2-[1-[3-(3-cyclohexa-1,5-dien-1-ylphenyl)-5-(3-phenylphenyl)phenyl]ethenyl]-4,6-diphenyl-1,3,5-triazine

C47H35N3 — CID 89110285

IUPAC2-[1-[3-(3-cyclohexa-1,5-dien-1-ylphenyl)-5-(3-phenylphenyl)phenyl]ethenyl]-4,6-diphenyl-1,3,5-triazine
SMILESC=C(c1cc(-c2cccc(C3=CCCC=C3)c2)cc(-c2cccc(-c3ccccc3)c2)c1)c1nc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C47H35N3/c1-33(45-48-46(36-20-10-4-11-21-36)50-47(49-45)37-22-12-5-13-23-37)42-30-43(40-26-14-24-38(28-40)34-16-6-2-7-17-34)32-44(31-42)41-27-15-25-39(29-41)35-18-8-3-9-19-35/h2,4-8,10-32H,1,3,9H2
InChIKeyMOBXVSOSEFDBHQ-UHFFFAOYSA-N
MW641.82 g/mol
LogP12.00
Rot. Bonds8

About 2-[1-[3-(3-cyclohexa-1,5-dien-1-ylphenyl)-5-(3-phenylphenyl)phenyl]ethenyl]-4,6-diphenyl-1,3,5-triazine

2-[1-[3-(3-cyclohexa-1,5-dien-1-ylphenyl)-5-(3-phenylphenyl)phenyl]ethenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 89110285) has the molecular formula C47H35N3 and a molecular weight of 641.82 g/mol. Its IUPAC name is 2-[1-[3-(3-cyclohexa-1,5-dien-1-ylphenyl)-5-(3-phenylphenyl)phenyl]ethenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[1-[3-(3-cyclohexa-1,5-dien-1-ylphenyl)-5-(3-phenylphenyl)phenyl]ethenyl]-4,6-diphenyl-1,3,5-triazine
PubChem CID89110285
Molecular FormulaC47H35N3
Molecular Weight641.82 g/mol
Exact Mass641.28
IUPAC Name2-[1-[3-(3-cyclohexa-1,5-dien-1-ylphenyl)-5-(3-phenylphenyl)phenyl]ethenyl]-4,6-diphenyl-1,3,5-triazine
SMILESC=C(c1cc(-c2cccc(C3=CCCC=C3)c2)cc(-c2cccc(-c3ccccc3)c2)c1)c1nc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C47H35N3/c1-33(45-48-46(36-20-10-4-11-21-36)50-47(49-45)37-22-12-5-13-23-37)42-30-43(40-26-14-24-38(28-40)34-16-6-2-7-17-34)32-44(31-42)41-27-15-25-39(29-41)35-18-8-3-9-19-35/h2,4-8,10-32H,1,3,9H2
InChIKeyMOBXVSOSEFDBHQ-UHFFFAOYSA-N
XLogP12.00
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.82
LogP ≤ 512.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-cyclohexa-1,5-dien-1-ylphenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 144909896
2-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-(4-methylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 144569103
2-[3-(3-cyclohexa-1,5-dien-1-yl-2,4,5-triphenylphenyl)phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 168932734
2-tert-butyl-4-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-6-(3,5-diphenylphenyl)-1,3,5-triazine
CID 130178259
2-cyclohexa-1,5-dien-1-yl-4-(4-phenylphenyl)-6-[4-[4-[4-(3-phenylphenyl)phenyl]heptan-4-yl]phenyl]-1,3,5-triazine
CID 146384916
4-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-6-(3,5-diphenylphenyl)-2-pyridin-3-ylpyrimidine
CID 145280952
2-[(3Z)-5-bromohexa-1,3,5-trien-2-yl]-4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazine
CID 163977720
2-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-(4-phenylphenyl)-1,3,5-triazine
CID 142451993
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
[3-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl] trifluoromethanesulfonate
CID 145233243
1-cyclohexa-1,5-dien-1-yl-3-(2-phenylphenyl)benzene
CID 145066213
2-cyclohexa-1,5-dien-1-yl-4-phenyl-6-[8-[3-phenyl-5-(3-phenylphenyl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
CID 134199069

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(3-cyclohexa-1,5-dien-1-ylphenyl)-5-(3-phenylphenyl)phenyl]ethenyl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[1-[3-(3-cyclohexa-1,5-dien-1-ylphenyl)-5-(3-phenylphenyl)phenyl]ethenyl]-4,6-diphenyl-1,3,5-triazine (CID 89110285) is 2-[1-[3-(3-cyclohexa-1,5-dien-1-ylphenyl)-5-(3-phenylphenyl)phenyl]ethenyl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[1-[3-(3-cyclohexa-1,5-dien-1-ylphenyl)-5-(3-phenylphenyl)phenyl]ethenyl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[1-[3-(3-cyclohexa-1,5-dien-1-ylphenyl)-5-(3-phenylphenyl)phenyl]ethenyl]-4,6-diphenyl-1,3,5-triazine is C=C(c1cc(-c2cccc(C3=CCCC=C3)c2)cc(-c2cccc(-c3ccccc3)c2)c1)c1nc(-c2ccccc2)nc(-c2ccccc2)n1.
What is the InChIKey of 2-[1-[3-(3-cyclohexa-1,5-dien-1-ylphenyl)-5-(3-phenylphenyl)phenyl]ethenyl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is MOBXVSOSEFDBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H35N3/c1-33(45-48-46(36-20-10-4-11-21-36)50-47(49-45)37-22-12-5-13-23-37)42-30-43(40-26-14-24-38(28-40)34-16-6-2-7-17-34)32-44(31-42)41-27-15-25-39(29-41)35-18-8-3-9-19-35/h2,4-8,10-32H,1,3,9H2.
What are the key properties of 2-[1-[3-(3-cyclohexa-1,5-dien-1-ylphenyl)-5-(3-phenylphenyl)phenyl]ethenyl]-4,6-diphenyl-1,3,5-triazine?
2-[1-[3-(3-cyclohexa-1,5-dien-1-ylphenyl)-5-(3-phenylphenyl)phenyl]ethenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 641.82 g/mol, XLogP of 12.00, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(3-cyclohexa-1,5-dien-1-ylphenyl)-5-(3-phenylphenyl)phenyl]ethenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 89110285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).