4-[3-(12,12-dimethylfluoreno[1,2-b][1]benzofuran-3-yl)phenyl]-2,6-diphenylpyrimidine

C43H30N2O — CID 154602683

IUPAC4-[3-(12,12-dimethylfluoreno[1,2-b][1]benzofuran-3-yl)phenyl]-2,6-diphenylpyrimidine
SMILESCC1(C)c2ccc(-c3cccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)c3)cc2-c2ccc3c(oc4ccccc43)c21
InChIInChI=1S/C43H30N2O/c1-43(2)36-23-20-30(25-35(36)33-21-22-34-32-18-9-10-19-39(32)46-41(34)40(33)43)29-16-11-17-31(24-29)38-26-37(27-12-5-3-6-13-27)44-42(45-38)28-14-7-4-8-15-28/h3-26H,1-2H3
InChIKeyMURIMYBVEDBVBH-UHFFFAOYSA-N
MW590.73 g/mol
LogP11.35
Rot. Bonds4

About 4-[3-(12,12-dimethylfluoreno[1,2-b][1]benzofuran-3-yl)phenyl]-2,6-diphenylpyrimidine

4-[3-(12,12-dimethylfluoreno[1,2-b][1]benzofuran-3-yl)phenyl]-2,6-diphenylpyrimidine (PubChem CID 154602683) has the molecular formula C43H30N2O and a molecular weight of 590.73 g/mol. Its IUPAC name is 4-[3-(12,12-dimethylfluoreno[1,2-b][1]benzofuran-3-yl)phenyl]-2,6-diphenylpyrimidine.

Molecular Properties

Compound Name4-[3-(12,12-dimethylfluoreno[1,2-b][1]benzofuran-3-yl)phenyl]-2,6-diphenylpyrimidine
PubChem CID154602683
Molecular FormulaC43H30N2O
Molecular Weight590.73 g/mol
Exact Mass590.24
IUPAC Name4-[3-(12,12-dimethylfluoreno[1,2-b][1]benzofuran-3-yl)phenyl]-2,6-diphenylpyrimidine
SMILESCC1(C)c2ccc(-c3cccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)c3)cc2-c2ccc3c(oc4ccccc43)c21
InChIInChI=1S/C43H30N2O/c1-43(2)36-23-20-30(25-35(36)33-21-22-34-32-18-9-10-19-39(32)46-41(34)40(33)43)29-16-11-17-31(24-29)38-26-37(27-12-5-3-6-13-27)44-42(45-38)28-14-7-4-8-15-28/h3-26H,1-2H3
InChIKeyMURIMYBVEDBVBH-UHFFFAOYSA-N
XLogP11.35
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.73
LogP ≤ 511.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-10-yl)phenyl]-2,6-diphenylpyrimidine
CID 154602706
4-[3-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-10-yl)phenyl]-2,6-diphenylpyrimidine
CID 154602384
2-dibenzofuran-4-yl-4-[3-[3-[6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazine
CID 154614151
2-[3-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-10-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 118553010
4-(3-dibenzofuran-4-yl-5-phenylphenyl)-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171585086
4-[3-dibenzofuran-2-yl-5-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-2,6-diphenylpyrimidine
CID 171582716
4-dibenzofuran-4-yl-6-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]-2-phenylpyrimidine
CID 168779102
4-(3-dibenzofuran-4-yl-5-phenylphenyl)-2-[4-(9,9-dimethylfluoren-1-yl)phenyl]-6-phenylpyrimidine
CID 171585448
2-(12,12-dimethylfluoreno[1,2-b][1]benzofuran-9-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 130232482
4-[3-dibenzofuran-2-yl-5-(3-phenylphenyl)phenyl]-6-[3-(9,9-dimethylfluoren-3-yl)phenyl]-2-phenylpyrimidine
CID 171583701
2-[3-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-9-yl)phenyl]-4,6-diphenylpyridine
CID 154602531
4-dibenzofuran-3-yl-6-[3-dibenzofuran-2-yl-5-(9,9-dimethylfluoren-3-yl)phenyl]-2-phenylpyrimidine
CID 154950195

Frequently Asked Questions

What is the IUPAC name of 4-[3-(12,12-dimethylfluoreno[1,2-b][1]benzofuran-3-yl)phenyl]-2,6-diphenylpyrimidine?
The IUPAC name of 4-[3-(12,12-dimethylfluoreno[1,2-b][1]benzofuran-3-yl)phenyl]-2,6-diphenylpyrimidine (CID 154602683) is 4-[3-(12,12-dimethylfluoreno[1,2-b][1]benzofuran-3-yl)phenyl]-2,6-diphenylpyrimidine.
What is the SMILES notation for 4-[3-(12,12-dimethylfluoreno[1,2-b][1]benzofuran-3-yl)phenyl]-2,6-diphenylpyrimidine?
The canonical SMILES for 4-[3-(12,12-dimethylfluoreno[1,2-b][1]benzofuran-3-yl)phenyl]-2,6-diphenylpyrimidine is CC1(C)c2ccc(-c3cccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)c3)cc2-c2ccc3c(oc4ccccc43)c21.
What is the InChIKey of 4-[3-(12,12-dimethylfluoreno[1,2-b][1]benzofuran-3-yl)phenyl]-2,6-diphenylpyrimidine?
The InChIKey is MURIMYBVEDBVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H30N2O/c1-43(2)36-23-20-30(25-35(36)33-21-22-34-32-18-9-10-19-39(32)46-41(34)40(33)43)29-16-11-17-31(24-29)38-26-37(27-12-5-3-6-13-27)44-42(45-38)28-14-7-4-8-15-28/h3-26H,1-2H3.
What are the key properties of 4-[3-(12,12-dimethylfluoreno[1,2-b][1]benzofuran-3-yl)phenyl]-2,6-diphenylpyrimidine?
4-[3-(12,12-dimethylfluoreno[1,2-b][1]benzofuran-3-yl)phenyl]-2,6-diphenylpyrimidine has a molecular weight of 590.73 g/mol, XLogP of 11.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(12,12-dimethylfluoreno[1,2-b][1]benzofuran-3-yl)phenyl]-2,6-diphenylpyrimidine is sourced from PubChem (CID 154602683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).