2-[4-[4-(6-phenyl-2-quinolin-2-ylpyrimidin-4-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline

C47H29N5 — CID 168797186

IUPAC2-[4-[4-(6-phenyl-2-quinolin-2-ylpyrimidin-4-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline
SMILESc1ccc(-c2cc(-c3ccc(-c4ccc(-c5ccc6ccc7cccnc7c6n5)c5ccccc45)cc3)nc(-c3ccc4ccccc4n3)n2)cc1
InChIInChI=1S/C47H29N5/c1-2-9-31(10-3-1)43-29-44(52-47(51-43)42-27-22-32-11-4-7-15-40(32)49-42)33-18-16-30(17-19-33)36-24-25-39(38-14-6-5-13-37(36)38)41-26-23-35-21-20-34-12-8-28-48-45(34)46(35)50-41/h1-29H
InChIKeyFDFOEOSQQWRREO-UHFFFAOYSA-N
MW663.78 g/mol
LogP11.61
Rot. Bonds5

About 2-[4-[4-(6-phenyl-2-quinolin-2-ylpyrimidin-4-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline

2-[4-[4-(6-phenyl-2-quinolin-2-ylpyrimidin-4-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline (PubChem CID 168797186) has the molecular formula C47H29N5 and a molecular weight of 663.78 g/mol. Its IUPAC name is 2-[4-[4-(6-phenyl-2-quinolin-2-ylpyrimidin-4-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-[4-[4-(6-phenyl-2-quinolin-2-ylpyrimidin-4-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline
PubChem CID168797186
Molecular FormulaC47H29N5
Molecular Weight663.78 g/mol
Exact Mass663.24
IUPAC Name2-[4-[4-(6-phenyl-2-quinolin-2-ylpyrimidin-4-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline
SMILESc1ccc(-c2cc(-c3ccc(-c4ccc(-c5ccc6ccc7cccnc7c6n5)c5ccccc45)cc3)nc(-c3ccc4ccccc4n3)n2)cc1
InChIInChI=1S/C47H29N5/c1-2-9-31(10-3-1)43-29-44(52-47(51-43)42-27-22-32-11-4-7-15-40(32)49-42)33-18-16-30(17-19-33)36-24-25-39(38-14-6-5-13-37(36)38)41-26-23-35-21-20-34-12-8-28-48-45(34)46(35)50-41/h1-29H
InChIKeyFDFOEOSQQWRREO-UHFFFAOYSA-N
XLogP11.61
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.78
LogP ≤ 511.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-1-yl]-6-phenylpyrimidin-2-yl]quinoline
CID 170000154
2-[6-[7-[2-(4,6-diphenylpyrimidin-2-yl)quinolin-7-yl]quinolin-2-yl]naphthalen-2-yl]-1,10-phenanthroline
CID 164780822
2-phenyl-9-[4-[2-(2-pyrimidin-2-ylquinolin-7-yl)quinolin-7-yl]naphthalen-1-yl]-1,10-phenanthroline
CID 164779311
2-[10-[6-[2-(4,6-diphenylpyrimidin-2-yl)quinolin-6-yl]quinolin-2-yl]anthracen-9-yl]-1,10-phenanthroline;2-[6-[6-[2-(4,6-diphenylpyrimidin-2-yl)quinolin-6-yl]quinolin-2-yl]naphthalen-2-yl]-1,10-phenanthroline
CID 159792615
4-[7-[2-[4-(1,10-phenanthrolin-4-yl)phenyl]quinolin-6-yl]quinolin-2-yl]-1,10-phenanthroline;2-[4-[6-[2-(1,10-phenanthrolin-4-yl)quinolin-7-yl]quinolin-2-yl]phenyl]-9-phenyl-1,10-phenanthroline
CID 165088310
2-[4-(2-phenyl-6-triphenylen-2-ylpyrimidin-4-yl)naphthalen-1-yl]-1,10-phenanthroline
CID 168823379
2-[4-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-1-yl]-6-phenylpyrimidin-2-yl]quinoline
CID 170000157
2-[4-[4-(3,4,5-triphenylthiophen-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline
CID 166508849
2-[4-(1-phenylbenzo[f]quinolin-3-yl)phenyl]-1,10-phenanthroline
CID 138643771
5-[4-[4-[4-(1,10-phenanthrolin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzo[b][1,10]phenanthroline
CID 137472822
2-[4-[4-(2,4,5-triphenylthiophen-3-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline
CID 166508837
2-[4-[7-(2-pyridin-4-ylquinolin-7-yl)quinolin-2-yl]naphthalen-1-yl]-1,10-phenanthroline
CID 164780676

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(6-phenyl-2-quinolin-2-ylpyrimidin-4-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline?
The IUPAC name of 2-[4-[4-(6-phenyl-2-quinolin-2-ylpyrimidin-4-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline (CID 168797186) is 2-[4-[4-(6-phenyl-2-quinolin-2-ylpyrimidin-4-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline.
What is the SMILES notation for 2-[4-[4-(6-phenyl-2-quinolin-2-ylpyrimidin-4-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline?
The canonical SMILES for 2-[4-[4-(6-phenyl-2-quinolin-2-ylpyrimidin-4-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline is c1ccc(-c2cc(-c3ccc(-c4ccc(-c5ccc6ccc7cccnc7c6n5)c5ccccc45)cc3)nc(-c3ccc4ccccc4n3)n2)cc1.
What is the InChIKey of 2-[4-[4-(6-phenyl-2-quinolin-2-ylpyrimidin-4-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline?
The InChIKey is FDFOEOSQQWRREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N5/c1-2-9-31(10-3-1)43-29-44(52-47(51-43)42-27-22-32-11-4-7-15-40(32)49-42)33-18-16-30(17-19-33)36-24-25-39(38-14-6-5-13-37(36)38)41-26-23-35-21-20-34-12-8-28-48-45(34)46(35)50-41/h1-29H.
What are the key properties of 2-[4-[4-(6-phenyl-2-quinolin-2-ylpyrimidin-4-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline?
2-[4-[4-(6-phenyl-2-quinolin-2-ylpyrimidin-4-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline has a molecular weight of 663.78 g/mol, XLogP of 11.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(6-phenyl-2-quinolin-2-ylpyrimidin-4-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline is sourced from PubChem (CID 168797186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).