2-(3-cyclohexa-1,5-dien-1-ylphenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine

C39H29N3 — CID 144909896

IUPAC2-(3-cyclohexa-1,5-dien-1-ylphenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine
SMILESC1=CC(c2cccc(-c3nc(-c4cccc(-c5ccccc5)c4)nc(-c4cccc(-c5ccccc5)c4)n3)c2)=CCC1
InChIInChI=1S/C39H29N3/c1-4-13-28(14-5-1)31-19-10-22-34(25-31)37-40-38(35-23-11-20-32(26-35)29-15-6-2-7-16-29)42-39(41-37)36-24-12-21-33(27-36)30-17-8-3-9-18-30/h1-2,4-8,10-27H,3,9H2
InChIKeyKBMRLZTYDSVTBR-UHFFFAOYSA-N
MW539.68 g/mol
LogP9.94
Rot. Bonds6

About 2-(3-cyclohexa-1,5-dien-1-ylphenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine

2-(3-cyclohexa-1,5-dien-1-ylphenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine (PubChem CID 144909896) has the molecular formula C39H29N3 and a molecular weight of 539.68 g/mol. Its IUPAC name is 2-(3-cyclohexa-1,5-dien-1-ylphenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-(3-cyclohexa-1,5-dien-1-ylphenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine
PubChem CID144909896
Molecular FormulaC39H29N3
Molecular Weight539.68 g/mol
Exact Mass539.24
IUPAC Name2-(3-cyclohexa-1,5-dien-1-ylphenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine
SMILESC1=CC(c2cccc(-c3nc(-c4cccc(-c5ccccc5)c4)nc(-c4cccc(-c5ccccc5)c4)n3)c2)=CCC1
InChIInChI=1S/C39H29N3/c1-4-13-28(14-5-1)31-19-10-22-34(25-31)37-40-38(35-23-11-20-32(26-35)29-15-6-2-7-16-29)42-39(41-37)36-24-12-21-33(27-36)30-17-8-3-9-18-30/h1-2,4-8,10-27H,3,9H2
InChIKeyKBMRLZTYDSVTBR-UHFFFAOYSA-N
XLogP9.94
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.68
LogP ≤ 59.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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-[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-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-(4-methylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 144569103
2-tert-butyl-4-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-6-(3,5-diphenylphenyl)-1,3,5-triazine
CID 130178259
1-cyclohexa-1,5-dien-1-yl-3-(2-phenylphenyl)benzene
CID 145066213
4-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-6-(3,5-diphenylphenyl)-2-pyridin-3-ylpyrimidine
CID 145280952
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
9-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-cyclohexa-1,5-dien-1-ylcarbazole
CID 174355929
2-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-(4-phenylphenyl)-1,3,5-triazine
CID 142451993
2-cyclohexa-1,5-dien-1-yl-4-(4-dibenzofuran-1-ylnaphthalen-1-yl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 167183007
2-cyclohexa-1,5-dien-1-yl-4-(3-phenylphenyl)quinazoline
CID 142415982
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-(3-cyclohexa-1,5-dien-1-ylphenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine?
The IUPAC name of 2-(3-cyclohexa-1,5-dien-1-ylphenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine (CID 144909896) is 2-(3-cyclohexa-1,5-dien-1-ylphenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-(3-cyclohexa-1,5-dien-1-ylphenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-(3-cyclohexa-1,5-dien-1-ylphenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine is C1=CC(c2cccc(-c3nc(-c4cccc(-c5ccccc5)c4)nc(-c4cccc(-c5ccccc5)c4)n3)c2)=CCC1.
What is the InChIKey of 2-(3-cyclohexa-1,5-dien-1-ylphenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine?
The InChIKey is KBMRLZTYDSVTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H29N3/c1-4-13-28(14-5-1)31-19-10-22-34(25-31)37-40-38(35-23-11-20-32(26-35)29-15-6-2-7-16-29)42-39(41-37)36-24-12-21-33(27-36)30-17-8-3-9-18-30/h1-2,4-8,10-27H,3,9H2.
What are the key properties of 2-(3-cyclohexa-1,5-dien-1-ylphenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine?
2-(3-cyclohexa-1,5-dien-1-ylphenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine has a molecular weight of 539.68 g/mol, XLogP of 9.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclohexa-1,5-dien-1-ylphenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 144909896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).