4-cyclohexa-2,4-dien-1-yl-6-(9,9-dimethylthioxanthen-4-yl)-2-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]pyrimidine

C53H40N4S — CID 174266310

IUPAC4-cyclohexa-2,4-dien-1-yl-6-(9,9-dimethylthioxanthen-4-yl)-2-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]pyrimidine
SMILESCC1(C)c2ccccc2Sc2c(-c3cc(C4C=CC=CC4)nc(-c4cccc(-c5cc(-c6ccc(-c7ccccc7)cc6)nc(-c6ccccc6)n5)c4)n3)cccc21
InChIInChI=1S/C53H40N4S/c1-53(2)43-25-12-13-27-49(43)58-50-42(24-15-26-44(50)53)48-34-46(37-18-8-4-9-19-37)55-52(57-48)41-23-14-22-40(32-41)47-33-45(54-51(56-47)39-20-10-5-11-21-39)38-30-28-36(29-31-38)35-16-6-3-7-17-35/h3-18,20-34,37H,19H2,1-2H3
InChIKeyLRKBSMCEQFAZSP-UHFFFAOYSA-N
MW765.00 g/mol
LogP13.66
Rot. Bonds7

About 4-cyclohexa-2,4-dien-1-yl-6-(9,9-dimethylthioxanthen-4-yl)-2-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]pyrimidine

4-cyclohexa-2,4-dien-1-yl-6-(9,9-dimethylthioxanthen-4-yl)-2-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]pyrimidine (PubChem CID 174266310) has the molecular formula C53H40N4S and a molecular weight of 765.00 g/mol. Its IUPAC name is 4-cyclohexa-2,4-dien-1-yl-6-(9,9-dimethylthioxanthen-4-yl)-2-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]pyrimidine.

Molecular Properties

Compound Name4-cyclohexa-2,4-dien-1-yl-6-(9,9-dimethylthioxanthen-4-yl)-2-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]pyrimidine
PubChem CID174266310
Molecular FormulaC53H40N4S
Molecular Weight765.00 g/mol
Exact Mass764.30
IUPAC Name4-cyclohexa-2,4-dien-1-yl-6-(9,9-dimethylthioxanthen-4-yl)-2-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]pyrimidine
SMILESCC1(C)c2ccccc2Sc2c(-c3cc(C4C=CC=CC4)nc(-c4cccc(-c5cc(-c6ccc(-c7ccccc7)cc6)nc(-c6ccccc6)n5)c4)n3)cccc21
InChIInChI=1S/C53H40N4S/c1-53(2)43-25-12-13-27-49(43)58-50-42(24-15-26-44(50)53)48-34-46(37-18-8-4-9-19-37)55-52(57-48)41-23-14-22-40(32-41)47-33-45(54-51(56-47)39-20-10-5-11-21-39)38-30-28-36(29-31-38)35-16-6-3-7-17-35/h3-18,20-34,37H,19H2,1-2H3
InChIKeyLRKBSMCEQFAZSP-UHFFFAOYSA-N
XLogP13.66
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.00
LogP ≤ 513.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(9,9-dimethylthioxanthen-4-yl)-4-phenyl-6-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-1,3,5-triazine
CID 174266172
2-[4-[6-(9,9-dimethylthioxanthen-4-yl)-2-phenylpyrimidin-4-yl]phenyl]-4-phenyl-6-[1,1,3-trimethyl-2-[(Z)-prop-1-enyl]inden-4-yl]-1,3,5-triazine
CID 174264275
4-cyclohexa-2,4-dien-1-yl-6-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-2-phenylpyrimidine
CID 137465892
10-[4-[3-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9,9-dimethylacridine
CID 163739156
2-[4-[6-(9,9-dimethylthioxanthen-3-yl)-2-phenylpyrimidin-4-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 174264420
4-phenyl-6-(3-phenylphenyl)-2-(3-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)pyrimidine
CID 167178243
4-cyclohexa-2,4-dien-1-yl-2-[4-(9,9-diphenylxanthen-2-yl)phenyl]-6-phenylpyrimidine
CID 146388549
2-(4-cyclohexa-2,4-dien-1-ylphenyl)-4-(4-phenylphenyl)-6-[2-(2,3,4,5-tetraphenylphenyl)phenyl]pyrimidine
CID 154987166
2-cyclohexa-2,4-dien-1-yl-4-[3-(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)naphthalen-2-yl]-6-phenyl-1,3,5-triazine
CID 166656868
2-(3-cyclohexa-2,4-dien-1-yl-5-phenylphenyl)-4-(3,5-diphenylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine
CID 123388319
2-[3-[4-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-4-phenyl-6-(3-phenylphenyl)pyrimidine
CID 167344461
2-[3-[4-(9,9-dimethylthioxanthen-3-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 163740436

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexa-2,4-dien-1-yl-6-(9,9-dimethylthioxanthen-4-yl)-2-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]pyrimidine?
The IUPAC name of 4-cyclohexa-2,4-dien-1-yl-6-(9,9-dimethylthioxanthen-4-yl)-2-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]pyrimidine (CID 174266310) is 4-cyclohexa-2,4-dien-1-yl-6-(9,9-dimethylthioxanthen-4-yl)-2-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]pyrimidine.
What is the SMILES notation for 4-cyclohexa-2,4-dien-1-yl-6-(9,9-dimethylthioxanthen-4-yl)-2-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]pyrimidine?
The canonical SMILES for 4-cyclohexa-2,4-dien-1-yl-6-(9,9-dimethylthioxanthen-4-yl)-2-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]pyrimidine is CC1(C)c2ccccc2Sc2c(-c3cc(C4C=CC=CC4)nc(-c4cccc(-c5cc(-c6ccc(-c7ccccc7)cc6)nc(-c6ccccc6)n5)c4)n3)cccc21.
What is the InChIKey of 4-cyclohexa-2,4-dien-1-yl-6-(9,9-dimethylthioxanthen-4-yl)-2-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]pyrimidine?
The InChIKey is LRKBSMCEQFAZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H40N4S/c1-53(2)43-25-12-13-27-49(43)58-50-42(24-15-26-44(50)53)48-34-46(37-18-8-4-9-19-37)55-52(57-48)41-23-14-22-40(32-41)47-33-45(54-51(56-47)39-20-10-5-11-21-39)38-30-28-36(29-31-38)35-16-6-3-7-17-35/h3-18,20-34,37H,19H2,1-2H3.
What are the key properties of 4-cyclohexa-2,4-dien-1-yl-6-(9,9-dimethylthioxanthen-4-yl)-2-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]pyrimidine?
4-cyclohexa-2,4-dien-1-yl-6-(9,9-dimethylthioxanthen-4-yl)-2-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]pyrimidine has a molecular weight of 765.00 g/mol, XLogP of 13.66, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexa-2,4-dien-1-yl-6-(9,9-dimethylthioxanthen-4-yl)-2-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]pyrimidine is sourced from PubChem (CID 174266310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).