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

C49H31N3 — CID 166684989

IUPAC4-[4-[2-(2-pyren-1-ylphenyl)phenyl]phenyl]-2,6-dipyridin-2-ylpyridine
SMILESc1ccc(-c2cc(-c3ccc(-c4ccccc4-c4ccccc4-c4ccc5ccc6cccc7ccc4c5c67)cc3)cc(-c3ccccn3)n2)nc1
InChIInChI=1S/C49H31N3/c1-2-13-39(40-14-3-4-15-41(40)42-26-24-36-23-22-34-10-9-11-35-25-27-43(42)49(36)48(34)35)38(12-1)33-20-18-32(19-21-33)37-30-46(44-16-5-7-28-50-44)52-47(31-37)45-17-6-8-29-51-45/h1-31H
InChIKeyVJOLKXLQUSYMER-UHFFFAOYSA-N
MW661.81 g/mol
LogP12.77
Rot. Bonds6

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

4-[4-[2-(2-pyren-1-ylphenyl)phenyl]phenyl]-2,6-dipyridin-2-ylpyridine (PubChem CID 166684989) has the molecular formula C49H31N3 and a molecular weight of 661.81 g/mol. Its IUPAC name is 4-[4-[2-(2-pyren-1-ylphenyl)phenyl]phenyl]-2,6-dipyridin-2-ylpyridine.

Molecular Properties

Compound Name4-[4-[2-(2-pyren-1-ylphenyl)phenyl]phenyl]-2,6-dipyridin-2-ylpyridine
PubChem CID166684989
Molecular FormulaC49H31N3
Molecular Weight661.81 g/mol
Exact Mass661.25
IUPAC Name4-[4-[2-(2-pyren-1-ylphenyl)phenyl]phenyl]-2,6-dipyridin-2-ylpyridine
SMILESc1ccc(-c2cc(-c3ccc(-c4ccccc4-c4ccccc4-c4ccc5ccc6cccc7ccc4c5c67)cc3)cc(-c3ccccn3)n2)nc1
InChIInChI=1S/C49H31N3/c1-2-13-39(40-14-3-4-15-41(40)42-26-24-36-23-22-34-10-9-11-35-25-27-43(42)49(36)48(34)35)38(12-1)33-20-18-32(19-21-33)37-30-46(44-16-5-7-28-50-44)52-47(31-37)45-17-6-8-29-51-45/h1-31H
InChIKeyVJOLKXLQUSYMER-UHFFFAOYSA-N
XLogP12.77
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.81
LogP ≤ 512.77
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-[3-(4-pyren-1-ylphenyl)phenyl]-2,6-dipyridin-2-ylpyridine
CID 166685234
osmium;bis(4-(4-perylen-3-ylphenyl)-2,6-dipyridin-2-ylpyridine)
CID 170925486
4-[4-[2-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]phenyl]phenyl]-2,6-dipyridin-2-ylpyridine
CID 122364716
4-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-2,6-dipyridin-2-ylpyridine
CID 122364714
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
2-(6-naphthalen-2-ylpyren-1-yl)pyridine
CID 118652991
9-[4-[6-(2-pyridin-2-ylphenyl)pyren-1-yl]phenyl]carbazole
CID 135130279
6-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-4-naphthalen-1-ylbenzo[k]phenanthridine
CID 146802959
6-[8-(4-pyridin-2-ylphenyl)pyren-1-yl]quinoline
CID 144554033
2-(3-pyren-1-ylphenyl)-9-pyridin-2-yl-1,10-phenanthroline
CID 134167551
4-[4-[4-(7,10-diphenylfluoranthen-8-yl)phenyl]phenyl]-2,6-dipyridin-2-ylpyridine
CID 118314559

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(2-pyren-1-ylphenyl)phenyl]phenyl]-2,6-dipyridin-2-ylpyridine?
The IUPAC name of 4-[4-[2-(2-pyren-1-ylphenyl)phenyl]phenyl]-2,6-dipyridin-2-ylpyridine (CID 166684989) is 4-[4-[2-(2-pyren-1-ylphenyl)phenyl]phenyl]-2,6-dipyridin-2-ylpyridine.
What is the SMILES notation for 4-[4-[2-(2-pyren-1-ylphenyl)phenyl]phenyl]-2,6-dipyridin-2-ylpyridine?
The canonical SMILES for 4-[4-[2-(2-pyren-1-ylphenyl)phenyl]phenyl]-2,6-dipyridin-2-ylpyridine is c1ccc(-c2cc(-c3ccc(-c4ccccc4-c4ccccc4-c4ccc5ccc6cccc7ccc4c5c67)cc3)cc(-c3ccccn3)n2)nc1.
What is the InChIKey of 4-[4-[2-(2-pyren-1-ylphenyl)phenyl]phenyl]-2,6-dipyridin-2-ylpyridine?
The InChIKey is VJOLKXLQUSYMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N3/c1-2-13-39(40-14-3-4-15-41(40)42-26-24-36-23-22-34-10-9-11-35-25-27-43(42)49(36)48(34)35)38(12-1)33-20-18-32(19-21-33)37-30-46(44-16-5-7-28-50-44)52-47(31-37)45-17-6-8-29-51-45/h1-31H.
What are the key properties of 4-[4-[2-(2-pyren-1-ylphenyl)phenyl]phenyl]-2,6-dipyridin-2-ylpyridine?
4-[4-[2-(2-pyren-1-ylphenyl)phenyl]phenyl]-2,6-dipyridin-2-ylpyridine has a molecular weight of 661.81 g/mol, XLogP of 12.77, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(2-pyren-1-ylphenyl)phenyl]phenyl]-2,6-dipyridin-2-ylpyridine is sourced from PubChem (CID 166684989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).