2-[3,5-bis(4-pyrimidin-2-ylphenyl)phenyl]-4-(4-phenylcyclohexa-1,5-dien-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine

C53H37N7 — CID 122543049

IUPAC2-[3,5-bis(4-pyrimidin-2-ylphenyl)phenyl]-4-(4-phenylcyclohexa-1,5-dien-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
SMILESC1=CC(c2ccccc2)CC=C1c1nc(-c2ccc(-c3ccccc3)cc2)nc(-c2cc(-c3ccc(-c4ncccn4)cc3)cc(-c3ccc(-c4ncccn4)cc3)c2)n1
InChIInChI=1S/C53H37N7/c1-3-9-36(10-4-1)38-13-25-44(26-14-38)51-58-52(45-27-15-39(16-28-45)37-11-5-2-6-12-37)60-53(59-51)48-34-46(40-17-21-42(22-18-40)49-54-29-7-30-55-49)33-47(35-48)41-19-23-43(24-20-41)50-56-31-8-32-57-50/h1-15,17-35,39H,16H2
InChIKeyLTFYGJXIFOGPDZ-UHFFFAOYSA-N
MW771.93 g/mol
LogP12.25
Rot. Bonds9

About 2-[3,5-bis(4-pyrimidin-2-ylphenyl)phenyl]-4-(4-phenylcyclohexa-1,5-dien-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine

2-[3,5-bis(4-pyrimidin-2-ylphenyl)phenyl]-4-(4-phenylcyclohexa-1,5-dien-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine (PubChem CID 122543049) has the molecular formula C53H37N7 and a molecular weight of 771.93 g/mol. Its IUPAC name is 2-[3,5-bis(4-pyrimidin-2-ylphenyl)phenyl]-4-(4-phenylcyclohexa-1,5-dien-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-[3,5-bis(4-pyrimidin-2-ylphenyl)phenyl]-4-(4-phenylcyclohexa-1,5-dien-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
PubChem CID122543049
Molecular FormulaC53H37N7
Molecular Weight771.93 g/mol
Exact Mass771.31
IUPAC Name2-[3,5-bis(4-pyrimidin-2-ylphenyl)phenyl]-4-(4-phenylcyclohexa-1,5-dien-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
SMILESC1=CC(c2ccccc2)CC=C1c1nc(-c2ccc(-c3ccccc3)cc2)nc(-c2cc(-c3ccc(-c4ncccn4)cc3)cc(-c3ccc(-c4ncccn4)cc3)c2)n1
InChIInChI=1S/C53H37N7/c1-3-9-36(10-4-1)38-13-25-44(26-14-38)51-58-52(45-27-15-39(16-28-45)37-11-5-2-6-12-37)60-53(59-51)48-34-46(40-17-21-42(22-18-40)49-54-29-7-30-55-49)33-47(35-48)41-19-23-43(24-20-41)50-56-31-8-32-57-50/h1-15,17-35,39H,16H2
InChIKeyLTFYGJXIFOGPDZ-UHFFFAOYSA-N
XLogP12.25
TPSA90.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.93
LogP ≤ 512.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-dibenzofuran-1-ylphenyl)-4-phenyl-6-(4-phenylcyclohexa-1,5-dien-1-yl)-1,3,5-triazine
CID 167008238
4-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)cyclohexa-2,4-dien-1-yl]phenyl]-2,6-dipyridin-2-ylpyridine
CID 159878535
2,4-diphenyl-6-[3-(4-pyrimidin-2-ylphenyl)phenyl]-1,3,5-triazine
CID 130184133
4-(4-phenylcyclohexa-1,5-dien-1-yl)aniline
CID 143057958
2,4-diphenyl-6-[5-(4-pyridin-2-ylcyclohexa-1,5-dien-1-yl)naphthalen-2-yl]-1,3,5-triazine
CID 134444959
4-(4-phenylcyclohexa-1,5-dien-1-yl)-N-[4-(4-phenylphenyl)phenyl]-N-[4-[4-(4-phenylphenyl)phenyl]phenyl]aniline
CID 134194276
2-[3,5-bis(4-pyrimidin-2-ylphenyl)phenyl]-4,6-dinaphthalen-2-yl-1,3,5-triazine
CID 58382639
2,4-diphenyl-6-[4-[4-(5-phenylnaphtho[1,2-b][1]benzofuran-7-yl)cyclohexa-2,4-dien-1-yl]phenyl]-1,3,5-triazine
CID 167113778
3-carbazol-9-yl-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(4-phenylcyclohexa-1,5-dien-1-yl)-6-(4-phenylphenyl)phenyl]-6-phenylcarbazole
CID 167403511
2-(6-methylidene-9,9-diphenyl-5H-fluoren-2-yl)-4-phenyl-6-[4-(4-phenylphenyl)cyclohexa-1,5-dien-1-yl]-1,3,5-triazine
CID 170227990
2-[3-[4-(6-methyl-3,4-dihydropyridin-3-yl)phenyl]-5-[4-(6-methyl-3-pyridinyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 130184264
4-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]cyclohexa-2,4-dien-1-yl]benzonitrile
CID 135247181

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(4-pyrimidin-2-ylphenyl)phenyl]-4-(4-phenylcyclohexa-1,5-dien-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine?
The IUPAC name of 2-[3,5-bis(4-pyrimidin-2-ylphenyl)phenyl]-4-(4-phenylcyclohexa-1,5-dien-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine (CID 122543049) is 2-[3,5-bis(4-pyrimidin-2-ylphenyl)phenyl]-4-(4-phenylcyclohexa-1,5-dien-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-[3,5-bis(4-pyrimidin-2-ylphenyl)phenyl]-4-(4-phenylcyclohexa-1,5-dien-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-[3,5-bis(4-pyrimidin-2-ylphenyl)phenyl]-4-(4-phenylcyclohexa-1,5-dien-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine is C1=CC(c2ccccc2)CC=C1c1nc(-c2ccc(-c3ccccc3)cc2)nc(-c2cc(-c3ccc(-c4ncccn4)cc3)cc(-c3ccc(-c4ncccn4)cc3)c2)n1.
What is the InChIKey of 2-[3,5-bis(4-pyrimidin-2-ylphenyl)phenyl]-4-(4-phenylcyclohexa-1,5-dien-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine?
The InChIKey is LTFYGJXIFOGPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H37N7/c1-3-9-36(10-4-1)38-13-25-44(26-14-38)51-58-52(45-27-15-39(16-28-45)37-11-5-2-6-12-37)60-53(59-51)48-34-46(40-17-21-42(22-18-40)49-54-29-7-30-55-49)33-47(35-48)41-19-23-43(24-20-41)50-56-31-8-32-57-50/h1-15,17-35,39H,16H2.
What are the key properties of 2-[3,5-bis(4-pyrimidin-2-ylphenyl)phenyl]-4-(4-phenylcyclohexa-1,5-dien-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine?
2-[3,5-bis(4-pyrimidin-2-ylphenyl)phenyl]-4-(4-phenylcyclohexa-1,5-dien-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 771.93 g/mol, XLogP of 12.25, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(4-pyrimidin-2-ylphenyl)phenyl]-4-(4-phenylcyclohexa-1,5-dien-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 122543049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).