2-(3-cyclohexa-1,5-dien-1-yloxyphenyl)-4-[3-[2-(3-phenoxyphenyl)-6-phenyl-4-pyridinyl]phenyl]-6-phenylpyridine

C52H38N2O2 — CID 58692884

IUPAC2-(3-cyclohexa-1,5-dien-1-yloxyphenyl)-4-[3-[2-(3-phenoxyphenyl)-6-phenyl-4-pyridinyl]phenyl]-6-phenylpyridine
SMILESC1=CC(Oc2cccc(-c3cc(-c4cccc(-c5cc(-c6ccccc6)nc(-c6cccc(Oc7ccccc7)c6)c5)c4)cc(-c4ccccc4)n3)c2)=CCC1
InChIInChI=1S/C52H38N2O2/c1-5-16-37(17-6-1)49-33-43(35-51(53-49)41-22-14-28-47(31-41)55-45-24-9-3-10-25-45)39-20-13-21-40(30-39)44-34-50(38-18-7-2-8-19-38)54-52(36-44)42-23-15-29-48(32-42)56-46-26-11-4-12-27-46/h1-3,5-11,13-36H,4,12H2
InChIKeyKLJCVYDVKQRPED-UHFFFAOYSA-N
MW722.89 g/mol
LogP13.88
Rot. Bonds10

About 2-(3-cyclohexa-1,5-dien-1-yloxyphenyl)-4-[3-[2-(3-phenoxyphenyl)-6-phenyl-4-pyridinyl]phenyl]-6-phenylpyridine

2-(3-cyclohexa-1,5-dien-1-yloxyphenyl)-4-[3-[2-(3-phenoxyphenyl)-6-phenyl-4-pyridinyl]phenyl]-6-phenylpyridine (PubChem CID 58692884) has the molecular formula C52H38N2O2 and a molecular weight of 722.89 g/mol. Its IUPAC name is 2-(3-cyclohexa-1,5-dien-1-yloxyphenyl)-4-[3-[2-(3-phenoxyphenyl)-6-phenyl-4-pyridinyl]phenyl]-6-phenylpyridine.

Molecular Properties

Compound Name2-(3-cyclohexa-1,5-dien-1-yloxyphenyl)-4-[3-[2-(3-phenoxyphenyl)-6-phenyl-4-pyridinyl]phenyl]-6-phenylpyridine
PubChem CID58692884
Molecular FormulaC52H38N2O2
Molecular Weight722.89 g/mol
Exact Mass722.29
IUPAC Name2-(3-cyclohexa-1,5-dien-1-yloxyphenyl)-4-[3-[2-(3-phenoxyphenyl)-6-phenyl-4-pyridinyl]phenyl]-6-phenylpyridine
SMILESC1=CC(Oc2cccc(-c3cc(-c4cccc(-c5cc(-c6ccccc6)nc(-c6cccc(Oc7ccccc7)c6)c5)c4)cc(-c4ccccc4)n3)c2)=CCC1
InChIInChI=1S/C52H38N2O2/c1-5-16-37(17-6-1)49-33-43(35-51(53-49)41-22-14-28-47(31-41)55-45-24-9-3-10-25-45)39-20-13-21-40(30-39)44-34-50(38-18-7-2-8-19-38)54-52(36-44)42-23-15-29-48(32-42)56-46-26-11-4-12-27-46/h1-3,5-11,13-36H,4,12H2
InChIKeyKLJCVYDVKQRPED-UHFFFAOYSA-N
XLogP13.88
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.89
LogP ≤ 513.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

