthrolin-3-yl)-2-phenylpyrimidin-4-yl]-1,10-phenanthroline
SMILESc1ccc(-c2nc(-c3cnc4c(ccc5cccnc54)c3)cc(-c3cnc4c(ccc5cccnc54)c3)n2)cc1
InChIInChI=1S/C34H20N6/c1-2-6-23(7-3-1)34-39-28(26-16-24-12-10-21-8-4-14-35-30(21)32(24)37-19-26)18-29(40-34)27-17-25-13-11-22-9-5-15-36-31(22)33(25)38-20-27/h1-20H
InChIKeyBHPMGSXGHXEFLR-UHFFFAOYSA-N
MW512.58 g/mol
LogP7.67
Rot. Bonds3

About 3-[6-(1,10-phenanthrolin-3-yl)-2-phenylpyrimidin-4-yl]-1,10-phenanthroline

3-[6-(1,10-phenanthrolin-3-yl)-2-phenylpyrimidin-4-yl]-1,10-phenanthroline (PubChem CID 146474053) has the molecular formula C34H20N6 and a molecular weight of 512.58 g/mol. Its IUPAC name is 3-[6-(1,10-phenanthrolin-3-yl)-2-phenylpyrimidin-4-yl]-1,10-phenanthroline.

Molecular Properties

Compound Name3-[6-(1,10-phenanthrolin-3-yl)-2-phenylpyrimidin-4-yl]-1,10-phenanthroline
PubChem CID146474053
Molecular FormulaC34H20N6
Molecular Weight512.58 g/mol
Exact Mass512.17
IUPAC Name3-[6-(1,10-phenanthrolin-3-yl)-2-phenylpyrimidin-4-yl]-1,10-phenanthroline
SMILESc1ccc(-c2nc(-c3cnc4c(ccc5cccnc54)c3)cc(-c3cnc4c(ccc5cccnc54)c3)n2)cc1
InChIInChI=1S/C34H20N6/c1-2-6-23(7-3-1)34-39-28(26-16-24-12-10-21-8-4-14-35-30(21)32(24)37-19-26)18-29(40-34)27-17-25-13-11-22-9-5-15-36-31(22)33(25)38-20-27/h1-20H
InChIKeyBHPMGSXGHXEFLR-UHFFFAOYSA-N
XLogP7.67
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.58
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]quinolin-8-ol
CID 137052789
8-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]quinoline
CID 58462299
3-[4-[4-(1,10-phenanthrolin-3-yl)phenyl]phenyl]-1,10-phenanthroline
CID 118405011
3-[3-(1,10-phenanthrolin-3-yl)anthracen-2-yl]-1,10-phenanthroline
CID 170897527
7-[3-(2,6-diphenylpyrimidin-4-yl)-10-(8-hydroxyquinolin-7-yl)anthracen-9-yl]quinolin-8-ol
CID 136502667
8-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]quinoline
CID 121402321
4-phenyl-2-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,10-phenanthroline
CID 165168213
3-[6-(8-naphthalen-1-ylphenanthren-3-yl)naphthalen-2-yl]-1,10-phenanthroline;2-phenanthren-2-yl-4,6-di(triphenylen-2-yl)pyridine;2-phenanthren-2-yl-4,6-di(triphenylen-2-yl)pyrimidine;2-phenanthren-2-yl-4,6-di(triphenylen-2-yl)-1,3,5-triazine;2-phenanthren-2-yl-4-(4-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine;2-phenanthren-2-yl-4-phenyl-6-triphenylen-2-yl-1,3,5-triazine
CID 157409062
2-[6-(1,10-phenanthrolin-2-yl)-2-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]-1,10-phenanthroline
CID 146474033
3-[6-[3-(4-phenylphenyl)-5-quinolin-8-ylphenyl]-3-pyridinyl]-1,10-phenanthroline
CID 171459977
2-[4-(2-phenyl-6-triphenylen-2-ylpyrimidin-4-yl)naphthalen-1-yl]-1,10-phenanthroline
CID 168823379
8-[6-[4-[4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-3-pyridinyl]quinoline
CID 129265610

Frequently Asked Questions

What is the IUPAC name of 3-[6-(1,10-phenanthrolin-3-yl)-2-phenylpyrimidin-4-yl]-1,10-phenanthroline?
The IUPAC name of 3-[6-(1,10-phenanthrolin-3-yl)-2-phenylpyrimidin-4-yl]-1,10-phenanthroline (CID 146474053) is 3-[6-(1,10-phenanthrolin-3-yl)-2-phenylpyrimidin-4-yl]-1,10-phenanthroline.
What is the SMILES notation for 3-[6-(1,10-phenanthrolin-3-yl)-2-phenylpyrimidin-4-yl]-1,10-phenanthroline?
The canonical SMILES for 3-[6-(1,10-phenanthrolin-3-yl)-2-phenylpyrimidin-4-yl]-1,10-phenanthroline is c1ccc(-c2nc(-c3cnc4c(ccc5cccnc54)c3)cc(-c3cnc4c(ccc5cccnc54)c3)n2)cc1.
What is the InChIKey of 3-[6-(1,10-phenanthrolin-3-yl)-2-phenylpyrimidin-4-yl]-1,10-phenanthroline?
The InChIKey is BHPMGSXGHXEFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20N6/c1-2-6-23(7-3-1)34-39-28(26-16-24-12-10-21-8-4-14-35-30(21)32(24)37-19-26)18-29(40-34)27-17-25-13-11-22-9-5-15-36-31(22)33(25)38-20-27/h1-20H.
What are the key properties of 3-[6-(1,10-phenanthrolin-3-yl)-2-phenylpyrimidin-4-yl]-1,10-phenanthroline?
3-[6-(1,10-phenanthrolin-3-yl)-2-phenylpyrimidin-4-yl]-1,10-phenanthroline has a molecular weight of 512.58 g/mol, XLogP of 7.67, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(1,10-phenanthrolin-3-yl)-2-phenylpyrimidin-4-yl]-1,10-phenanthroline is sourced from PubChem (CID 146474053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).