2-[3-(8,8-diphenylindeno[1,2-a]oxanthren-1-yl)phenyl]-4-naphthalen-2-yl-6-phenylpyrimidine

C57H36N2O2 — CID 138575631

IUPAC2-[3-(8,8-diphenylindeno[1,2-a]oxanthren-1-yl)phenyl]-4-naphthalen-2-yl-6-phenylpyrimidine
SMILESc1ccc(-c2cc(-c3ccc4ccccc4c3)nc(-c3cccc(-c4cccc5c4Oc4c(ccc6c4-c4ccccc4C6(c4ccccc4)c4ccccc4)O5)c3)n2)cc1
InChIInChI=1S/C57H36N2O2/c1-4-17-38(18-5-1)49-36-50(41-31-30-37-16-10-11-19-39(37)34-41)59-56(58-49)42-21-14-20-40(35-42)45-27-15-29-51-54(45)61-55-52(60-51)33-32-48-53(55)46-26-12-13-28-47(46)57(48,43-22-6-2-7-23-43)44-24-8-3-9-25-44/h1-36H
InChIKeyLDJSSARLAAZSHE-UHFFFAOYSA-N
MW780.93 g/mol
LogP14.56
Rot. Bonds6

About 2-[3-(8,8-diphenylindeno[1,2-a]oxanthren-1-yl)phenyl]-4-naphthalen-2-yl-6-phenylpyrimidine

2-[3-(8,8-diphenylindeno[1,2-a]oxanthren-1-yl)phenyl]-4-naphthalen-2-yl-6-phenylpyrimidine (PubChem CID 138575631) has the molecular formula C57H36N2O2 and a molecular weight of 780.93 g/mol. Its IUPAC name is 2-[3-(8,8-diphenylindeno[1,2-a]oxanthren-1-yl)phenyl]-4-naphthalen-2-yl-6-phenylpyrimidine.

Molecular Properties

Compound Name2-[3-(8,8-diphenylindeno[1,2-a]oxanthren-1-yl)phenyl]-4-naphthalen-2-yl-6-phenylpyrimidine
PubChem CID138575631
Molecular FormulaC57H36N2O2
Molecular Weight780.93 g/mol
Exact Mass780.28
IUPAC Name2-[3-(8,8-diphenylindeno[1,2-a]oxanthren-1-yl)phenyl]-4-naphthalen-2-yl-6-phenylpyrimidine
SMILESc1ccc(-c2cc(-c3ccc4ccccc4c3)nc(-c3cccc(-c4cccc5c4Oc4c(ccc6c4-c4ccccc4C6(c4ccccc4)c4ccccc4)O5)c3)n2)cc1
InChIInChI=1S/C57H36N2O2/c1-4-17-38(18-5-1)49-36-50(41-31-30-37-16-10-11-19-39(37)34-41)59-56(58-49)42-21-14-20-40(35-42)45-27-15-29-51-54(45)61-55-52(60-51)33-32-48-53(55)46-26-12-13-28-47(46)57(48,43-22-6-2-7-23-43)44-24-8-3-9-25-44/h1-36H
InChIKeyLDJSSARLAAZSHE-UHFFFAOYSA-N
XLogP14.56
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.93
LogP ≤ 514.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(8,8-diphenylindeno[1,2-a]oxanthren-4-yl)phenyl]-2,6-diphenylpyrimidine
CID 142561006
2-[4-(8,8-diphenylindeno[1,2-a]oxanthren-1-yl)phenyl]-4-phenyl-6-triphenylen-2-ylpyrimidine
CID 138575109
4-(8,8-diphenylindeno[1,2-a]oxanthren-1-yl)-6-phenyl-2-(2-phenylphenyl)pyrimidine
CID 138575818
4-(3-chlorophenyl)-2-(8,8-diphenylindeno[1,2-a]oxanthren-1-yl)-6-phenylpyrimidine
CID 138576055
4-(8,8-diphenylindeno[1,2-a]oxanthren-1-yl)-2-phenyl-6-(3-pyridin-2-ylphenyl)pyrimidine
CID 138575816
2-(8,8-diphenylindeno[1,2-a]oxanthren-3-yl)-4-phenyl-6-(2-phenylphenyl)pyrimidine
CID 138575666
4-(4-dibenzofuran-4-ylphenyl)-2-[4-(8,8-diphenylindeno[1,2-a]oxanthren-1-yl)phenyl]-6-phenylpyrimidine
CID 138575105
2-[3-(9,9-diphenylfluoren-2-yl)phenyl]-4-[4-[4-[3-(2-naphthalen-2-yl-6-phenylpyrimidin-4-yl)phenyl]-9,9-diphenylfluoren-3-yl]phenyl]-6-phenyl-1,3,5-triazine
CID 146221100
2-(8,8-diphenylindeno[1,2-a]oxanthren-4-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 138575639
2-[3-(8,8-dimethylindeno[1,2-a]oxanthren-2-yl)phenyl]-4-naphthalen-2-yl-6-phenylpyrimidine
CID 138576140
2-(4-dibenzofuran-4-ylphenyl)-4-[3-(8,8-diphenylindeno[1,2-a]oxanthren-1-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 138575029
4-[3-(8,8-diphenylindeno[1,2-a]oxanthren-2-yl)phenyl]-2-phenyl-6-triphenylen-2-ylpyrimidine
CID 138576040