cyclohexa-1,5-dien-1-yloxybenzene
CID 21475481
4-[4-[4-[4-(2,6-diphenyl-4-pyridinyl)phenoxy]phenoxy]phenyl]-2,6-diphenylpyridine
CID 58692915
2,6-diphenyl-4-[3-(3-phenylphenyl)phenyl]pyridine
CID 58943255
bis(4-[4-[3-[4-[2,6-bis(4-phenylphenyl)-4-pyridinyl]phenyl]phenyl]phenyl]-2,6-bis(4-phenylphenyl)pyridine);2-[4-[4-[3-[4-[4-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]phenyl]phenyl]phenyl]-4,6-diphenylpyridine;4-[4-[4-[3-[4-[4-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]phenyl]phenyl]phenyl]-2,6-diphenylpyridine
CID 161135007
1-cyclohexa-1,5-dien-1-yloxy-3-propan-2-ylbenzene
CID 147337600
1-phenoxy-4-(3-phenylphenoxy)benzene
CID 14832823
2-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenoxy]phenyl]phenyl]-4,6-diphenylpyrimidine;2-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenoxy]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenoxy]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 157416880
4-[3-(2,6-diphenyl-4-pyridinyl)-5-phenylphenyl]-2,6-diphenylpyridine
CID 59428704
2-(3-cyclohexa-1,5-dien-1-ylphenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 144909896
CID 160726204
CID 160726204
2-[3-[3-(4,6-diphenyl-2-pyridinyl)phenyl]phenyl]-4-[3-[3-[6-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-4-phenyl-2-pyridinyl]phenyl]phenyl]-6-phenyl-1,3,5-triazine
CID 134447606
2-[3-(3,5-diphenylphenyl)-5-(4,6-diphenyl-2-pyridinyl)phenyl]-4,6-diphenylpyridine
CID 154599724

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclohexa-1,5-dien-1-yloxyphenyl)-4-[3-[2-(3-phenoxyphenyl)-6-phenyl-4-pyridinyl]phenyl]-6-phenylpyridine?
The IUPAC name of 2-(3-cyclohexa-1,5-dien-1-yloxyphenyl)-4-[3-[2-(3-phenoxyphenyl)-6-phenyl-4-pyridinyl]phenyl]-6-phenylpyridine (CID 58692884) is 2-(3-cyclohexa-1,5-dien-1-yloxyphenyl)-4-[3-[2-(3-phenoxyphenyl)-6-phenyl-4-pyridinyl]phenyl]-6-phenylpyridine.
What is the SMILES notation for 2-(3-cyclohexa-1,5-dien-1-yloxyphenyl)-4-[3-[2-(3-phenoxyphenyl)-6-phenyl-4-pyridinyl]phenyl]-6-phenylpyridine?
The canonical SMILES for 2-(3-cyclohexa-1,5-dien-1-yloxyphenyl)-4-[3-[2-(3-phenoxyphenyl)-6-phenyl-4-pyridinyl]phenyl]-6-phenylpyridine is C1=CC(Oc2cccc(-c3cc(-c4cccc(-c5cc(-c6ccccc6)nc(-c6cccc(Oc7ccccc7)c6)c5)c4)cc(-c4ccccc4)n3)c2)=CCC1.
What is the InChIKey of 2-(3-cyclohexa-1,5-dien-1-yloxyphenyl)-4-[3-[2-(3-phenoxyphenyl)-6-phenyl-4-pyridinyl]phenyl]-6-phenylpyridine?
The InChIKey is KLJCVYDVKQRPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H38N2O2/c1-5-16-37(17-6-1)49-33-43(35-51(53-49)41-22-14-28-47(31-41)55-45-24-9-3-10-25-45)39-20-13-21-40(30-39)44-34-50(38-18-7-2-8-19-38)54-52(36-44)42-23-15-29-48(32-42)56-46-26-11-4-12-27-46/h1-3,5-11,13-36H,4,12H2.
What are the key properties of 2-(3-cyclohexa-1,5-dien-1-yloxyphenyl)-4-[3-[2-(3-phenoxyphenyl)-6-phenyl-4-pyridinyl]phenyl]-6-phenylpyridine?
2-(3-cyclohexa-1,5-dien-1-yloxyphenyl)-4-[3-[2-(3-phenoxyphenyl)-6-phenyl-4-pyridinyl]phenyl]-6-phenylpyridine has a molecular weight of 722.89 g/mol, XLogP of 13.88, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclohexa-1,5-dien-1-yloxyphenyl)-4-[3-[2-(3-phenoxyphenyl)-6-phenyl-4-pyridinyl]phenyl]-6-phenylpyridine is sourced from PubChem (CID 58692884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).