4-[4-[4-[4-(4-dibenzothiophen-4-yldibenzofuran-1-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]quinoline

C55H33N3OS — CID 155078333

IUPAC4-[4-[4-[4-(4-dibenzothiophen-4-yldibenzofuran-1-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]quinoline
SMILESc1ccc(-c2cc(-c3ccc(-c4ccc(-c5cccc6c5sc5ccccc56)c5oc6ccccc6c45)cc3)nc(-c3ccc(-c4ccnc5ccccc45)cc3)n2)cc1
InChIInChI=1S/C55H33N3OS/c1-2-11-36(12-3-1)48-33-49(58-55(57-48)38-27-23-34(24-28-38)39-31-32-56-47-18-7-4-13-41(39)47)37-25-21-35(22-26-37)40-29-30-43(53-52(40)46-15-5-8-19-50(46)59-53)45-17-10-16-44-42-14-6-9-20-51(42)60-54(44)45/h1-33H
InChIKeyNXVSFBVAPJMBMJ-UHFFFAOYSA-N
MW783.96 g/mol
LogP15.29
Rot. Bonds6

About 4-[4-[4-[4-(4-dibenzothiophen-4-yldibenzofuran-1-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]quinoline

4-[4-[4-[4-(4-dibenzothiophen-4-yldibenzofuran-1-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]quinoline (PubChem CID 155078333) has the molecular formula C55H33N3OS and a molecular weight of 783.96 g/mol. Its IUPAC name is 4-[4-[4-[4-(4-dibenzothiophen-4-yldibenzofuran-1-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]quinoline.

Molecular Properties

Compound Name4-[4-[4-[4-(4-dibenzothiophen-4-yldibenzofuran-1-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]quinoline
PubChem CID155078333
Molecular FormulaC55H33N3OS
Molecular Weight783.96 g/mol
Exact Mass783.23
IUPAC Name4-[4-[4-[4-(4-dibenzothiophen-4-yldibenzofuran-1-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]quinoline
SMILESc1ccc(-c2cc(-c3ccc(-c4ccc(-c5cccc6c5sc5ccccc56)c5oc6ccccc6c45)cc3)nc(-c3ccc(-c4ccnc5ccccc45)cc3)n2)cc1
InChIInChI=1S/C55H33N3OS/c1-2-11-36(12-3-1)48-33-49(58-55(57-48)38-27-23-34(24-28-38)39-31-32-56-47-18-7-4-13-41(39)47)37-25-21-35(22-26-37)40-29-30-43(53-52(40)46-15-5-8-19-50(46)59-53)45-17-10-16-44-42-14-6-9-20-51(42)60-54(44)45/h1-33H
InChIKeyNXVSFBVAPJMBMJ-UHFFFAOYSA-N
XLogP15.29
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.96
LogP ≤ 515.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-(4-dibenzothiophen-4-yldibenzofuran-1-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]quinoline?
The IUPAC name of 4-[4-[4-[4-(4-dibenzothiophen-4-yldibenzofuran-1-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]quinoline (CID 155078333) is 4-[4-[4-[4-(4-dibenzothiophen-4-yldibenzofuran-1-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]quinoline.
What is the SMILES notation for 4-[4-[4-[4-(4-dibenzothiophen-4-yldibenzofuran-1-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]quinoline?
The canonical SMILES for 4-[4-[4-[4-(4-dibenzothiophen-4-yldibenzofuran-1-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]quinoline is c1ccc(-c2cc(-c3ccc(-c4ccc(-c5cccc6c5sc5ccccc56)c5oc6ccccc6c45)cc3)nc(-c3ccc(-c4ccnc5ccccc45)cc3)n2)cc1.
What is the InChIKey of 4-[4-[4-[4-(4-dibenzothiophen-4-yldibenzofuran-1-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]quinoline?
The InChIKey is NXVSFBVAPJMBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H33N3OS/c1-2-11-36(12-3-1)48-33-49(58-55(57-48)38-27-23-34(24-28-38)39-31-32-56-47-18-7-4-13-41(39)47)37-25-21-35(22-26-37)40-29-30-43(53-52(40)46-15-5-8-19-50(46)59-53)45-17-10-16-44-42-14-6-9-20-51(42)60-54(44)45/h1-33H.
What are the key properties of 4-[4-[4-[4-(4-dibenzothiophen-4-yldibenzofuran-1-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]quinoline?
4-[4-[4-[4-(4-dibenzothiophen-4-yldibenzofuran-1-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]quinoline has a molecular weight of 783.96 g/mol, XLogP of 15.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[4-(4-dibenzothiophen-4-yldibenzofuran-1-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]quinoline is sourced from PubChem (CID 155078333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).