Frequently Asked Questions

What is the IUPAC name of 2-[3-(8,8-diphenylindeno[1,2-a]oxanthren-1-yl)phenyl]-4-naphthalen-2-yl-6-phenylpyrimidine?
The IUPAC name of 2-[3-(8,8-diphenylindeno[1,2-a]oxanthren-1-yl)phenyl]-4-naphthalen-2-yl-6-phenylpyrimidine (CID 138575631) is 2-[3-(8,8-diphenylindeno[1,2-a]oxanthren-1-yl)phenyl]-4-naphthalen-2-yl-6-phenylpyrimidine.
What is the SMILES notation for 2-[3-(8,8-diphenylindeno[1,2-a]oxanthren-1-yl)phenyl]-4-naphthalen-2-yl-6-phenylpyrimidine?
The canonical SMILES for 2-[3-(8,8-diphenylindeno[1,2-a]oxanthren-1-yl)phenyl]-4-naphthalen-2-yl-6-phenylpyrimidine is c1ccc(-c2cc(-c3ccc4ccccc4c3)nc(-c3cccc(-c4cccc5c4Oc4c(ccc6c4-c4ccccc4C6(c4ccccc4)c4ccccc4)O5)c3)n2)cc1.
What is the InChIKey of 2-[3-(8,8-diphenylindeno[1,2-a]oxanthren-1-yl)phenyl]-4-naphthalen-2-yl-6-phenylpyrimidine?
The InChIKey is LDJSSARLAAZSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H36N2O2/c1-4-17-38(18-5-1)49-36-50(41-31-30-37-16-10-11-19-39(37)34-41)59-56(58-49)42-21-14-20-40(35-42)45-27-15-29-51-54(45)61-55-52(60-51)33-32-48-53(55)46-26-12-13-28-47(46)57(48,43-22-6-2-7-23-43)44-24-8-3-9-25-44/h1-36H.
What are the key properties of 2-[3-(8,8-diphenylindeno[1,2-a]oxanthren-1-yl)phenyl]-4-naphthalen-2-yl-6-phenylpyrimidine?
2-[3-(8,8-diphenylindeno[1,2-a]oxanthren-1-yl)phenyl]-4-naphthalen-2-yl-6-phenylpyrimidine has a molecular weight of 780.93 g/mol, XLogP of 14.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(8,8-diphenylindeno[1,2-a]oxanthren-1-yl)phenyl]-4-naphthalen-2-yl-6-phenylpyrimidine is sourced from PubChem (CID 138575631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).