6-[3-(6-dibenzofuran-2-yl-2-phenylpyrimidin-4-yl)phenyl]-3-(3-phenylphenyl)-[1]benzothiolo[2,3-c]quinoline

C55H33N3OS — CID 146489521

IUPAC6-[3-(6-dibenzofuran-2-yl-2-phenylpyrimidin-4-yl)phenyl]-3-(3-phenylphenyl)-[1]benzothiolo[2,3-c]quinoline
SMILESc1ccc(-c2cccc(-c3ccc4c(c3)nc(-c3cccc(-c5cc(-c6ccc7oc8ccccc8c7c6)nc(-c6ccccc6)n5)c3)c3sc5ccccc5c34)c2)cc1
InChIInChI=1S/C55H33N3OS/c1-3-13-34(14-4-1)36-17-11-18-37(29-36)38-25-27-43-48(32-38)56-53(54-52(43)44-22-8-10-24-51(44)60-54)41-20-12-19-39(30-41)46-33-47(58-55(57-46)35-15-5-2-6-16-35)40-26-28-50-45(31-40)42-21-7-9-23-49(42)59-50/h1-33H
InChIKeyJUZINDYAHDHOBR-UHFFFAOYSA-N
MW783.96 g/mol
LogP15.29
Rot. Bonds6

About 6-[3-(6-dibenzofuran-2-yl-2-phenylpyrimidin-4-yl)phenyl]-3-(3-phenylphenyl)-[1]benzothiolo[2,3-c]quinoline

6-[3-(6-dibenzofuran-2-yl-2-phenylpyrimidin-4-yl)phenyl]-3-(3-phenylphenyl)-[1]benzothiolo[2,3-c]quinoline (PubChem CID 146489521) has the molecular formula C55H33N3OS and a molecular weight of 783.96 g/mol. Its IUPAC name is 6-[3-(6-dibenzofuran-2-yl-2-phenylpyrimidin-4-yl)phenyl]-3-(3-phenylphenyl)-[1]benzothiolo[2,3-c]quinoline.

Molecular Properties

Compound Name6-[3-(6-dibenzofuran-2-yl-2-phenylpyrimidin-4-yl)phenyl]-3-(3-phenylphenyl)-[1]benzothiolo[2,3-c]quinoline
PubChem CID146489521
Molecular FormulaC55H33N3OS
Molecular Weight783.96 g/mol
Exact Mass783.23
IUPAC Name6-[3-(6-dibenzofuran-2-yl-2-phenylpyrimidin-4-yl)phenyl]-3-(3-phenylphenyl)-[1]benzothiolo[2,3-c]quinoline
SMILESc1ccc(-c2cccc(-c3ccc4c(c3)nc(-c3cccc(-c5cc(-c6ccc7oc8ccccc8c7c6)nc(-c6ccccc6)n5)c3)c3sc5ccccc5c34)c2)cc1
InChIInChI=1S/C55H33N3OS/c1-3-13-34(14-4-1)36-17-11-18-37(29-36)38-25-27-43-48(32-38)56-53(54-52(43)44-22-8-10-24-51(44)60-54)41-20-12-19-39(30-41)46-33-47(58-55(57-46)35-15-5-2-6-16-35)40-26-28-50-45(31-40)42-21-7-9-23-49(42)59-50/h1-33H
InChIKeyJUZINDYAHDHOBR-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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Related Compounds

3-[3-[4-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline;6-phenyl-3-[3-[3-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 162124424
3-dibenzofuran-4-yl-6-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 159421645
6-dibenzofuran-2-yl-[1]benzothiolo[2,3-c]quinoline
CID 171407347
6-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[2,3-c]quinoline
CID 157492373
6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[2,3-c]quinoline
CID 158226207
2-dibenzofuran-3-yl-6-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 153181110
6-[3-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-3-phenyl-[1]benzothiolo[2,3-c]quinoline;3-dibenzothiophen-3-yl-6-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 159683948
2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-triphenylen-2-yl-[1]benzothiolo[2,3-c]quinoline
CID 161198535
6-[4-[4-(4-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-phenyl-[1]benzothiolo[2,3-c]quinoline;6-[3-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[2,3-c]quinoline
CID 160897617
6-[4-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-3-phenyl-[1]benzothiolo[2,3-c]quinoline
CID 157061104
6-[3-(4-dibenzofuran-2-yl-6-phenylpyrimidin-2-yl)phenyl]-3-(3-phenylphenyl)-[1]benzofuro[2,3-c]quinoline
CID 159864147
11-[3-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene
CID 162703489

Frequently Asked Questions

What is the IUPAC name of 6-[3-(6-dibenzofuran-2-yl-2-phenylpyrimidin-4-yl)phenyl]-3-(3-phenylphenyl)-[1]benzothiolo[2,3-c]quinoline?
The IUPAC name of 6-[3-(6-dibenzofuran-2-yl-2-phenylpyrimidin-4-yl)phenyl]-3-(3-phenylphenyl)-[1]benzothiolo[2,3-c]quinoline (CID 146489521) is 6-[3-(6-dibenzofuran-2-yl-2-phenylpyrimidin-4-yl)phenyl]-3-(3-phenylphenyl)-[1]benzothiolo[2,3-c]quinoline.
What is the SMILES notation for 6-[3-(6-dibenzofuran-2-yl-2-phenylpyrimidin-4-yl)phenyl]-3-(3-phenylphenyl)-[1]benzothiolo[2,3-c]quinoline?
The canonical SMILES for 6-[3-(6-dibenzofuran-2-yl-2-phenylpyrimidin-4-yl)phenyl]-3-(3-phenylphenyl)-[1]benzothiolo[2,3-c]quinoline is c1ccc(-c2cccc(-c3ccc4c(c3)nc(-c3cccc(-c5cc(-c6ccc7oc8ccccc8c7c6)nc(-c6ccccc6)n5)c3)c3sc5ccccc5c34)c2)cc1.
What is the InChIKey of 6-[3-(6-dibenzofuran-2-yl-2-phenylpyrimidin-4-yl)phenyl]-3-(3-phenylphenyl)-[1]benzothiolo[2,3-c]quinoline?
The InChIKey is JUZINDYAHDHOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H33N3OS/c1-3-13-34(14-4-1)36-17-11-18-37(29-36)38-25-27-43-48(32-38)56-53(54-52(43)44-22-8-10-24-51(44)60-54)41-20-12-19-39(30-41)46-33-47(58-55(57-46)35-15-5-2-6-16-35)40-26-28-50-45(31-40)42-21-7-9-23-49(42)59-50/h1-33H.
What are the key properties of 6-[3-(6-dibenzofuran-2-yl-2-phenylpyrimidin-4-yl)phenyl]-3-(3-phenylphenyl)-[1]benzothiolo[2,3-c]quinoline?
6-[3-(6-dibenzofuran-2-yl-2-phenylpyrimidin-4-yl)phenyl]-3-(3-phenylphenyl)-[1]benzothiolo[2,3-c]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 6-[3-(6-dibenzofuran-2-yl-2-phenylpyrimidin-4-yl)phenyl]-3-(3-phenylphenyl)-[1]benzothiolo[2,3-c]quinoline is sourced from PubChem (CID 146489521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).