2-[[4,6-bis(3-phenoxyphenyl)-1,3,5-triazin-2-yl]methyl]-4,6-bis(3-phenoxyphenyl)-1,3,5-triazine

C55H38N6O4 — CID 58299083

IUPAC2-[[4,6-bis(3-phenoxyphenyl)-1,3,5-triazin-2-yl]methyl]-4,6-bis(3-phenoxyphenyl)-1,3,5-triazine
SMILESc1ccc(Oc2cccc(-c3nc(Cc4nc(-c5cccc(Oc6ccccc6)c5)nc(-c5cccc(Oc6ccccc6)c5)n4)nc(-c4cccc(Oc5ccccc5)c4)n3)c2)cc1
InChIInChI=1S/C55H38N6O4/c1-5-21-42(22-6-1)62-46-29-13-17-38(33-46)52-56-50(57-53(60-52)39-18-14-30-47(34-39)63-43-23-7-2-8-24-43)37-51-58-54(40-19-15-31-48(35-40)64-44-25-9-3-10-26-44)61-55(59-51)41-20-16-32-49(36-41)65-45-27-11-4-12-28-45/h1-36H,37H2
InChIKeyUIYMKYQUGPRWIZ-UHFFFAOYSA-N
MW846.95 g/mol
LogP13.48
Rot. Bonds14

About 2-[[4,6-bis(3-phenoxyphenyl)-1,3,5-triazin-2-yl]methyl]-4,6-bis(3-phenoxyphenyl)-1,3,5-triazine

2-[[4,6-bis(3-phenoxyphenyl)-1,3,5-triazin-2-yl]methyl]-4,6-bis(3-phenoxyphenyl)-1,3,5-triazine (PubChem CID 58299083) has the molecular formula C55H38N6O4 and a molecular weight of 846.95 g/mol. Its IUPAC name is 2-[[4,6-bis(3-phenoxyphenyl)-1,3,5-triazin-2-yl]methyl]-4,6-bis(3-phenoxyphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-[[4,6-bis(3-phenoxyphenyl)-1,3,5-triazin-2-yl]methyl]-4,6-bis(3-phenoxyphenyl)-1,3,5-triazine
PubChem CID58299083
Molecular FormulaC55H38N6O4
Molecular Weight846.95 g/mol
Exact Mass846.30
IUPAC Name2-[[4,6-bis(3-phenoxyphenyl)-1,3,5-triazin-2-yl]methyl]-4,6-bis(3-phenoxyphenyl)-1,3,5-triazine
SMILESc1ccc(Oc2cccc(-c3nc(Cc4nc(-c5cccc(Oc6ccccc6)c5)nc(-c5cccc(Oc6ccccc6)c5)n4)nc(-c4cccc(Oc5ccccc5)c4)n3)c2)cc1
InChIInChI=1S/C55H38N6O4/c1-5-21-42(22-6-1)62-46-29-13-17-38(33-46)52-56-50(57-53(60-52)39-18-14-30-47(34-39)63-43-23-7-2-8-24-43)37-51-58-54(40-19-15-31-48(35-40)64-44-25-9-3-10-26-44)61-55(59-51)41-20-16-32-49(36-41)65-45-27-11-4-12-28-45/h1-36H,37H2
InChIKeyUIYMKYQUGPRWIZ-UHFFFAOYSA-N
XLogP13.48
TPSA114.26 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.95
LogP ≤ 513.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenoxy]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 155050379
2-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenoxy]phenyl]phenyl]-4,6-diphenylpyrimidine;2-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenoxy]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenoxy]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 157416880
2-[[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]methyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 58299195
1-phenoxy-4-(3-phenylphenoxy)benzene
CID 14832823
2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-4-(3-phenoxyphenyl)-6-phenyl-1,3,5-triazine
CID 155050262
2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenoxy]phenyl]-4-[4-(2-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 161050070
2-[3-(3-phenoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 23008142
2-dibenzofuran-1-yl-4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenoxy]phenyl]-6-phenyl-1,3,5-triazine
CID 155049995
2-[3-[2-(4,6-diphenylpyrimidin-2-yl)phenoxy]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 155049877
6-[(3-phenoxyphenyl)methyl]-1,3,5-triazine-2,4-diamine
CID 71468116
9-[4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenoxy]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-2-phenylcarbazole
CID 155050331
(3-phenoxyphenyl)methylphosphane
CID 70930904

Frequently Asked Questions

What is the IUPAC name of 2-[[4,6-bis(3-phenoxyphenyl)-1,3,5-triazin-2-yl]methyl]-4,6-bis(3-phenoxyphenyl)-1,3,5-triazine?
The IUPAC name of 2-[[4,6-bis(3-phenoxyphenyl)-1,3,5-triazin-2-yl]methyl]-4,6-bis(3-phenoxyphenyl)-1,3,5-triazine (CID 58299083) is 2-[[4,6-bis(3-phenoxyphenyl)-1,3,5-triazin-2-yl]methyl]-4,6-bis(3-phenoxyphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-[[4,6-bis(3-phenoxyphenyl)-1,3,5-triazin-2-yl]methyl]-4,6-bis(3-phenoxyphenyl)-1,3,5-triazine?
The canonical SMILES for 2-[[4,6-bis(3-phenoxyphenyl)-1,3,5-triazin-2-yl]methyl]-4,6-bis(3-phenoxyphenyl)-1,3,5-triazine is c1ccc(Oc2cccc(-c3nc(Cc4nc(-c5cccc(Oc6ccccc6)c5)nc(-c5cccc(Oc6ccccc6)c5)n4)nc(-c4cccc(Oc5ccccc5)c4)n3)c2)cc1.
What is the InChIKey of 2-[[4,6-bis(3-phenoxyphenyl)-1,3,5-triazin-2-yl]methyl]-4,6-bis(3-phenoxyphenyl)-1,3,5-triazine?
The InChIKey is UIYMKYQUGPRWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H38N6O4/c1-5-21-42(22-6-1)62-46-29-13-17-38(33-46)52-56-50(57-53(60-52)39-18-14-30-47(34-39)63-43-23-7-2-8-24-43)37-51-58-54(40-19-15-31-48(35-40)64-44-25-9-3-10-26-44)61-55(59-51)41-20-16-32-49(36-41)65-45-27-11-4-12-28-45/h1-36H,37H2.
What are the key properties of 2-[[4,6-bis(3-phenoxyphenyl)-1,3,5-triazin-2-yl]methyl]-4,6-bis(3-phenoxyphenyl)-1,3,5-triazine?
2-[[4,6-bis(3-phenoxyphenyl)-1,3,5-triazin-2-yl]methyl]-4,6-bis(3-phenoxyphenyl)-1,3,5-triazine has a molecular weight of 846.95 g/mol, XLogP of 13.48, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,6-bis(3-phenoxyphenyl)-1,3,5-triazin-2-yl]methyl]-4,6-bis(3-phenoxyphenyl)-1,3,5-triazine is sourced from PubChem (CID 58299083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).