4-[4-(4-dibenzothiophen-3-yldibenzofuran-1-yl)phenyl]-6-phenyl-2-[4-(2-phenylpyrimidin-5-yl)phenyl]pyrimidine

C56H34N4OS — CID 155078439

IUPAC4-[4-(4-dibenzothiophen-3-yldibenzofuran-1-yl)phenyl]-6-phenyl-2-[4-(2-phenylpyrimidin-5-yl)phenyl]pyrimidine
SMILESc1ccc(-c2cc(-c3ccc(-c4ccc(-c5ccc6c(c5)sc5ccccc56)c5oc6ccccc6c45)cc3)nc(-c3ccc(-c4cnc(-c5ccccc5)nc4)cc3)n2)cc1
InChIInChI=1S/C56H34N4OS/c1-3-11-37(12-4-1)48-32-49(60-56(59-48)40-25-19-35(20-26-40)42-33-57-55(58-34-42)39-13-5-2-6-14-39)38-23-21-36(22-24-38)43-29-30-44(54-53(43)47-16-7-9-17-50(47)61-54)41-27-28-46-45-15-8-10-18-51(45)62-52(46)31-41/h1-34H
InChIKeyFCWPKRXRVGVUCX-UHFFFAOYSA-N
MW810.98 g/mol
LogP15.20
Rot. Bonds7

About 4-[4-(4-dibenzothiophen-3-yldibenzofuran-1-yl)phenyl]-6-phenyl-2-[4-(2-phenylpyrimidin-5-yl)phenyl]pyrimidine

4-[4-(4-dibenzothiophen-3-yldibenzofuran-1-yl)phenyl]-6-phenyl-2-[4-(2-phenylpyrimidin-5-yl)phenyl]pyrimidine (PubChem CID 155078439) has the molecular formula C56H34N4OS and a molecular weight of 810.98 g/mol. Its IUPAC name is 4-[4-(4-dibenzothiophen-3-yldibenzofuran-1-yl)phenyl]-6-phenyl-2-[4-(2-phenylpyrimidin-5-yl)phenyl]pyrimidine.

Molecular Properties

Compound Name4-[4-(4-dibenzothiophen-3-yldibenzofuran-1-yl)phenyl]-6-phenyl-2-[4-(2-phenylpyrimidin-5-yl)phenyl]pyrimidine
PubChem CID155078439
Molecular FormulaC56H34N4OS
Molecular Weight810.98 g/mol
Exact Mass810.25
IUPAC Name4-[4-(4-dibenzothiophen-3-yldibenzofuran-1-yl)phenyl]-6-phenyl-2-[4-(2-phenylpyrimidin-5-yl)phenyl]pyrimidine
SMILESc1ccc(-c2cc(-c3ccc(-c4ccc(-c5ccc6c(c5)sc5ccccc56)c5oc6ccccc6c45)cc3)nc(-c3ccc(-c4cnc(-c5ccccc5)nc4)cc3)n2)cc1
InChIInChI=1S/C56H34N4OS/c1-3-11-37(12-4-1)48-32-49(60-56(59-48)40-25-19-35(20-26-40)42-33-57-55(58-34-42)39-13-5-2-6-14-39)38-23-21-36(22-24-38)43-29-30-44(54-53(43)47-16-7-9-17-50(47)61-54)41-27-28-46-45-15-8-10-18-51(45)62-52(46)31-41/h1-34H
InChIKeyFCWPKRXRVGVUCX-UHFFFAOYSA-N
XLogP15.20
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.98
LogP ≤ 515.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(1-dibenzothiophen-3-yldibenzofuran-4-yl)phenyl]-6-phenyl-2-(4-pyridin-4-ylphenyl)pyrimidine
CID 155078604
2-[4-(4-dibenzothiophen-3-yldibenzofuran-1-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 160600611
4-[4-(1-dibenzothiophen-3-yldibenzofuran-4-yl)phenyl]-6-phenyl-2-[4-(2-phenylpyrimidin-5-yl)phenyl]pyrimidine;4-[4-[4-[4-(1-dibenzothiophen-3-yldibenzofuran-4-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]quinoline;5-[4-[4-[4-(1-dibenzothiophen-3-yldibenzofuran-4-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]quinoline;8-[4-[4-[4-(1-dibenzothiophen-3-yldibenzofuran-4-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]quinoline
CID 161168870
4-(1-dibenzothiophen-3-yldibenzofuran-4-yl)-6-phenyl-2-[4-(4-pyridin-3-ylphenyl)phenyl]pyrimidine
CID 155079275
2-[4-(1-dibenzothiophen-3-yldibenzofuran-4-yl)phenyl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 155078403
4-[4-(4-dibenzothiophen-3-yldibenzofuran-1-yl)phenyl]-6-phenyl-2-(3-pyridin-2-ylphenyl)pyrimidine
CID 155078995
4-(1-dibenzothiophen-2-yldibenzofuran-4-yl)-6-phenyl-2-[4-(4-phenylphenyl)phenyl]pyrimidine
CID 158120432
4-(4-dibenzothiophen-2-yldibenzofuran-1-yl)-6-phenyl-2-[4-(4-phenylphenyl)phenyl]pyrimidine
CID 157201681
2-dibenzofuran-3-yl-4-[4-(1-dibenzothiophen-3-yldibenzofuran-4-yl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazine
CID 155079372
2-(1-dibenzothiophen-2-yldibenzofuran-4-yl)-4-(3,5-diphenylphenyl)-6-phenylpyrimidine
CID 155079414
2-(1-dibenzothiophen-3-yldibenzofuran-4-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 155078013
2-(1-dibenzothiophen-2-yldibenzofuran-4-yl)-4-(3,5-diphenylphenyl)-6-phenylpyrimidine;4-(1-dibenzothiophen-2-yldibenzofuran-4-yl)-2-(3,5-diphenylphenyl)-6-phenylpyrimidine;4-(1-dibenzothiophen-2-yldibenzofuran-4-yl)-6-(3,5-diphenylphenyl)-2-phenylpyrimidine
CID 159724346

