4-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-6-(3,5-diphenylphenyl)-2-pyridin-3-ylpyrimidine

C45H33N3 — CID 145280952

IUPAC4-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-6-(3,5-diphenylphenyl)-2-pyridin-3-ylpyrimidine
SMILESC1=CC(c2cc(-c3ccccc3)cc(-c3cc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)nc(-c4cccnc4)n3)c2)=CCC1
InChIInChI=1S/C45H33N3/c1-5-14-32(15-6-1)37-24-38(33-16-7-2-8-17-33)27-41(26-37)43-30-44(48-45(47-43)36-22-13-23-46-31-36)42-28-39(34-18-9-3-10-19-34)25-40(29-42)35-20-11-4-12-21-35/h1-3,5-11,13-31H,4,12H2
InChIKeyGZLAEEFONVYKPP-UHFFFAOYSA-N
MW615.78 g/mol
LogP11.61
Rot. Bonds7

About 4-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-6-(3,5-diphenylphenyl)-2-pyridin-3-ylpyrimidine

4-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-6-(3,5-diphenylphenyl)-2-pyridin-3-ylpyrimidine (PubChem CID 145280952) has the molecular formula C45H33N3 and a molecular weight of 615.78 g/mol. Its IUPAC name is 4-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-6-(3,5-diphenylphenyl)-2-pyridin-3-ylpyrimidine.

Molecular Properties

Compound Name4-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-6-(3,5-diphenylphenyl)-2-pyridin-3-ylpyrimidine
PubChem CID145280952
Molecular FormulaC45H33N3
Molecular Weight615.78 g/mol
Exact Mass615.27
IUPAC Name4-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-6-(3,5-diphenylphenyl)-2-pyridin-3-ylpyrimidine
SMILESC1=CC(c2cc(-c3ccccc3)cc(-c3cc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)nc(-c4cccnc4)n3)c2)=CCC1
InChIInChI=1S/C45H33N3/c1-5-14-32(15-6-1)37-24-38(33-16-7-2-8-17-33)27-41(26-37)43-30-44(48-45(47-43)36-22-13-23-46-31-36)42-28-39(34-18-9-3-10-19-34)25-40(29-42)35-20-11-4-12-21-35/h1-3,5-11,13-31H,4,12H2
InChIKeyGZLAEEFONVYKPP-UHFFFAOYSA-N
XLogP11.61
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.78
LogP ≤ 511.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-(3-naphthalen-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 166831750
2-(3-cyclohexa-1,5-dien-1-ylphenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 144909896
4,6-bis(3,5-dipyridin-3-ylphenyl)-2-pyridin-3-ylpyrimidine
CID 102345540
4-(3-cyclohexa-1,5-dien-1-yl-5-dibenzofuran-2-ylphenyl)-6-(4-dibenzofuran-2-ylphenyl)-2-phenylpyrimidine
CID 164945015
2-tert-butyl-4-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-6-(3,5-diphenylphenyl)-1,3,5-triazine
CID 130178259
4-(3-bromo-5-pyridin-4-ylphenyl)-6-(4-phenylphenyl)-2-pyridin-3-ylpyrimidine
CID 155195925
4-(2,6-diphenylpyrimidin-4-yl)-6-[4-[6-(2,6-diphenylpyrimidin-4-yl)-2-pyridin-3-ylpyrimidin-4-yl]phenyl]-2-pyridin-3-ylpyrimidine
CID 167146178
2-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-4-(3,5-diphenylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine
CID 71108881
2-[1-[3-(3-cyclohexa-1,5-dien-1-ylphenyl)-5-(3-phenylphenyl)phenyl]ethenyl]-4,6-diphenyl-1,3,5-triazine
CID 89110285
2,4-diphenyl-6-[3-[4-(2-phenyl-6-pyridin-3-ylpyrimidin-4-yl)phenyl]phenyl]-1,3,5-triazine;2-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-6-pyridin-3-yl-1,3,5-triazine
CID 163812765
1-cyclohexa-1,5-dien-1-yl-3-(2-phenylphenyl)benzene
CID 145066213
4-(3-cyclohexa-1,5-dien-1-ylphenyl)-6-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
CID 177242684

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-6-(3,5-diphenylphenyl)-2-pyridin-3-ylpyrimidine?
The IUPAC name of 4-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-6-(3,5-diphenylphenyl)-2-pyridin-3-ylpyrimidine (CID 145280952) is 4-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-6-(3,5-diphenylphenyl)-2-pyridin-3-ylpyrimidine.
What is the SMILES notation for 4-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-6-(3,5-diphenylphenyl)-2-pyridin-3-ylpyrimidine?
The canonical SMILES for 4-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-6-(3,5-diphenylphenyl)-2-pyridin-3-ylpyrimidine is C1=CC(c2cc(-c3ccccc3)cc(-c3cc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)nc(-c4cccnc4)n3)c2)=CCC1.
What is the InChIKey of 4-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-6-(3,5-diphenylphenyl)-2-pyridin-3-ylpyrimidine?
The InChIKey is GZLAEEFONVYKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H33N3/c1-5-14-32(15-6-1)37-24-38(33-16-7-2-8-17-33)27-41(26-37)43-30-44(48-45(47-43)36-22-13-23-46-31-36)42-28-39(34-18-9-3-10-19-34)25-40(29-42)35-20-11-4-12-21-35/h1-3,5-11,13-31H,4,12H2.
What are the key properties of 4-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-6-(3,5-diphenylphenyl)-2-pyridin-3-ylpyrimidine?
4-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-6-(3,5-diphenylphenyl)-2-pyridin-3-ylpyrimidine has a molecular weight of 615.78 g/mol, XLogP of 11.61, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-6-(3,5-diphenylphenyl)-2-pyridin-3-ylpyrimidine is sourced from PubChem (CID 145280952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).