2-[2-dibenzo-p-dioxin-2-yl-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-4,6-diphenylpyrimidine

C50H32N4O2 — CID 174257491

IUPAC2-[2-dibenzo-p-dioxin-2-yl-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-4,6-diphenylpyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(c4)Oc4ccccc4O5)c(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c3)n2)cc1
InChIInChI=1S/C50H32N4O2/c1-5-15-33(16-6-1)41-31-42(34-17-7-2-8-18-34)52-49(51-41)38-25-27-39(37-26-28-47-48(30-37)56-46-24-14-13-23-45(46)55-47)40(29-38)50-53-43(35-19-9-3-10-20-35)32-44(54-50)36-21-11-4-12-22-36/h1-32H
InChIKeyAHMFYCYUDMMUAO-UHFFFAOYSA-N
MW720.83 g/mol
LogP12.83
Rot. Bonds7

About 2-[2-dibenzo-p-dioxin-2-yl-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-4,6-diphenylpyrimidine

2-[2-dibenzo-p-dioxin-2-yl-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-4,6-diphenylpyrimidine (PubChem CID 174257491) has the molecular formula C50H32N4O2 and a molecular weight of 720.83 g/mol. Its IUPAC name is 2-[2-dibenzo-p-dioxin-2-yl-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-4,6-diphenylpyrimidine.

Molecular Properties

Compound Name2-[2-dibenzo-p-dioxin-2-yl-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-4,6-diphenylpyrimidine
PubChem CID174257491
Molecular FormulaC50H32N4O2
Molecular Weight720.83 g/mol
Exact Mass720.25
IUPAC Name2-[2-dibenzo-p-dioxin-2-yl-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-4,6-diphenylpyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(c4)Oc4ccccc4O5)c(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c3)n2)cc1
InChIInChI=1S/C50H32N4O2/c1-5-15-33(16-6-1)41-31-42(34-17-7-2-8-18-34)52-49(51-41)38-25-27-39(37-26-28-47-48(30-37)56-46-24-14-13-23-45(46)55-47)40(29-38)50-53-43(35-19-9-3-10-20-35)32-44(54-50)36-21-11-4-12-22-36/h1-32H
InChIKeyAHMFYCYUDMMUAO-UHFFFAOYSA-N
XLogP12.83
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.83
LogP ≤ 512.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-(2,6-diphenylpyrimidin-4-yl)-2-phenoxathiin-2-ylphenyl]-4,6-diphenyl-1,3,5-triazine
CID 174257791
4-[2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)phenyl]-2,6-diphenylpyrimidine
CID 138574344
4-[4-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)naphthalen-1-yl]phenyl]-2,6-diphenylpyrimidine
CID 164937180
7-[7-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-3-quinolin-7-yldibenzo-p-dioxin-2-yl]quinoline
CID 146666292
2-[6-(4,6-diphenylpyrimidin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 153297762
4,6-diphenyl-2-[4-(2-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)phenyl]pyrimidine
CID 137389326
2-[3-[2-[2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]phenyl]phenyl]-4,6-diphenylpyrimidine
CID 167216324
4-phenyl-6-(2-phenylphenyl)-2-spiro[fluorene-9,9'-xanthene]-3'-ylpyrimidine
CID 137388581
2-[6-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-xanthene]-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 153297722
4-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-2,6-diphenylpyrimidine
CID 164937047
4-[4-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]phenyl]-2,6-diphenylpyrimidine
CID 164936933
2-[3-[4-[2-(3,4-diphenylphenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 163549585

Frequently Asked Questions

What is the IUPAC name of 2-[2-dibenzo-p-dioxin-2-yl-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-4,6-diphenylpyrimidine?
The IUPAC name of 2-[2-dibenzo-p-dioxin-2-yl-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-4,6-diphenylpyrimidine (CID 174257491) is 2-[2-dibenzo-p-dioxin-2-yl-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-4,6-diphenylpyrimidine.
What is the SMILES notation for 2-[2-dibenzo-p-dioxin-2-yl-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-4,6-diphenylpyrimidine?
The canonical SMILES for 2-[2-dibenzo-p-dioxin-2-yl-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-4,6-diphenylpyrimidine is c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(c4)Oc4ccccc4O5)c(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c3)n2)cc1.
What is the InChIKey of 2-[2-dibenzo-p-dioxin-2-yl-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-4,6-diphenylpyrimidine?
The InChIKey is AHMFYCYUDMMUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32N4O2/c1-5-15-33(16-6-1)41-31-42(34-17-7-2-8-18-34)52-49(51-41)38-25-27-39(37-26-28-47-48(30-37)56-46-24-14-13-23-45(46)55-47)40(29-38)50-53-43(35-19-9-3-10-20-35)32-44(54-50)36-21-11-4-12-22-36/h1-32H.
What are the key properties of 2-[2-dibenzo-p-dioxin-2-yl-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-4,6-diphenylpyrimidine?
2-[2-dibenzo-p-dioxin-2-yl-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-4,6-diphenylpyrimidine has a molecular weight of 720.83 g/mol, XLogP of 12.83, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-dibenzo-p-dioxin-2-yl-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-4,6-diphenylpyrimidine is sourced from PubChem (CID 174257491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).