5-[3-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[2,3-c]isoquinoline

C43H25N3S2 — CID 155018296

IUPAC5-[3-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[2,3-c]isoquinoline
SMILESc1ccc(-c2nc(-c3cccc(-c4nc5sc6ccccc6c5c5ccccc45)c3)cc(-c3cccc4c3sc3ccccc34)n2)cc1
InChIInChI=1S/C43H25N3S2/c1-2-12-26(13-3-1)42-44-35(25-36(45-42)33-21-11-20-32-29-16-6-8-22-37(29)47-41(32)33)27-14-10-15-28(24-27)40-31-18-5-4-17-30(31)39-34-19-7-9-23-38(34)48-43(39)46-40/h1-25H
InChIKeyXWBVMBFUERLQBK-UHFFFAOYSA-N
MW647.83 g/mol
LogP12.43
Rot. Bonds4

About 5-[3-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[2,3-c]isoquinoline

5-[3-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[2,3-c]isoquinoline (PubChem CID 155018296) has the molecular formula C43H25N3S2 and a molecular weight of 647.83 g/mol. Its IUPAC name is 5-[3-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[2,3-c]isoquinoline.

Molecular Properties

Compound Name5-[3-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[2,3-c]isoquinoline
PubChem CID155018296
Molecular FormulaC43H25N3S2
Molecular Weight647.83 g/mol
Exact Mass647.15
IUPAC Name5-[3-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[2,3-c]isoquinoline
SMILESc1ccc(-c2nc(-c3cccc(-c4nc5sc6ccccc6c5c5ccccc45)c3)cc(-c3cccc4c3sc3ccccc34)n2)cc1
InChIInChI=1S/C43H25N3S2/c1-2-12-26(13-3-1)42-44-35(25-36(45-42)33-21-11-20-32-29-16-6-8-22-37(29)47-41(32)33)27-14-10-15-28(24-27)40-31-18-5-4-17-30(31)39-34-19-7-9-23-38(34)48-43(39)46-40/h1-25H
InChIKeyXWBVMBFUERLQBK-UHFFFAOYSA-N
XLogP12.43
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.83
LogP ≤ 512.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-dibenzothiophen-4-ylphenyl)-2-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine;2-(4-phenylphenyl)-4-[3-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine;2-(4-phenylphenyl)-4-[3-(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 161425869
4-(3-dibenzothiophen-1-ylphenyl)-2-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine;4-(3-dibenzothiophen-4-ylphenyl)-2-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine;2-(4-phenylphenyl)-4-[3-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 159842866
4-[3-dibenzothiophen-4-yl-5-(3-dibenzothiophen-4-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171585763
4,6-bis(3-dibenzothiophen-1-ylphenyl)-2-phenylpyrimidine
CID 139304929
5-[3-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-c]isoquinoline
CID 155018795
4-[3-dibenzothiophen-4-yl-5-(2-dibenzothiophen-4-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171582895
4-dibenzothiophen-4-yl-6-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-(2-phenylphenyl)pyrimidine
CID 165160254
4-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenyl-6-(3-pyrimidin-2-ylphenyl)pyrimidine
CID 130262585
4-(3-dibenzothiophen-4-ylphenyl)-2-(4-methylphenyl)-6-(3-phenylphenyl)pyrimidine
CID 146557844
2-[6-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-1-yl]-4,6-diphenylpyrimidine
CID 155328556
4-(3-dibenzothiophen-4-yl-5-naphthalen-1-ylphenyl)-2,6-diphenylpyrimidine
CID 171582581
6-[3-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-c]quinoline
CID 163862340

Frequently Asked Questions

What is the IUPAC name of 5-[3-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[2,3-c]isoquinoline?
The IUPAC name of 5-[3-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[2,3-c]isoquinoline (CID 155018296) is 5-[3-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[2,3-c]isoquinoline.
What is the SMILES notation for 5-[3-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[2,3-c]isoquinoline?
The canonical SMILES for 5-[3-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[2,3-c]isoquinoline is c1ccc(-c2nc(-c3cccc(-c4nc5sc6ccccc6c5c5ccccc45)c3)cc(-c3cccc4c3sc3ccccc34)n2)cc1.
What is the InChIKey of 5-[3-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[2,3-c]isoquinoline?
The InChIKey is XWBVMBFUERLQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H25N3S2/c1-2-12-26(13-3-1)42-44-35(25-36(45-42)33-21-11-20-32-29-16-6-8-22-37(29)47-41(32)33)27-14-10-15-28(24-27)40-31-18-5-4-17-30(31)39-34-19-7-9-23-38(34)48-43(39)46-40/h1-25H.
What are the key properties of 5-[3-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[2,3-c]isoquinoline?
5-[3-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[2,3-c]isoquinoline has a molecular weight of 647.83 g/mol, XLogP of 12.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[2,3-c]isoquinoline is sourced from PubChem (CID 155018296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).