7-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-phenylbenzo[e][1,3]benzoxazole

C39H25N3O — CID 138633590

IUPAC7-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-phenylbenzo[e][1,3]benzoxazole
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4ccc5c(ccc6oc(-c7ccccc7)nc65)c4)c3)n2)cc1
InChIInChI=1S/C39H25N3O/c1-4-11-26(12-5-1)34-25-35(27-13-6-2-7-14-27)41-38(40-34)32-18-10-17-29(24-32)30-19-21-33-31(23-30)20-22-36-37(33)42-39(43-36)28-15-8-3-9-16-28/h1-25H
InChIKeyOCBYZWIIENRCLF-UHFFFAOYSA-N
MW551.65 g/mol
LogP10.11
Rot. Bonds5

About 7-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-phenylbenzo[e][1,3]benzoxazole

7-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-phenylbenzo[e][1,3]benzoxazole (PubChem CID 138633590) has the molecular formula C39H25N3O and a molecular weight of 551.65 g/mol. Its IUPAC name is 7-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-phenylbenzo[e][1,3]benzoxazole.

Molecular Properties

Compound Name7-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-phenylbenzo[e][1,3]benzoxazole
PubChem CID138633590
Molecular FormulaC39H25N3O
Molecular Weight551.65 g/mol
Exact Mass551.20
IUPAC Name7-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-phenylbenzo[e][1,3]benzoxazole
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4ccc5c(ccc6oc(-c7ccccc7)nc65)c4)c3)n2)cc1
InChIInChI=1S/C39H25N3O/c1-4-11-26(12-5-1)34-25-35(27-13-6-2-7-14-27)41-38(40-34)32-18-10-17-29(24-32)30-19-21-33-31(23-30)20-22-36-37(33)42-39(43-36)28-15-8-3-9-16-28/h1-25H
InChIKeyOCBYZWIIENRCLF-UHFFFAOYSA-N
XLogP10.11
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.65
LogP ≤ 510.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

17-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene
CID 177086299
8-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenylphenanthro[2,1-e][1,3]benzoxazole
CID 170122475
2-phenyl-4-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole
CID 147571210
2-[3-[16-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl]phenyl]-4,6-diphenylpyrimidine
CID 67952807
5-phenyl-18-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene
CID 177086097
2-dibenzothiophen-4-yl-9-(4,6-diphenylpyrimidin-2-yl)naphtho[1,2-e][1,3]benzoxazole;10-(4,6-diphenylpyrimidin-2-yl)-2-phenylnaphtho[2,1-g][1,3]benzoxazole;9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-phenylnaphtho[1,2-e][1,3]benzoxazole
CID 161485729
8-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-phenylbenzo[g][1,3]benzoxazole
CID 138633638
15-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.014,19]icosa-1(12),2(10),3(7),4,8,13,15,17,19-nonaene
CID 177085924
2-[7-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-3-yl]-4,6-diphenylpyrimidine
CID 164799736
2-(6-phenylnaphthalen-2-yl)-4-[3-(6-phenylnaphthalen-2-yl)phenyl]-6-(4-phenylphenyl)pyrimidine
CID 170219577
2-phenyl-6-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole
CID 153017614
2-[3,5-bis(2-naphthalen-2-yl-6-phenylpyrimidin-4-yl)phenyl]benzo[e][1,3]benzoxazole;2-[3,5-bis(2-naphthalen-2-yl-6-phenylpyrimidin-4-yl)phenyl]-[1,3]oxazolo[4,5-b]pyridine;2-[3,5-bis(2-naphthalen-2-yl-6-phenylpyrimidin-4-yl)phenyl]phenanthro[9,10-d][1,3]oxazole
CID 159510993

Frequently Asked Questions

What is the IUPAC name of 7-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-phenylbenzo[e][1,3]benzoxazole?
The IUPAC name of 7-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-phenylbenzo[e][1,3]benzoxazole (CID 138633590) is 7-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-phenylbenzo[e][1,3]benzoxazole.
What is the SMILES notation for 7-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-phenylbenzo[e][1,3]benzoxazole?
The canonical SMILES for 7-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-phenylbenzo[e][1,3]benzoxazole is c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4ccc5c(ccc6oc(-c7ccccc7)nc65)c4)c3)n2)cc1.
What is the InChIKey of 7-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-phenylbenzo[e][1,3]benzoxazole?
The InChIKey is OCBYZWIIENRCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H25N3O/c1-4-11-26(12-5-1)34-25-35(27-13-6-2-7-14-27)41-38(40-34)32-18-10-17-29(24-32)30-19-21-33-31(23-30)20-22-36-37(33)42-39(43-36)28-15-8-3-9-16-28/h1-25H.
What are the key properties of 7-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-phenylbenzo[e][1,3]benzoxazole?
7-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-phenylbenzo[e][1,3]benzoxazole has a molecular weight of 551.65 g/mol, XLogP of 10.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-phenylbenzo[e][1,3]benzoxazole is sourced from PubChem (CID 138633590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).