2-[4-(3,5-dipyridin-4-ylphenyl)-5a,9a-dihydrodibenzo-p-dioxin-1-yl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine

C55H37N5O2 — CID 154950878

IUPAC2-[4-(3,5-dipyridin-4-ylphenyl)-5a,9a-dihydrodibenzo-p-dioxin-1-yl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine
SMILESC1=CC2Oc3c(-c4cc(-c5ccncc5)cc(-c5ccncc5)c4)ccc(-c4nc(-c5cccc(-c6ccccc6)c5)nc(-c5cccc(-c6ccccc6)c5)n4)c3OC2C=C1
InChIInChI=1S/C55H37N5O2/c1-3-11-36(12-4-1)40-15-9-17-42(31-40)53-58-54(43-18-10-16-41(32-43)37-13-5-2-6-14-37)60-55(59-53)48-22-21-47(51-52(48)62-50-20-8-7-19-49(50)61-51)46-34-44(38-23-27-56-28-24-38)33-45(35-46)39-25-29-57-30-26-39/h1-35,49-50H
InChIKeyXSLGTGYSJSTEIN-UHFFFAOYSA-N
MW799.93 g/mol
LogP12.63
Rot. Bonds8

About 2-[4-(3,5-dipyridin-4-ylphenyl)-5a,9a-dihydrodibenzo-p-dioxin-1-yl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine

2-[4-(3,5-dipyridin-4-ylphenyl)-5a,9a-dihydrodibenzo-p-dioxin-1-yl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine (PubChem CID 154950878) has the molecular formula C55H37N5O2 and a molecular weight of 799.93 g/mol. Its IUPAC name is 2-[4-(3,5-dipyridin-4-ylphenyl)-5a,9a-dihydrodibenzo-p-dioxin-1-yl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-[4-(3,5-dipyridin-4-ylphenyl)-5a,9a-dihydrodibenzo-p-dioxin-1-yl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine
PubChem CID154950878
Molecular FormulaC55H37N5O2
Molecular Weight799.93 g/mol
Exact Mass799.29
IUPAC Name2-[4-(3,5-dipyridin-4-ylphenyl)-5a,9a-dihydrodibenzo-p-dioxin-1-yl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine
SMILESC1=CC2Oc3c(-c4cc(-c5ccncc5)cc(-c5ccncc5)c4)ccc(-c4nc(-c5cccc(-c6ccccc6)c5)nc(-c5cccc(-c6ccccc6)c5)n4)c3OC2C=C1
InChIInChI=1S/C55H37N5O2/c1-3-11-36(12-4-1)40-15-9-17-42(31-40)53-58-54(43-18-10-16-41(32-43)37-13-5-2-6-14-37)60-55(59-53)48-22-21-47(51-52(48)62-50-20-8-7-19-49(50)61-51)46-34-44(38-23-27-56-28-24-38)33-45(35-46)39-25-29-57-30-26-39/h1-35,49-50H
InChIKeyXSLGTGYSJSTEIN-UHFFFAOYSA-N
XLogP12.63
TPSA82.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.93
LogP ≤ 512.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[4-[4-(3,5-dipyridin-2-ylphenyl)phenyl]phenyl]-5a,9a-dihydrodibenzo-p-dioxin-1-yl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 154950860
2-[4-[4-(3,5-dipyridin-2-ylphenyl)-5a,9a-dihydrodibenzo-p-dioxin-1-yl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 154950847
2-[4-[4-(3,5-dipyridin-2-ylphenyl)-5a,9a-dihydrodibenzo-p-dioxin-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 154950863
2-dibenzofuran-4-yl-4-[4-[4-[4-(3,5-dipyridin-3-ylphenyl)-5a,9a-dihydrodibenzo-p-dioxin-1-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazine
CID 154950833
2-[4-[3-(3-phenylphenyl)-5-(4-phenylphenyl)phenyl]phenyl]-4,6-dipyridin-4-yl-1,3,5-triazine
CID 168835981
2,4-diphenyl-6-[4-[4-(4-pyridin-4-ylphenyl)phenyl]phenyl]-1,3,5-triazine;2-phenyl-4-(2-phenylphenyl)-6-[4-[4-(4-pyridin-4-ylphenyl)phenyl]phenyl]-1,3,5-triazine;2-phenyl-4-(3-phenylphenyl)-6-[4-[4-(4-pyridin-4-ylphenyl)phenyl]phenyl]-1,3,5-triazine;2-phenyl-4-(4-phenylphenyl)-6-[4-[4-(4-pyridin-4-ylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 167534445
2,4-bis(3,5-diphenylphenyl)-6-pyridin-4-yl-1,3,5-triazine
CID 153435475
2,4-diphenyl-6-[3-[3-[6-phenyl-4-(3-pyridin-4-ylphenyl)-2-pyridinyl]phenyl]phenyl]-1,3,5-triazine
CID 175141868
2,4-bis(4-phenylphenyl)-6-[3-(2-phenylphenyl)-5-pyridin-4-ylphenyl]-1,3,5-triazine
CID 155595102
2,4-diphenyl-6-[3-[3-[3-phenyl-5-(3-phenylphenyl)phenyl]phenyl]phenyl]-1,3,5-triazine
CID 122606672
2-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 121311586
2-(2,5-diphenylphenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 171052590

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,5-dipyridin-4-ylphenyl)-5a,9a-dihydrodibenzo-p-dioxin-1-yl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine?
The IUPAC name of 2-[4-(3,5-dipyridin-4-ylphenyl)-5a,9a-dihydrodibenzo-p-dioxin-1-yl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine (CID 154950878) is 2-[4-(3,5-dipyridin-4-ylphenyl)-5a,9a-dihydrodibenzo-p-dioxin-1-yl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-[4-(3,5-dipyridin-4-ylphenyl)-5a,9a-dihydrodibenzo-p-dioxin-1-yl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-[4-(3,5-dipyridin-4-ylphenyl)-5a,9a-dihydrodibenzo-p-dioxin-1-yl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine is C1=CC2Oc3c(-c4cc(-c5ccncc5)cc(-c5ccncc5)c4)ccc(-c4nc(-c5cccc(-c6ccccc6)c5)nc(-c5cccc(-c6ccccc6)c5)n4)c3OC2C=C1.
What is the InChIKey of 2-[4-(3,5-dipyridin-4-ylphenyl)-5a,9a-dihydrodibenzo-p-dioxin-1-yl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine?
The InChIKey is XSLGTGYSJSTEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H37N5O2/c1-3-11-36(12-4-1)40-15-9-17-42(31-40)53-58-54(43-18-10-16-41(32-43)37-13-5-2-6-14-37)60-55(59-53)48-22-21-47(51-52(48)62-50-20-8-7-19-49(50)61-51)46-34-44(38-23-27-56-28-24-38)33-45(35-46)39-25-29-57-30-26-39/h1-35,49-50H.
What are the key properties of 2-[4-(3,5-dipyridin-4-ylphenyl)-5a,9a-dihydrodibenzo-p-dioxin-1-yl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine?
2-[4-(3,5-dipyridin-4-ylphenyl)-5a,9a-dihydrodibenzo-p-dioxin-1-yl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine has a molecular weight of 799.93 g/mol, XLogP of 12.63, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,5-dipyridin-4-ylphenyl)-5a,9a-dihydrodibenzo-p-dioxin-1-yl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 154950878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).