8-[5-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]-2-pyridinyl]quinoline

C46H28N4 — CID 118372253

IUPAC8-[5-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]-2-pyridinyl]quinoline
SMILESc1cnc2c(-c3ccc(-c4nc(-c5cc6ccccc6c6ccccc56)cc(-c5cc6ccccc6c6ccccc56)n4)cn3)cccc2c1
InChIInChI=1S/C46H28N4/c1-3-15-33-30(11-1)25-40(37-19-7-5-17-35(33)37)43-27-44(41-26-31-12-2-4-16-34(31)36-18-6-8-20-38(36)41)50-46(49-43)32-22-23-42(48-28-32)39-21-9-13-29-14-10-24-47-45(29)39/h1-28H
InChIKeyGFMNJJYWZMWZJU-UHFFFAOYSA-N
MW636.76 g/mol
LogP11.70
Rot. Bonds4

About 8-[5-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]-2-pyridinyl]quinoline

8-[5-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]-2-pyridinyl]quinoline (PubChem CID 118372253) has the molecular formula C46H28N4 and a molecular weight of 636.76 g/mol. Its IUPAC name is 8-[5-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]-2-pyridinyl]quinoline.

Molecular Properties

Compound Name8-[5-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]-2-pyridinyl]quinoline
PubChem CID118372253
Molecular FormulaC46H28N4
Molecular Weight636.76 g/mol
Exact Mass636.23
IUPAC Name8-[5-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]-2-pyridinyl]quinoline
SMILESc1cnc2c(-c3ccc(-c4nc(-c5cc6ccccc6c6ccccc56)cc(-c5cc6ccccc6c6ccccc56)n4)cn3)cccc2c1
InChIInChI=1S/C46H28N4/c1-3-15-33-30(11-1)25-40(37-19-7-5-17-35(33)37)43-27-44(41-26-31-12-2-4-16-34(31)36-18-6-8-20-38(36)41)50-46(49-43)32-22-23-42(48-28-32)39-21-9-13-29-14-10-24-47-45(29)39/h1-28H
InChIKeyGFMNJJYWZMWZJU-UHFFFAOYSA-N
XLogP11.70
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.76
LogP ≤ 511.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-[4-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]phenyl]quinoline
CID 58322534
2,6-di(phenanthren-9-yl)-4-(4-quinolin-8-ylphenyl)benzo[h]quinoline
CID 89137285
8-[3-(4-phenanthren-9-ylphenyl)-5-quinolin-8-ylphenyl]quinoline
CID 171422431
9-[4-[4-[4-[4-[2-(4-carbazol-9-ylphenyl)-6-(4-quinolin-8-ylphenyl)pyrimidin-4-yl]phenyl]phenyl]-6-(6-quinolin-8-yl-3-pyridinyl)pyrimidin-2-yl]phenyl]carbazole
CID 88557966
8-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]quinoline
CID 121402321
8-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]quinoline
CID 58462299
8-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]quinoline;1-[4-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]phenyl]isoquinoline;3-[4-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]phenyl]quinoline
CID 160773519
8-[6-[4-[4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-3-pyridinyl]quinoline
CID 129265610
3-[4-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]phenyl]isoquinoline
CID 90261775
8-[4-[6-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]quinoline
CID 130264267
8-[4-[4-(10-naphthalen-2-ylanthracen-9-yl)-6-(4-quinolin-8-ylphenyl)pyrimidin-2-yl]phenyl]quinoline
CID 58322624
3-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]phenyl]quinoline;3-[4-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-2-yl]phenyl]quinoline;8-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]phenyl]quinoline;8-[4-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-2-yl]phenyl]quinoline
CID 161138010

Frequently Asked Questions

What is the IUPAC name of 8-[5-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]-2-pyridinyl]quinoline?
The IUPAC name of 8-[5-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]-2-pyridinyl]quinoline (CID 118372253) is 8-[5-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]-2-pyridinyl]quinoline.
What is the SMILES notation for 8-[5-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]-2-pyridinyl]quinoline?
The canonical SMILES for 8-[5-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]-2-pyridinyl]quinoline is c1cnc2c(-c3ccc(-c4nc(-c5cc6ccccc6c6ccccc56)cc(-c5cc6ccccc6c6ccccc56)n4)cn3)cccc2c1.
What is the InChIKey of 8-[5-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]-2-pyridinyl]quinoline?
The InChIKey is GFMNJJYWZMWZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N4/c1-3-15-33-30(11-1)25-40(37-19-7-5-17-35(33)37)43-27-44(41-26-31-12-2-4-16-34(31)36-18-6-8-20-38(36)41)50-46(49-43)32-22-23-42(48-28-32)39-21-9-13-29-14-10-24-47-45(29)39/h1-28H.
What are the key properties of 8-[5-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]-2-pyridinyl]quinoline?
8-[5-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]-2-pyridinyl]quinoline has a molecular weight of 636.76 g/mol, XLogP of 11.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]-2-pyridinyl]quinoline is sourced from PubChem (CID 118372253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).