2-[3-(8,8-dimethylindeno[1,2-a]oxanthren-3-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)pyrimidine

C49H34N2O2 — CID 138575071

IUPAC2-[3-(8,8-dimethylindeno[1,2-a]oxanthren-3-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)pyrimidine
SMILESCC1(C)c2ccccc2-c2c1ccc1c2Oc2ccc(-c3cccc(-c4nc(-c5ccccc5)cc(-c5ccc(-c6ccccc6)cc5)n4)c3)cc2O1
InChIInChI=1S/C49H34N2O2/c1-49(2)39-19-10-9-18-38(39)46-40(49)25-27-44-47(46)53-43-26-24-36(29-45(43)52-44)35-16-11-17-37(28-35)48-50-41(33-14-7-4-8-15-33)30-42(51-48)34-22-20-32(21-23-34)31-12-5-3-6-13-31/h3-30H,1-2H3
InChIKeyBYVYTCDVTNWWOK-UHFFFAOYSA-N
MW682.82 g/mol
LogP13.02
Rot. Bonds5

About 2-[3-(8,8-dimethylindeno[1,2-a]oxanthren-3-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)pyrimidine

2-[3-(8,8-dimethylindeno[1,2-a]oxanthren-3-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)pyrimidine (PubChem CID 138575071) has the molecular formula C49H34N2O2 and a molecular weight of 682.82 g/mol. Its IUPAC name is 2-[3-(8,8-dimethylindeno[1,2-a]oxanthren-3-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)pyrimidine.

Molecular Properties

Compound Name2-[3-(8,8-dimethylindeno[1,2-a]oxanthren-3-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)pyrimidine
PubChem CID138575071
Molecular FormulaC49H34N2O2
Molecular Weight682.82 g/mol
Exact Mass682.26
IUPAC Name2-[3-(8,8-dimethylindeno[1,2-a]oxanthren-3-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)pyrimidine
SMILESCC1(C)c2ccccc2-c2c1ccc1c2Oc2ccc(-c3cccc(-c4nc(-c5ccccc5)cc(-c5ccc(-c6ccccc6)cc5)n4)c3)cc2O1
InChIInChI=1S/C49H34N2O2/c1-49(2)39-19-10-9-18-38(39)46-40(49)25-27-44-47(46)53-43-26-24-36(29-45(43)52-44)35-16-11-17-37(28-35)48-50-41(33-14-7-4-8-15-33)30-42(51-48)34-22-20-32(21-23-34)31-12-5-3-6-13-31/h3-30H,1-2H3
InChIKeyBYVYTCDVTNWWOK-UHFFFAOYSA-N
XLogP13.02
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.82
LogP ≤ 513.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(8,8-dimethylindeno[1,2-a]oxanthren-2-yl)phenyl]-6-phenyl-2-(3-phenylphenyl)pyrimidine
CID 138576173
4-(8,8-dimethylindeno[1,2-a]oxanthren-2-yl)-2-phenyl-6-(3-phenylphenyl)pyrimidine
CID 138575293
2-[4-(8,8-dimethylindeno[1,2-a]oxanthren-2-yl)phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 138575887
2-[4-(8,8-dimethylindeno[1,2-a]oxanthren-3-yl)phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 138575760
2-[3-(8,8-dimethylindeno[1,2-a]oxanthren-2-yl)phenyl]-4-naphthalen-2-yl-6-phenylpyrimidine
CID 138576140
4-[4-(8,8-dimethylindeno[1,2-a]oxanthren-2-yl)phenyl]-6-phenyl-2-(2-phenylphenyl)pyrimidine
CID 138575553
2-(9,9-dimethylfluoren-2-yl)-4-[3-(8,8-dimethylindeno[1,2-a]oxanthren-3-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 138575751
2-[4-(8,8-dimethylindeno[1,2-a]oxanthren-2-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
CID 138575901
4-(8,8-dimethylindeno[1,2-a]oxanthren-3-yl)-2-phenyl-6-triphenylen-2-ylpyrimidine
CID 138576153
2-(8,8-dimethylindeno[1,2-a]oxanthren-3-yl)-4-phenyl-6-(3-pyridin-2-ylphenyl)-1,3,5-triazine
CID 138575917
2-[2-(8,8-dimethylindeno[1,2-a]oxanthren-2-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 138575335
2-[3-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)pyrimidine
CID 138575721

Frequently Asked Questions

What is the IUPAC name of 2-[3-(8,8-dimethylindeno[1,2-a]oxanthren-3-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)pyrimidine?
The IUPAC name of 2-[3-(8,8-dimethylindeno[1,2-a]oxanthren-3-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)pyrimidine (CID 138575071) is 2-[3-(8,8-dimethylindeno[1,2-a]oxanthren-3-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)pyrimidine.
What is the SMILES notation for 2-[3-(8,8-dimethylindeno[1,2-a]oxanthren-3-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)pyrimidine?
The canonical SMILES for 2-[3-(8,8-dimethylindeno[1,2-a]oxanthren-3-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)pyrimidine is CC1(C)c2ccccc2-c2c1ccc1c2Oc2ccc(-c3cccc(-c4nc(-c5ccccc5)cc(-c5ccc(-c6ccccc6)cc5)n4)c3)cc2O1.
What is the InChIKey of 2-[3-(8,8-dimethylindeno[1,2-a]oxanthren-3-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)pyrimidine?
The InChIKey is BYVYTCDVTNWWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H34N2O2/c1-49(2)39-19-10-9-18-38(39)46-40(49)25-27-44-47(46)53-43-26-24-36(29-45(43)52-44)35-16-11-17-37(28-35)48-50-41(33-14-7-4-8-15-33)30-42(51-48)34-22-20-32(21-23-34)31-12-5-3-6-13-31/h3-30H,1-2H3.
What are the key properties of 2-[3-(8,8-dimethylindeno[1,2-a]oxanthren-3-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)pyrimidine?
2-[3-(8,8-dimethylindeno[1,2-a]oxanthren-3-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)pyrimidine has a molecular weight of 682.82 g/mol, XLogP of 13.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(8,8-dimethylindeno[1,2-a]oxanthren-3-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)pyrimidine is sourced from PubChem (CID 138575071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).