2-(6-phenylpyren-1-yl)-9-quinolin-3-yl-1,10-phenanthroline

C43H25N3 — CID 134167755

IUPAC2-(6-phenylpyren-1-yl)-9-quinolin-3-yl-1,10-phenanthroline
SMILESc1ccc(-c2ccc3ccc4c(-c5ccc6ccc7ccc(-c8cnc9ccccc9c8)nc7c6n5)ccc5ccc2c3c54)cc1
InChIInChI=1S/C43H25N3/c1-2-6-26(7-3-1)33-18-12-27-15-21-36-34(19-13-28-14-20-35(33)40(27)41(28)36)39-23-17-30-11-10-29-16-22-38(45-42(29)43(30)46-39)32-24-31-8-4-5-9-37(31)44-25-32/h1-25H
InChIKeyVGLOVZJGXYPZCG-UHFFFAOYSA-N
MW583.69 g/mol
LogP11.23
Rot. Bonds3

About 2-(6-phenylpyren-1-yl)-9-quinolin-3-yl-1,10-phenanthroline

2-(6-phenylpyren-1-yl)-9-quinolin-3-yl-1,10-phenanthroline (PubChem CID 134167755) has the molecular formula C43H25N3 and a molecular weight of 583.69 g/mol. Its IUPAC name is 2-(6-phenylpyren-1-yl)-9-quinolin-3-yl-1,10-phenanthroline.

Molecular Properties

Compound Name2-(6-phenylpyren-1-yl)-9-quinolin-3-yl-1,10-phenanthroline
PubChem CID134167755
Molecular FormulaC43H25N3
Molecular Weight583.69 g/mol
Exact Mass583.20
IUPAC Name2-(6-phenylpyren-1-yl)-9-quinolin-3-yl-1,10-phenanthroline
SMILESc1ccc(-c2ccc3ccc4c(-c5ccc6ccc7ccc(-c8cnc9ccccc9c8)nc7c6n5)ccc5ccc2c3c54)cc1
InChIInChI=1S/C43H25N3/c1-2-6-26(7-3-1)33-18-12-27-15-21-36-34(19-13-28-14-20-35(33)40(27)41(28)36)39-23-17-30-11-10-29-16-22-38(45-42(29)43(30)46-39)32-24-31-8-4-5-9-37(31)44-25-32/h1-25H
InChIKeyVGLOVZJGXYPZCG-UHFFFAOYSA-N
XLogP11.23
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.69
LogP ≤ 511.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-pyridin-3-yl-9-(6-quinolin-3-ylpyren-1-yl)-1,10-phenanthroline
CID 134167770
2-[4-(7-tert-butyl-3-phenylpyren-1-yl)phenyl]-9-quinolin-3-yl-1,10-phenanthroline
CID 134167824
2-(3-naphthalen-1-ylphenyl)-9-quinolin-3-yl-1,10-phenanthroline
CID 134167568
2-phenyl-9-(4-pyren-1-ylphenyl)-1,10-phenanthroline
CID 121460965
2-[4-[6-(2-quinolin-3-ylquinolin-6-yl)quinolin-2-yl]naphthalen-1-yl]-1,10-phenanthroline
CID 129208813
2-phenyl-9-(4-pyren-1-ylnaphthalen-1-yl)-1,10-phenanthroline
CID 134596590
2-(3,8-dipyridin-2-ylpyren-1-yl)pyridine;3-(6,8-dipyridin-2-ylpyren-1-yl)quinoline;2-(3-pyridin-2-yl-6-pyridin-3-ylpyren-1-yl)pyridine;2-(3-pyridin-2-yl-8-pyridin-3-ylpyren-1-yl)quinoline
CID 160769683
3-[10-[6-(10-quinolin-3-ylanthracen-9-yl)pyren-1-yl]anthracen-9-yl]quinoline
CID 59861508
2-phenyl-9-(6-pyren-1-yl-2-pyridinyl)-1,10-phenanthroline
CID 121277741
3-[2-[3-(6-phenylpyren-1-yl)phenyl]-6-(2-pyridin-3-ylphenyl)pyrimidin-4-yl]quinoline
CID 118314083
2-pyridin-3-yl-9-[6-(4-pyridin-2-ylphenyl)pyren-1-yl]-1,10-phenanthroline
CID 134167800
2-naphthalen-2-yl-9-[3-(6-quinolin-3-ylpyrazin-2-yl)phenyl]-1,10-phenanthroline
CID 134167446

Frequently Asked Questions

What is the IUPAC name of 2-(6-phenylpyren-1-yl)-9-quinolin-3-yl-1,10-phenanthroline?
The IUPAC name of 2-(6-phenylpyren-1-yl)-9-quinolin-3-yl-1,10-phenanthroline (CID 134167755) is 2-(6-phenylpyren-1-yl)-9-quinolin-3-yl-1,10-phenanthroline.
What is the SMILES notation for 2-(6-phenylpyren-1-yl)-9-quinolin-3-yl-1,10-phenanthroline?
The canonical SMILES for 2-(6-phenylpyren-1-yl)-9-quinolin-3-yl-1,10-phenanthroline is c1ccc(-c2ccc3ccc4c(-c5ccc6ccc7ccc(-c8cnc9ccccc9c8)nc7c6n5)ccc5ccc2c3c54)cc1.
What is the InChIKey of 2-(6-phenylpyren-1-yl)-9-quinolin-3-yl-1,10-phenanthroline?
The InChIKey is VGLOVZJGXYPZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H25N3/c1-2-6-26(7-3-1)33-18-12-27-15-21-36-34(19-13-28-14-20-35(33)40(27)41(28)36)39-23-17-30-11-10-29-16-22-38(45-42(29)43(30)46-39)32-24-31-8-4-5-9-37(31)44-25-32/h1-25H.
What are the key properties of 2-(6-phenylpyren-1-yl)-9-quinolin-3-yl-1,10-phenanthroline?
2-(6-phenylpyren-1-yl)-9-quinolin-3-yl-1,10-phenanthroline has a molecular weight of 583.69 g/mol, XLogP of 11.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-phenylpyren-1-yl)-9-quinolin-3-yl-1,10-phenanthroline is sourced from PubChem (CID 134167755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).