2-[3-(2,4-dipyridin-2-ylquinazolin-5-yl)phenyl]-9-fluoro-1,10-phenanthroline

C36H21FN6 — CID 176785093

IUPAC2-[3-(2,4-dipyridin-2-ylquinazolin-5-yl)phenyl]-9-fluoro-1,10-phenanthroline
SMILESFc1ccc2ccc3ccc(-c4cccc(-c5cccc6nc(-c7ccccn7)nc(-c7ccccn7)c56)c4)nc3c2n1
InChIInChI=1S/C36H21FN6/c37-31-18-16-23-14-13-22-15-17-27(40-33(22)34(23)42-31)25-8-5-7-24(21-25)26-9-6-12-28-32(26)35(29-10-1-3-19-38-29)43-36(41-28)30-11-2-4-20-39-30/h1-21H
InChIKeyXNFILSWHJHMSHK-UHFFFAOYSA-N
MW556.60 g/mol
LogP8.32
Rot. Bonds4

About 2-[3-(2,4-dipyridin-2-ylquinazolin-5-yl)phenyl]-9-fluoro-1,10-phenanthroline

2-[3-(2,4-dipyridin-2-ylquinazolin-5-yl)phenyl]-9-fluoro-1,10-phenanthroline (PubChem CID 176785093) has the molecular formula C36H21FN6 and a molecular weight of 556.60 g/mol. Its IUPAC name is 2-[3-(2,4-dipyridin-2-ylquinazolin-5-yl)phenyl]-9-fluoro-1,10-phenanthroline.

Molecular Properties

Compound Name2-[3-(2,4-dipyridin-2-ylquinazolin-5-yl)phenyl]-9-fluoro-1,10-phenanthroline
PubChem CID176785093
Molecular FormulaC36H21FN6
Molecular Weight556.60 g/mol
Exact Mass556.18
IUPAC Name2-[3-(2,4-dipyridin-2-ylquinazolin-5-yl)phenyl]-9-fluoro-1,10-phenanthroline
SMILESFc1ccc2ccc3ccc(-c4cccc(-c5cccc6nc(-c7ccccn7)nc(-c7ccccn7)c56)c4)nc3c2n1
InChIInChI=1S/C36H21FN6/c37-31-18-16-23-14-13-22-15-17-27(40-33(22)34(23)42-31)25-8-5-7-24(21-25)26-9-6-12-28-32(26)35(29-10-1-3-19-38-29)43-36(41-28)30-11-2-4-20-39-30/h1-21H
InChIKeyXNFILSWHJHMSHK-UHFFFAOYSA-N
XLogP8.32
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.60
LogP ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

6-Methyl-N5-(3-(pyrimidin-4-yl)pyridin-2-yl)-N1-(3-(trifluoromethyl)phenyl)isoquinoline-1,5-diamine
CID 16214904
6-(9H-acridin-10-ylmethyl)pteridine-2,4-diamine
CID 483225
Baquiloprim
CID 9861430
Dibenzo(f,h)pyrido(2,3-b)quinoxaline
CID 258692
Pyrido[3,4-G]quinazoline-2,10-Diamine
CID 118988439
N-[4-(3-aminocyclohexen-1-yl)-3-pyridinyl]-2-(2,6-difluorophenyl)quinazolin-8-amine
CID 46186002
5-[(7,9,9-trimethyl-10H-1,10-phenanthrolin-5-yl)methyl]pyrimidine-2,4-diamine
CID 44301313
4,8-Dimethyl-2-[4-(2-pyrimidinyl)piperazino]quinoline
CID 1488106
7-(3-(trifluoromethyl)pyridin-2-yl)-N-(6-(trifluoromethyl)pyridin-3-yl)quinazolin-4-amine
CID 10127277
N-(2-methyl-5-(quinoxalin-2-yl)phenyl)-7-(pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 11154615
4-(1-(7-Fluoro-3-methyl-2-(2-pyridinyl)-4-quinolinyl)-3,3-dimethyl-2,3-dihydro-1H-indol-6-yl)-6-methyl-2-pyrimidinamine
CID 50938829
4-(1-(7-Fluoro-3-methyl-2-(2-pyridinyl)-4-quinolinyl)-3,3-dimethyl-2,3-dihydro-1h-indol-6-yl)-2-pyrimidinamine
CID 50939081

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,4-dipyridin-2-ylquinazolin-5-yl)phenyl]-9-fluoro-1,10-phenanthroline?
The IUPAC name of 2-[3-(2,4-dipyridin-2-ylquinazolin-5-yl)phenyl]-9-fluoro-1,10-phenanthroline (CID 176785093) is 2-[3-(2,4-dipyridin-2-ylquinazolin-5-yl)phenyl]-9-fluoro-1,10-phenanthroline.
What is the SMILES notation for 2-[3-(2,4-dipyridin-2-ylquinazolin-5-yl)phenyl]-9-fluoro-1,10-phenanthroline?
The canonical SMILES for 2-[3-(2,4-dipyridin-2-ylquinazolin-5-yl)phenyl]-9-fluoro-1,10-phenanthroline is Fc1ccc2ccc3ccc(-c4cccc(-c5cccc6nc(-c7ccccn7)nc(-c7ccccn7)c56)c4)nc3c2n1.
What is the InChIKey of 2-[3-(2,4-dipyridin-2-ylquinazolin-5-yl)phenyl]-9-fluoro-1,10-phenanthroline?
The InChIKey is XNFILSWHJHMSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21FN6/c37-31-18-16-23-14-13-22-15-17-27(40-33(22)34(23)42-31)25-8-5-7-24(21-25)26-9-6-12-28-32(26)35(29-10-1-3-19-38-29)43-36(41-28)30-11-2-4-20-39-30/h1-21H.
What are the key properties of 2-[3-(2,4-dipyridin-2-ylquinazolin-5-yl)phenyl]-9-fluoro-1,10-phenanthroline?
2-[3-(2,4-dipyridin-2-ylquinazolin-5-yl)phenyl]-9-fluoro-1,10-phenanthroline has a molecular weight of 556.60 g/mol, XLogP of 8.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,4-dipyridin-2-ylquinazolin-5-yl)phenyl]-9-fluoro-1,10-phenanthroline is sourced from PubChem (CID 176785093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).