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

C43H25N3OS — CID 163547271

IUPAC6-[4-(2-dibenzofuran-4-yl-6-phenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline
SMILESc1ccc(-c2cc(-c3ccc(-c4nc5ccccc5c5sc6ccccc6c45)cc3)nc(-c3cccc4c3oc3ccccc34)n2)cc1
InChIInChI=1S/C43H25N3OS/c1-2-11-26(12-3-1)35-25-36(46-43(45-35)33-17-10-16-30-29-13-5-8-19-37(29)47-41(30)33)27-21-23-28(24-22-27)40-39-32-15-6-9-20-38(32)48-42(39)31-14-4-7-18-34(31)44-40/h1-25H
InChIKeyFYYOEFZXLZCGBN-UHFFFAOYSA-N
MW631.76 g/mol
LogP11.96
Rot. Bonds4

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

6-[4-(2-dibenzofuran-4-yl-6-phenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline (PubChem CID 163547271) has the molecular formula C43H25N3OS and a molecular weight of 631.76 g/mol. Its IUPAC name is 6-[4-(2-dibenzofuran-4-yl-6-phenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline.

Molecular Properties

Compound Name6-[4-(2-dibenzofuran-4-yl-6-phenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline
PubChem CID163547271
Molecular FormulaC43H25N3OS
Molecular Weight631.76 g/mol
Exact Mass631.17
IUPAC Name6-[4-(2-dibenzofuran-4-yl-6-phenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline
SMILESc1ccc(-c2cc(-c3ccc(-c4nc5ccccc5c5sc6ccccc6c45)cc3)nc(-c3cccc4c3oc3ccccc34)n2)cc1
InChIInChI=1S/C43H25N3OS/c1-2-11-26(12-3-1)35-25-36(46-43(45-35)33-17-10-16-30-29-13-5-8-19-37(29)47-41(30)33)27-21-23-28(24-22-27)40-39-32-15-6-9-20-38(32)48-42(39)31-14-4-7-18-34(31)44-40/h1-25H
InChIKeyFYYOEFZXLZCGBN-UHFFFAOYSA-N
XLogP11.96
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.76
LogP ≤ 511.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

3-[4-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]-6-phenyl-[1]benzothiolo[3,2-c]quinoline
CID 158635809
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
3-dibenzofuran-4-yl-6-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 159421645
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
11-[4-[4-(3-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]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 158757952
6-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 129086546
1-dibenzofuran-4-yl-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 157466605
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
2-dibenzofuran-4-yl-3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-4-phenylthieno[3,2-c]quinoline;2-dibenzofuran-4-yl-3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenylthieno[3,2-c]quinoline;2-dibenzofuran-4-yl-3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenylthieno[3,2-c]quinoline
CID 165079742
2-dibenzofuran-4-yl-4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-phenylpyrimidine
CID 171585439
8-[4-[4-(4-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6-phenyl-[1]benzothiolo[3,2-c]quinoline;8-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-6-naphthalen-2-yl-[1]benzothiolo[3,2-c]quinoline;8-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-[1]benzothiolo[3,2-c]quinoline;8-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-[1]benzothiolo[3,2-c]quinoline
CID 163415221
3-dibenzofuran-4-yl-2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-4-phenylthieno[3,2-c]quinoline;3-dibenzofuran-4-yl-2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenylthieno[3,2-c]quinoline;3-dibenzofuran-4-yl-2-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenylthieno[3,2-c]quinoline;3-dibenzofuran-4-yl-4-phenyl-2-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]thieno[3,2-c]quinoline
CID 164980808

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-dibenzofuran-4-yl-6-phenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline?
The IUPAC name of 6-[4-(2-dibenzofuran-4-yl-6-phenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline (CID 163547271) is 6-[4-(2-dibenzofuran-4-yl-6-phenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline.
What is the SMILES notation for 6-[4-(2-dibenzofuran-4-yl-6-phenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline?
The canonical SMILES for 6-[4-(2-dibenzofuran-4-yl-6-phenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline is c1ccc(-c2cc(-c3ccc(-c4nc5ccccc5c5sc6ccccc6c45)cc3)nc(-c3cccc4c3oc3ccccc34)n2)cc1.
What is the InChIKey of 6-[4-(2-dibenzofuran-4-yl-6-phenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline?
The InChIKey is FYYOEFZXLZCGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H25N3OS/c1-2-11-26(12-3-1)35-25-36(46-43(45-35)33-17-10-16-30-29-13-5-8-19-37(29)47-41(30)33)27-21-23-28(24-22-27)40-39-32-15-6-9-20-38(32)48-42(39)31-14-4-7-18-34(31)44-40/h1-25H.
What are the key properties of 6-[4-(2-dibenzofuran-4-yl-6-phenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline?
6-[4-(2-dibenzofuran-4-yl-6-phenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline has a molecular weight of 631.76 g/mol, XLogP of 11.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-dibenzofuran-4-yl-6-phenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline is sourced from PubChem (CID 163547271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).