6-[3-[2-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-[1]benzofuro[3,2-c]quinoline

C49H29N3OS — CID 155019142

IUPAC6-[3-[2-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-[1]benzofuro[3,2-c]quinoline
SMILESc1ccc(-c2nc(-c3ccccc3-c3cccc(-c4nc5ccccc5c5oc6ccccc6c45)c3)cc(-c3cccc4c3sc3ccccc34)n2)cc1
InChIInChI=1S/C49H29N3OS/c1-2-14-30(15-3-1)49-51-41(29-42(52-49)38-24-13-23-36-35-20-8-11-27-44(35)54-48(36)38)34-19-5-4-18-33(34)31-16-12-17-32(28-31)46-45-39-22-7-10-26-43(39)53-47(45)37-21-6-9-25-40(37)50-46/h1-29H
InChIKeyKHOYCNLOVVVKGG-UHFFFAOYSA-N
MW707.86 g/mol
LogP13.63
Rot. Bonds5

About 6-[3-[2-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-[1]benzofuro[3,2-c]quinoline

6-[3-[2-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-[1]benzofuro[3,2-c]quinoline (PubChem CID 155019142) has the molecular formula C49H29N3OS and a molecular weight of 707.86 g/mol. Its IUPAC name is 6-[3-[2-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-[1]benzofuro[3,2-c]quinoline.

Molecular Properties

Compound Name6-[3-[2-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-[1]benzofuro[3,2-c]quinoline
PubChem CID155019142
Molecular FormulaC49H29N3OS
Molecular Weight707.86 g/mol
Exact Mass707.20
IUPAC Name6-[3-[2-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-[1]benzofuro[3,2-c]quinoline
SMILESc1ccc(-c2nc(-c3ccccc3-c3cccc(-c4nc5ccccc5c5oc6ccccc6c45)c3)cc(-c3cccc4c3sc3ccccc34)n2)cc1
InChIInChI=1S/C49H29N3OS/c1-2-14-30(15-3-1)49-51-41(29-42(52-49)38-24-13-23-36-35-20-8-11-27-44(35)54-48(36)38)34-19-5-4-18-33(34)31-16-12-17-32(28-31)46-45-39-22-7-10-26-43(39)53-47(45)37-21-6-9-25-40(37)50-46/h1-29H
InChIKeyKHOYCNLOVVVKGG-UHFFFAOYSA-N
XLogP13.63
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.86
LogP ≤ 513.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-[3-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-c]quinoline
CID 163862340
6-[4-[6-(3-dibenzothiophen-4-ylnaphthalen-2-yl)-2-phenylpyrimidin-4-yl]phenyl]-[1]benzofuro[3,2-c]quinoline
CID 163516830
6-[4-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-phenyl-[1]benzofuro[3,2-c]quinoline
CID 158524980
6-[4-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-phenyl-[1]benzofuro[3,2-c]quinoline;6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-phenyl-[1]benzothiolo[3,2-c]quinoline;6-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-3-phenyl-[1]benzothiolo[3,2-c]quinoline
CID 160798448
6-[4-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-1-phenyl-[1]benzofuro[2,3-c]quinoline
CID 158269231
4-(3-dibenzothiophen-4-ylphenyl)-6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzofuro[2,3-c]quinoline
CID 159299055
4-[3-(2-dibenzofuran-4-ylphenyl)-5-dibenzothiophen-4-ylphenyl]-2,6-diphenylpyrimidine
CID 171582779
4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)-2-phenyl-6-(2-pyridin-3-ylphenyl)pyrimidine
CID 155077962
6-[4-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-[1]benzofuro[2,3-c]quinoline
CID 155018983
4-[4-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-6-phenyl-[1]benzofuro[2,3-c]quinoline
CID 148953478
4-(3-dibenzofuran-2-yl-5-phenylphenyl)-6-(2-dibenzothiophen-4-ylphenyl)-2-phenylpyrimidine
CID 171584527
6-[4-(2-dibenzofuran-4-yl-6-phenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline;6-[4-(6-dibenzofuran-4-yl-2-phenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline;6-[4-[6-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-2-phenylpyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 163547269

Frequently Asked Questions

What is the IUPAC name of 6-[3-[2-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-[1]benzofuro[3,2-c]quinoline?
The IUPAC name of 6-[3-[2-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-[1]benzofuro[3,2-c]quinoline (CID 155019142) is 6-[3-[2-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-[1]benzofuro[3,2-c]quinoline.
What is the SMILES notation for 6-[3-[2-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-[1]benzofuro[3,2-c]quinoline?
The canonical SMILES for 6-[3-[2-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-[1]benzofuro[3,2-c]quinoline is c1ccc(-c2nc(-c3ccccc3-c3cccc(-c4nc5ccccc5c5oc6ccccc6c45)c3)cc(-c3cccc4c3sc3ccccc34)n2)cc1.
What is the InChIKey of 6-[3-[2-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-[1]benzofuro[3,2-c]quinoline?
The InChIKey is KHOYCNLOVVVKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N3OS/c1-2-14-30(15-3-1)49-51-41(29-42(52-49)38-24-13-23-36-35-20-8-11-27-44(35)54-48(36)38)34-19-5-4-18-33(34)31-16-12-17-32(28-31)46-45-39-22-7-10-26-43(39)53-47(45)37-21-6-9-25-40(37)50-46/h1-29H.
What are the key properties of 6-[3-[2-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-[1]benzofuro[3,2-c]quinoline?
6-[3-[2-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-[1]benzofuro[3,2-c]quinoline has a molecular weight of 707.86 g/mol, XLogP of 13.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[2-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-[1]benzofuro[3,2-c]quinoline is sourced from PubChem (CID 155019142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).