4-[3-(4-pyren-1-ylphenyl)phenyl]-2,6-dipyridin-2-ylpyridine

C43H27N3 — CID 166685234

IUPAC4-[3-(4-pyren-1-ylphenyl)phenyl]-2,6-dipyridin-2-ylpyridine
SMILESc1ccc(-c2cc(-c3cccc(-c4ccc(-c5ccc6ccc7cccc8ccc5c6c78)cc4)c3)cc(-c3ccccn3)n2)nc1
InChIInChI=1S/C43H27N3/c1-3-23-44-38(11-1)40-26-35(27-41(46-40)39-12-2-4-24-45-39)34-10-6-9-33(25-34)28-13-15-29(16-14-28)36-21-19-32-18-17-30-7-5-8-31-20-22-37(36)43(32)42(30)31/h1-27H
InChIKeyAHFSDEGNYANNAJ-UHFFFAOYSA-N
MW585.71 g/mol
LogP11.10
Rot. Bonds5

About 4-[3-(4-pyren-1-ylphenyl)phenyl]-2,6-dipyridin-2-ylpyridine

4-[3-(4-pyren-1-ylphenyl)phenyl]-2,6-dipyridin-2-ylpyridine (PubChem CID 166685234) has the molecular formula C43H27N3 and a molecular weight of 585.71 g/mol. Its IUPAC name is 4-[3-(4-pyren-1-ylphenyl)phenyl]-2,6-dipyridin-2-ylpyridine.

Molecular Properties

Compound Name4-[3-(4-pyren-1-ylphenyl)phenyl]-2,6-dipyridin-2-ylpyridine
PubChem CID166685234
Molecular FormulaC43H27N3
Molecular Weight585.71 g/mol
Exact Mass585.22
IUPAC Name4-[3-(4-pyren-1-ylphenyl)phenyl]-2,6-dipyridin-2-ylpyridine
SMILESc1ccc(-c2cc(-c3cccc(-c4ccc(-c5ccc6ccc7cccc8ccc5c6c78)cc4)c3)cc(-c3ccccn3)n2)nc1
InChIInChI=1S/C43H27N3/c1-3-23-44-38(11-1)40-26-35(27-41(46-40)39-12-2-4-24-45-39)34-10-6-9-33(25-34)28-13-15-29(16-14-28)36-21-19-32-18-17-30-7-5-8-31-20-22-37(36)43(32)42(30)31/h1-27H
InChIKeyAHFSDEGNYANNAJ-UHFFFAOYSA-N
XLogP11.10
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.71
LogP ≤ 511.10
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

4-(4-pyren-1-ylphenyl)-2,6-dipyridin-2-ylpyridine
CID 175635810
4-[4-[2-(2-pyren-1-ylphenyl)phenyl]phenyl]-2,6-dipyridin-2-ylpyridine
CID 166684989
osmium;bis(4-(4-perylen-3-ylphenyl)-2,6-dipyridin-2-ylpyridine)
CID 170925486
1-[3-[3-phenyl-5-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-[4-[3-phenyl-5-(4-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-[3-[4-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene
CID 167610604
4-[3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-2,6-dipyridin-2-ylpyridine
CID 102048585
2-(3-pyren-1-ylphenyl)-9-pyridin-2-yl-1,10-phenanthroline
CID 134167551
1-[3-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-3-phenylbenzo[f]quinoline
CID 146185389
4-[4-[2-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]phenyl]phenyl]-2,6-dipyridin-2-ylpyridine
CID 122364716
2-(6-naphthalen-2-ylpyren-1-yl)pyridine
CID 118652991
1-[2-(4-pyren-1-ylphenyl)phenyl]pyrene;1-[3-(3-pyren-1-ylphenyl)phenyl]pyrene;1-[3-(4-pyren-1-ylphenyl)phenyl]pyrene
CID 161348592
4-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-2,6-dipyridin-2-ylpyridine
CID 122364714
3-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-10-phenyl-6-(3-phenylphenyl)phenanthridine
CID 146549139

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-pyren-1-ylphenyl)phenyl]-2,6-dipyridin-2-ylpyridine?
The IUPAC name of 4-[3-(4-pyren-1-ylphenyl)phenyl]-2,6-dipyridin-2-ylpyridine (CID 166685234) is 4-[3-(4-pyren-1-ylphenyl)phenyl]-2,6-dipyridin-2-ylpyridine.
What is the SMILES notation for 4-[3-(4-pyren-1-ylphenyl)phenyl]-2,6-dipyridin-2-ylpyridine?
The canonical SMILES for 4-[3-(4-pyren-1-ylphenyl)phenyl]-2,6-dipyridin-2-ylpyridine is c1ccc(-c2cc(-c3cccc(-c4ccc(-c5ccc6ccc7cccc8ccc5c6c78)cc4)c3)cc(-c3ccccn3)n2)nc1.
What is the InChIKey of 4-[3-(4-pyren-1-ylphenyl)phenyl]-2,6-dipyridin-2-ylpyridine?
The InChIKey is AHFSDEGNYANNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H27N3/c1-3-23-44-38(11-1)40-26-35(27-41(46-40)39-12-2-4-24-45-39)34-10-6-9-33(25-34)28-13-15-29(16-14-28)36-21-19-32-18-17-30-7-5-8-31-20-22-37(36)43(32)42(30)31/h1-27H.
What are the key properties of 4-[3-(4-pyren-1-ylphenyl)phenyl]-2,6-dipyridin-2-ylpyridine?
4-[3-(4-pyren-1-ylphenyl)phenyl]-2,6-dipyridin-2-ylpyridine has a molecular weight of 585.71 g/mol, XLogP of 11.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-pyren-1-ylphenyl)phenyl]-2,6-dipyridin-2-ylpyridine is sourced from PubChem (CID 166685234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).