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-dibenzothiophen-3-yldibenzofuran-1-yl)phenyl]-6-phenyl-2-[4-(2-phenylpyrimidin-5-yl)phenyl]pyrimidine?
The IUPAC name of 4-[4-(4-dibenzothiophen-3-yldibenzofuran-1-yl)phenyl]-6-phenyl-2-[4-(2-phenylpyrimidin-5-yl)phenyl]pyrimidine (CID 155078439) is 4-[4-(4-dibenzothiophen-3-yldibenzofuran-1-yl)phenyl]-6-phenyl-2-[4-(2-phenylpyrimidin-5-yl)phenyl]pyrimidine.
What is the SMILES notation for 4-[4-(4-dibenzothiophen-3-yldibenzofuran-1-yl)phenyl]-6-phenyl-2-[4-(2-phenylpyrimidin-5-yl)phenyl]pyrimidine?
The canonical SMILES for 4-[4-(4-dibenzothiophen-3-yldibenzofuran-1-yl)phenyl]-6-phenyl-2-[4-(2-phenylpyrimidin-5-yl)phenyl]pyrimidine is c1ccc(-c2cc(-c3ccc(-c4ccc(-c5ccc6c(c5)sc5ccccc56)c5oc6ccccc6c45)cc3)nc(-c3ccc(-c4cnc(-c5ccccc5)nc4)cc3)n2)cc1.
What is the InChIKey of 4-[4-(4-dibenzothiophen-3-yldibenzofuran-1-yl)phenyl]-6-phenyl-2-[4-(2-phenylpyrimidin-5-yl)phenyl]pyrimidine?
The InChIKey is FCWPKRXRVGVUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34N4OS/c1-3-11-37(12-4-1)48-32-49(60-56(59-48)40-25-19-35(20-26-40)42-33-57-55(58-34-42)39-13-5-2-6-14-39)38-23-21-36(22-24-38)43-29-30-44(54-53(43)47-16-7-9-17-50(47)61-54)41-27-28-46-45-15-8-10-18-51(45)62-52(46)31-41/h1-34H.
What are the key properties of 4-[4-(4-dibenzothiophen-3-yldibenzofuran-1-yl)phenyl]-6-phenyl-2-[4-(2-phenylpyrimidin-5-yl)phenyl]pyrimidine?
4-[4-(4-dibenzothiophen-3-yldibenzofuran-1-yl)phenyl]-6-phenyl-2-[4-(2-phenylpyrimidin-5-yl)phenyl]pyrimidine has a molecular weight of 810.98 g/mol, XLogP of 15.20, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-dibenzothiophen-3-yldibenzofuran-1-yl)phenyl]-6-phenyl-2-[4-(2-phenylpyrimidin-5-yl)phenyl]pyrimidine is sourced from PubChem (CID 155078439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).