2-dibenzothiophen-3-yl-4-(6-naphthalen-2-yl-5a,6-dihydrodibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine

C44H26N2OS2 — CID 170092355

IUPAC2-dibenzothiophen-3-yl-4-(6-naphthalen-2-yl-5a,6-dihydrodibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESC1=CC(c2ccc3ccccc3c2)C2Oc3cccc(-c4nc(-c5ccc6c(c5)sc5ccccc56)nc5c4sc4ccccc45)c3C2=C1
InChIInChI=1S/C44H26N2OS2/c1-2-10-26-23-27(20-19-25(26)9-1)29-13-7-15-34-39-33(14-8-16-35(39)47-42(29)34)41-43-40(32-12-4-6-18-37(32)49-43)45-44(46-41)28-21-22-31-30-11-3-5-17-36(30)48-38(31)24-28/h1-24,29,42H
InChIKeyWEMDRHZSYHGTLT-UHFFFAOYSA-N
MW662.84 g/mol
LogP12.20
Rot. Bonds3

About 2-dibenzothiophen-3-yl-4-(6-naphthalen-2-yl-5a,6-dihydrodibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine

2-dibenzothiophen-3-yl-4-(6-naphthalen-2-yl-5a,6-dihydrodibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 170092355) has the molecular formula C44H26N2OS2 and a molecular weight of 662.84 g/mol. Its IUPAC name is 2-dibenzothiophen-3-yl-4-(6-naphthalen-2-yl-5a,6-dihydrodibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-dibenzothiophen-3-yl-4-(6-naphthalen-2-yl-5a,6-dihydrodibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID170092355
Molecular FormulaC44H26N2OS2
Molecular Weight662.84 g/mol
Exact Mass662.15
IUPAC Name2-dibenzothiophen-3-yl-4-(6-naphthalen-2-yl-5a,6-dihydrodibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESC1=CC(c2ccc3ccccc3c2)C2Oc3cccc(-c4nc(-c5ccc6c(c5)sc5ccccc56)nc5c4sc4ccccc45)c3C2=C1
InChIInChI=1S/C44H26N2OS2/c1-2-10-26-23-27(20-19-25(26)9-1)29-13-7-15-34-39-33(14-8-16-35(39)47-42(29)34)41-43-40(32-12-4-6-18-37(32)49-43)45-44(46-41)28-21-22-31-30-11-3-5-17-36(30)48-38(31)24-28/h1-24,29,42H
InChIKeyWEMDRHZSYHGTLT-UHFFFAOYSA-N
XLogP12.20
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.84
LogP ≤ 512.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-naphthalen-2-yl-4-spiro[benzo[c]fluorene-7,9'-xanthene]-11-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126604
4-[(10aR)-10a-methylspiro[8aH-xanthene-9,9'-fluorene]-4'-yl]-2-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126551
2-(4-naphthalen-1-ylphenyl)-4-(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 163800171
4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 159565048
2-[6-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-3-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 154978829
4-phenyl-2-[6-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 154978867
2-(3-phenylphenyl)-4-(4-phenylphenyl)-7-[2-[2-[4-(4-phenylphenyl)-7-[3-[3-[4-(2-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 123862321
2,4-bis(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-dibenzofuran-3-yl-4-(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-(4-naphthalen-1-ylphenyl)-4-(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 163800168
2-[7-(4a,11b-dihydrobenzo[b]carbazol-5-yl)dibenzothiophen-1-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 170118100
2-(3-naphthalen-1-ylphenyl)-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-(3-naphthalen-2-ylphenyl)-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(3-naphthalen-1-ylphenyl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(3-naphthalen-2-ylphenyl)phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 160968814
4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 167346724
4-[9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 152847637

Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-3-yl-4-(6-naphthalen-2-yl-5a,6-dihydrodibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-dibenzothiophen-3-yl-4-(6-naphthalen-2-yl-5a,6-dihydrodibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine (CID 170092355) is 2-dibenzothiophen-3-yl-4-(6-naphthalen-2-yl-5a,6-dihydrodibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-dibenzothiophen-3-yl-4-(6-naphthalen-2-yl-5a,6-dihydrodibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-dibenzothiophen-3-yl-4-(6-naphthalen-2-yl-5a,6-dihydrodibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine is C1=CC(c2ccc3ccccc3c2)C2Oc3cccc(-c4nc(-c5ccc6c(c5)sc5ccccc56)nc5c4sc4ccccc45)c3C2=C1.
What is the InChIKey of 2-dibenzothiophen-3-yl-4-(6-naphthalen-2-yl-5a,6-dihydrodibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is WEMDRHZSYHGTLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N2OS2/c1-2-10-26-23-27(20-19-25(26)9-1)29-13-7-15-34-39-33(14-8-16-35(39)47-42(29)34)41-43-40(32-12-4-6-18-37(32)49-43)45-44(46-41)28-21-22-31-30-11-3-5-17-36(30)48-38(31)24-28/h1-24,29,42H.
What are the key properties of 2-dibenzothiophen-3-yl-4-(6-naphthalen-2-yl-5a,6-dihydrodibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine?
2-dibenzothiophen-3-yl-4-(6-naphthalen-2-yl-5a,6-dihydrodibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 662.84 g/mol, XLogP of 12.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzothiophen-3-yl-4-(6-naphthalen-2-yl-5a,6-dihydrodibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 170092355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).