5-[4-(2-dibenzofuran-4-yl-6-naphthalen-2-ylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]isoquinoline

C47H27N3OS — CID 163761790

IUPAC5-[4-(2-dibenzofuran-4-yl-6-naphthalen-2-ylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]isoquinoline
SMILESc1ccc2cc(-c3cc(-c4ccc(-c5nc6c7ccccc7sc6c6ccccc56)cc4)nc(-c4cccc5c4oc4ccccc45)n3)ccc2c1
InChIInChI=1S/C47H27N3OS/c1-2-11-31-26-32(25-20-28(31)10-1)40-27-39(48-47(49-40)38-17-9-16-35-33-12-5-7-18-41(33)51-45(35)38)29-21-23-30(24-22-29)43-34-13-3-4-14-36(34)46-44(50-43)37-15-6-8-19-42(37)52-46/h1-27H
InChIKeyNHHIXCWTSXICIE-UHFFFAOYSA-N
MW681.82 g/mol
LogP13.11
Rot. Bonds4

About 5-[4-(2-dibenzofuran-4-yl-6-naphthalen-2-ylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]isoquinoline

5-[4-(2-dibenzofuran-4-yl-6-naphthalen-2-ylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]isoquinoline (PubChem CID 163761790) has the molecular formula C47H27N3OS and a molecular weight of 681.82 g/mol. Its IUPAC name is 5-[4-(2-dibenzofuran-4-yl-6-naphthalen-2-ylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]isoquinoline.

Molecular Properties

Compound Name5-[4-(2-dibenzofuran-4-yl-6-naphthalen-2-ylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]isoquinoline
PubChem CID163761790
Molecular FormulaC47H27N3OS
Molecular Weight681.82 g/mol
Exact Mass681.19
IUPAC Name5-[4-(2-dibenzofuran-4-yl-6-naphthalen-2-ylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]isoquinoline
SMILESc1ccc2cc(-c3cc(-c4ccc(-c5nc6c7ccccc7sc6c6ccccc56)cc4)nc(-c4cccc5c4oc4ccccc45)n3)ccc2c1
InChIInChI=1S/C47H27N3OS/c1-2-11-31-26-32(25-20-28(31)10-1)40-27-39(48-47(49-40)38-17-9-16-35-33-12-5-7-18-41(33)51-45(35)38)29-21-23-30(24-22-29)43-34-13-3-4-14-36(34)46-44(50-43)37-15-6-8-19-42(37)52-46/h1-27H
InChIKeyNHHIXCWTSXICIE-UHFFFAOYSA-N
XLogP13.11
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.82
LogP ≤ 513.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3-dibenzofuran-4-ylphenyl)-[1]benzothiolo[3,2-c]isoquinoline
CID 129134265
2-dibenzofuran-4-yl-4-(4-naphthalen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170092362
5-[4-(4-dibenzofuran-4-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[3,2-c]isoquinoline
CID 163764895
2-dibenzofuran-4-yl-4-(3,5-dinaphthalen-2-ylphenyl)-6-(4-phenylphenyl)pyrimidine
CID 130465875
6-[4-(2-dibenzofuran-4-yl-6-phenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 163547271
4-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-6-naphthalen-2-yl-2-phenylpyrimidine
CID 121460850
4-(3-dibenzofuran-4-ylphenyl)-2-naphthalen-2-yl-6-(4-phenylphenyl)pyrimidine
CID 130465796
2-dibenzofuran-3-yl-4-(4-dibenzofuran-4-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 163547300
2-[5-(4-naphthalen-2-ylphenyl)naphtho[1,2-b][1]benzofuran-7-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 169048792
4-(4-naphthalen-2-ylphenyl)-2-(5-phenylnaphtho[1,2-b][1]benzofuran-7-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 169048817
4-(3-dibenzofuran-4-yl-5-naphthalen-2-ylphenyl)-6-dibenzothiophen-2-yl-2-phenylpyrimidine
CID 171583346
2-chrysen-2-yl-4-dibenzofuran-4-yl-6-dibenzothiophen-4-yl-1,3,5-triazine
CID 170131595

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-dibenzofuran-4-yl-6-naphthalen-2-ylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]isoquinoline?
The IUPAC name of 5-[4-(2-dibenzofuran-4-yl-6-naphthalen-2-ylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]isoquinoline (CID 163761790) is 5-[4-(2-dibenzofuran-4-yl-6-naphthalen-2-ylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]isoquinoline.
What is the SMILES notation for 5-[4-(2-dibenzofuran-4-yl-6-naphthalen-2-ylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]isoquinoline?
The canonical SMILES for 5-[4-(2-dibenzofuran-4-yl-6-naphthalen-2-ylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]isoquinoline is c1ccc2cc(-c3cc(-c4ccc(-c5nc6c7ccccc7sc6c6ccccc56)cc4)nc(-c4cccc5c4oc4ccccc45)n3)ccc2c1.
What is the InChIKey of 5-[4-(2-dibenzofuran-4-yl-6-naphthalen-2-ylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]isoquinoline?
The InChIKey is NHHIXCWTSXICIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H27N3OS/c1-2-11-31-26-32(25-20-28(31)10-1)40-27-39(48-47(49-40)38-17-9-16-35-33-12-5-7-18-41(33)51-45(35)38)29-21-23-30(24-22-29)43-34-13-3-4-14-36(34)46-44(50-43)37-15-6-8-19-42(37)52-46/h1-27H.
What are the key properties of 5-[4-(2-dibenzofuran-4-yl-6-naphthalen-2-ylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]isoquinoline?
5-[4-(2-dibenzofuran-4-yl-6-naphthalen-2-ylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]isoquinoline has a molecular weight of 681.82 g/mol, XLogP of 13.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-dibenzofuran-4-yl-6-naphthalen-2-ylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]isoquinoline is sourced from PubChem (CID 163761790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).