2-[9-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]dibenzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine

C49H33N5O — CID 163580766

IUPAC2-[9-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]dibenzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine
SMILESC1=CCC(c2cc(-c3ccccc3)nc(-c3ccc(-c4cccc5oc6c(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)cccc6c45)cc3)n2)C=C1
InChIInChI=1S/C49H33N5O/c1-5-15-33(16-6-1)41-31-42(34-17-7-2-8-18-34)51-46(50-41)37-29-27-32(28-30-37)38-23-14-26-43-44(38)39-24-13-25-40(45(39)55-43)49-53-47(35-19-9-3-10-20-35)52-48(54-49)36-21-11-4-12-22-36/h1-17,19-31,34H,18H2
InChIKeyGHIRXFFFDOKZKJ-UHFFFAOYSA-N
MW707.84 g/mol
LogP12.16
Rot. Bonds7

About 2-[9-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]dibenzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine

2-[9-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]dibenzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 163580766) has the molecular formula C49H33N5O and a molecular weight of 707.84 g/mol. Its IUPAC name is 2-[9-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]dibenzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[9-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]dibenzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine
PubChem CID163580766
Molecular FormulaC49H33N5O
Molecular Weight707.84 g/mol
Exact Mass707.27
IUPAC Name2-[9-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]dibenzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine
SMILESC1=CCC(c2cc(-c3ccccc3)nc(-c3ccc(-c4cccc5oc6c(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)cccc6c45)cc3)n2)C=C1
InChIInChI=1S/C49H33N5O/c1-5-15-33(16-6-1)41-31-42(34-17-7-2-8-18-34)51-46(50-41)37-29-27-32(28-30-37)38-23-14-26-43-44(38)39-24-13-25-40(45(39)55-43)49-53-47(35-19-9-3-10-20-35)52-48(54-49)36-21-11-4-12-22-36/h1-17,19-31,34H,18H2
InChIKeyGHIRXFFFDOKZKJ-UHFFFAOYSA-N
XLogP12.16
TPSA77.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.84
LogP ≤ 512.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[9-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]dibenzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine with MolForge

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Related Compounds

2-[6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 153263520
4-cyclohexa-2,4-dien-1-yl-6-phenyl-2-(8-triphenylen-2-yldibenzofuran-1-yl)pyrimidine
CID 134198873
2-cyclohexa-2,4-dien-1-yl-4-(6-dibenzofuran-4-yldibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 167183078
2,4-diphenyl-6-[6-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzofuran-1-yl]-1,3,5-triazine;2,4-diphenyl-6-[6-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-1,3,5-triazine
CID 159237047
4-cyclohexa-2,4-dien-1-yl-6-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-2-phenylpyrimidine
CID 137465892
9-[4-[9-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-6-phenyl-1,3,5-triazin-2-yl]-2-phenyl-9H-carbazol-9-ium
CID 163811390
2-cyclohexa-2,4-dien-1-yl-4-(6-phenanthren-9-yldibenzofuran-4-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 142343130
2-cyclohexa-2,4-dien-1-yl-4-phenyl-6-(8-triphenylen-2-yldibenzofuran-1-yl)-1,3,5-triazine
CID 167008294
2-cyclohexa-2,4-dien-1-yl-4-[3-(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)naphthalen-2-yl]-6-phenyl-1,3,5-triazine
CID 166656868
2-(4-dibenzofuran-4-ylphenyl)-4,6-diphenylpyrimidine
CID 134271754
4-[4-(4-dibenzofuran-1-ylphenyl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 121460855
2-(4-dibenzofuran-1-ylphenyl)-4-phenyl-6-(4-phenylphenyl)pyrimidine
CID 139304376

Frequently Asked Questions

What is the IUPAC name of 2-[9-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]dibenzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[9-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]dibenzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine (CID 163580766) is 2-[9-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]dibenzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[9-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]dibenzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[9-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]dibenzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine is C1=CCC(c2cc(-c3ccccc3)nc(-c3ccc(-c4cccc5oc6c(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)cccc6c45)cc3)n2)C=C1.
What is the InChIKey of 2-[9-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]dibenzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is GHIRXFFFDOKZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H33N5O/c1-5-15-33(16-6-1)41-31-42(34-17-7-2-8-18-34)51-46(50-41)37-29-27-32(28-30-37)38-23-14-26-43-44(38)39-24-13-25-40(45(39)55-43)49-53-47(35-19-9-3-10-20-35)52-48(54-49)36-21-11-4-12-22-36/h1-17,19-31,34H,18H2.
What are the key properties of 2-[9-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]dibenzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine?
2-[9-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]dibenzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 707.84 g/mol, XLogP of 12.16, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]dibenzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 163580766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).