2-[4-(7,7-dimethyl-[1]benzothiolo[3,2-c]xanthen-10-yl)phenyl]-4,6-diphenylpyrimidine

C43H30N2OS — CID 126729193

IUPAC2-[4-(7,7-dimethyl-[1]benzothiolo[3,2-c]xanthen-10-yl)phenyl]-4,6-diphenylpyrimidine
SMILESCC1(C)c2ccc(-c3ccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cc3)cc2Oc2c1ccc1c2sc2ccccc21
InChIInChI=1S/C43H30N2OS/c1-43(2)34-23-21-31(25-38(34)46-40-35(43)24-22-33-32-15-9-10-16-39(32)47-41(33)40)27-17-19-30(20-18-27)42-44-36(28-11-5-3-6-12-28)26-37(45-42)29-13-7-4-8-14-29/h3-26H,1-2H3
InChIKeyGWUHZFAZHFOALW-UHFFFAOYSA-N
MW622.79 g/mol
LogP11.94
Rot. Bonds4

About 2-[4-(7,7-dimethyl-[1]benzothiolo[3,2-c]xanthen-10-yl)phenyl]-4,6-diphenylpyrimidine

2-[4-(7,7-dimethyl-[1]benzothiolo[3,2-c]xanthen-10-yl)phenyl]-4,6-diphenylpyrimidine (PubChem CID 126729193) has the molecular formula C43H30N2OS and a molecular weight of 622.79 g/mol. Its IUPAC name is 2-[4-(7,7-dimethyl-[1]benzothiolo[3,2-c]xanthen-10-yl)phenyl]-4,6-diphenylpyrimidine.

Molecular Properties

Compound Name2-[4-(7,7-dimethyl-[1]benzothiolo[3,2-c]xanthen-10-yl)phenyl]-4,6-diphenylpyrimidine
PubChem CID126729193
Molecular FormulaC43H30N2OS
Molecular Weight622.79 g/mol
Exact Mass622.21
IUPAC Name2-[4-(7,7-dimethyl-[1]benzothiolo[3,2-c]xanthen-10-yl)phenyl]-4,6-diphenylpyrimidine
SMILESCC1(C)c2ccc(-c3ccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cc3)cc2Oc2c1ccc1c2sc2ccccc21
InChIInChI=1S/C43H30N2OS/c1-43(2)34-23-21-31(25-38(34)46-40-35(43)24-22-33-32-15-9-10-16-39(32)47-41(33)40)27-17-19-30(20-18-27)42-44-36(28-11-5-3-6-12-28)26-37(45-42)29-13-7-4-8-14-29/h3-26H,1-2H3
InChIKeyGWUHZFAZHFOALW-UHFFFAOYSA-N
XLogP11.94
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.79
LogP ≤ 511.94
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-(7,7-dimethylxantheno[5,6-b][1]benzofuran-9-yl)-2,6-diphenylpyrimidine
CID 126729058
4-[3-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-10-yl)phenyl]-2,6-diphenylpyridine;2-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-10-yl)-4-phenyl-6-(4-phenylphenyl)pyrimidine;2-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-10-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 159300913
4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171584152
4-(4-dibenzothiophen-3-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 164848878
2-[3-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-10-yl)phenyl]-4,6-diphenylpyrimidine;2-[3-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-10-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;4-[3-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-10-yl)phenyl]-2,6-diphenylpyridine;2-[3-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-10-yl)phenyl]-4,6-diphenylpyrimidine
CID 158703539
3-(3-dibenzothiophen-4-yl-5-phenylphenyl)-9,9-dimethylxanthene
CID 177298575
2-dibenzothiophen-3-yl-4-(10,10-dimethylspiro[anthracene-9,9'-xanthene]-2-yl)-6-phenylpyrimidine
CID 146495613
2-dibenzothiophen-3-yl-4-[4-(8,8-dimethylindeno[1,2-a]oxanthren-3-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 138575083
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-6-phenylpyrimidine
CID 171583556
4-[3-dibenzothiophen-4-yl-5-(3-phenylphenyl)phenyl]-6-[4-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 171585418
4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 153301922

Frequently Asked Questions

What is the IUPAC name of 2-[4-(7,7-dimethyl-[1]benzothiolo[3,2-c]xanthen-10-yl)phenyl]-4,6-diphenylpyrimidine?
The IUPAC name of 2-[4-(7,7-dimethyl-[1]benzothiolo[3,2-c]xanthen-10-yl)phenyl]-4,6-diphenylpyrimidine (CID 126729193) is 2-[4-(7,7-dimethyl-[1]benzothiolo[3,2-c]xanthen-10-yl)phenyl]-4,6-diphenylpyrimidine.
What is the SMILES notation for 2-[4-(7,7-dimethyl-[1]benzothiolo[3,2-c]xanthen-10-yl)phenyl]-4,6-diphenylpyrimidine?
The canonical SMILES for 2-[4-(7,7-dimethyl-[1]benzothiolo[3,2-c]xanthen-10-yl)phenyl]-4,6-diphenylpyrimidine is CC1(C)c2ccc(-c3ccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cc3)cc2Oc2c1ccc1c2sc2ccccc21.
What is the InChIKey of 2-[4-(7,7-dimethyl-[1]benzothiolo[3,2-c]xanthen-10-yl)phenyl]-4,6-diphenylpyrimidine?
The InChIKey is GWUHZFAZHFOALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H30N2OS/c1-43(2)34-23-21-31(25-38(34)46-40-35(43)24-22-33-32-15-9-10-16-39(32)47-41(33)40)27-17-19-30(20-18-27)42-44-36(28-11-5-3-6-12-28)26-37(45-42)29-13-7-4-8-14-29/h3-26H,1-2H3.
What are the key properties of 2-[4-(7,7-dimethyl-[1]benzothiolo[3,2-c]xanthen-10-yl)phenyl]-4,6-diphenylpyrimidine?
2-[4-(7,7-dimethyl-[1]benzothiolo[3,2-c]xanthen-10-yl)phenyl]-4,6-diphenylpyrimidine has a molecular weight of 622.79 g/mol, XLogP of 11.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(7,7-dimethyl-[1]benzothiolo[3,2-c]xanthen-10-yl)phenyl]-4,6-diphenylpyrimidine is sourced from PubChem (CID 126729193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).