4-(7,7-dimethylxantheno[5,6-b][1]benzofuran-9-yl)-2,6-diphenylpyrimidine

C37H26N2O2 — CID 126729058

IUPAC4-(7,7-dimethylxantheno[5,6-b][1]benzofuran-9-yl)-2,6-diphenylpyrimidine
SMILESCC1(C)c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2Oc2c1ccc1c2oc2ccccc21
InChIInChI=1S/C37H26N2O2/c1-37(2)28-19-18-27-26-15-9-10-16-32(26)40-34(27)35(28)41-33-20-17-25(21-29(33)37)31-22-30(23-11-5-3-6-12-23)38-36(39-31)24-13-7-4-8-14-24/h3-22H,1-2H3
InChIKeyBTSMGGBEPHHLNL-UHFFFAOYSA-N
MW530.63 g/mol
LogP9.81
Rot. Bonds3

About 4-(7,7-dimethylxantheno[5,6-b][1]benzofuran-9-yl)-2,6-diphenylpyrimidine

4-(7,7-dimethylxantheno[5,6-b][1]benzofuran-9-yl)-2,6-diphenylpyrimidine (PubChem CID 126729058) has the molecular formula C37H26N2O2 and a molecular weight of 530.63 g/mol. Its IUPAC name is 4-(7,7-dimethylxantheno[5,6-b][1]benzofuran-9-yl)-2,6-diphenylpyrimidine.

Molecular Properties

Compound Name4-(7,7-dimethylxantheno[5,6-b][1]benzofuran-9-yl)-2,6-diphenylpyrimidine
PubChem CID126729058
Molecular FormulaC37H26N2O2
Molecular Weight530.63 g/mol
Exact Mass530.20
IUPAC Name4-(7,7-dimethylxantheno[5,6-b][1]benzofuran-9-yl)-2,6-diphenylpyrimidine
SMILESCC1(C)c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2Oc2c1ccc1c2oc2ccccc21
InChIInChI=1S/C37H26N2O2/c1-37(2)28-19-18-27-26-15-9-10-16-32(26)40-34(27)35(28)41-33-20-17-25(21-29(33)37)31-22-30(23-11-5-3-6-12-23)38-36(39-31)24-13-7-4-8-14-24/h3-22H,1-2H3
InChIKeyBTSMGGBEPHHLNL-UHFFFAOYSA-N
XLogP9.81
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.63
LogP ≤ 59.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(7,7-dimethyl-[1]benzofuro[3,2-c]xanthen-10-yl)-2,6-diphenylpyrimidine
CID 126729223
4-[4-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-10-yl)phenyl]-2,6-diphenylpyrimidine
CID 154602706
7-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)-9,9-dimethylxanthene-3-carbonitrile
CID 163425591
4-(4-dibenzofuran-4-ylphenyl)-2-[4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-3'-yl)phenyl]-6-phenylpyrimidine
CID 167178156
4-[3-(12,12-dimethylfluoreno[1,2-b][1]benzofuran-3-yl)phenyl]-2,6-diphenylpyrimidine
CID 154602683
2-(4-dibenzofuran-4-ylphenyl)-4-[3-(8,8-dimethylindeno[1,2-a]oxanthren-1-yl)phenyl]-6-phenylpyrimidine
CID 138575270
2-[3-[6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-9,9-dimethylxanthene-4-carbonitrile
CID 163849567
2-[4-[4-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-10-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 154602556
2-[4-(7,7-dimethyl-[1]benzothiolo[3,2-c]xanthen-10-yl)phenyl]-4,6-diphenylpyrimidine
CID 126729193
4-(3-dibenzofuran-4-yl-5-phenylphenyl)-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171585086
4-dibenzofuran-3-yl-6-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-2-phenylpyrimidine
CID 121460851
2-[3-[4-(9,9-dimethylfluoren-2-yl)phenyl]dibenzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 142491277

Frequently Asked Questions

What is the IUPAC name of 4-(7,7-dimethylxantheno[5,6-b][1]benzofuran-9-yl)-2,6-diphenylpyrimidine?
The IUPAC name of 4-(7,7-dimethylxantheno[5,6-b][1]benzofuran-9-yl)-2,6-diphenylpyrimidine (CID 126729058) is 4-(7,7-dimethylxantheno[5,6-b][1]benzofuran-9-yl)-2,6-diphenylpyrimidine.
What is the SMILES notation for 4-(7,7-dimethylxantheno[5,6-b][1]benzofuran-9-yl)-2,6-diphenylpyrimidine?
The canonical SMILES for 4-(7,7-dimethylxantheno[5,6-b][1]benzofuran-9-yl)-2,6-diphenylpyrimidine is CC1(C)c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2Oc2c1ccc1c2oc2ccccc21.
What is the InChIKey of 4-(7,7-dimethylxantheno[5,6-b][1]benzofuran-9-yl)-2,6-diphenylpyrimidine?
The InChIKey is BTSMGGBEPHHLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H26N2O2/c1-37(2)28-19-18-27-26-15-9-10-16-32(26)40-34(27)35(28)41-33-20-17-25(21-29(33)37)31-22-30(23-11-5-3-6-12-23)38-36(39-31)24-13-7-4-8-14-24/h3-22H,1-2H3.
What are the key properties of 4-(7,7-dimethylxantheno[5,6-b][1]benzofuran-9-yl)-2,6-diphenylpyrimidine?
4-(7,7-dimethylxantheno[5,6-b][1]benzofuran-9-yl)-2,6-diphenylpyrimidine has a molecular weight of 530.63 g/mol, XLogP of 9.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7,7-dimethylxantheno[5,6-b][1]benzofuran-9-yl)-2,6-diphenylpyrimidine is sourced from PubChem (CID 126729058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).