2-dibenzothiophen-1-yl-4-spiro[4a,9a-dihydroxanthene-9,7'-benzo[c]fluorene]-11'-yl-[1]benzothiolo[3,2-d]pyrimidine

C51H30N2OS2 — CID 167126722

IUPAC2-dibenzothiophen-1-yl-4-spiro[4a,9a-dihydroxanthene-9,7'-benzo[c]fluorene]-11'-yl-[1]benzothiolo[3,2-d]pyrimidine
SMILESC1=CC2Oc3ccccc3C3(c4cccc(-c5nc(-c6cccc7sc8ccccc8c67)nc6c5sc5ccccc56)c4-c4c3ccc3ccccc43)C2C=C1
InChIInChI=1S/C51H30N2OS2/c1-2-14-30-29(13-1)27-28-38-45(30)46-33(17-11-21-37(46)51(38)35-19-5-7-22-39(35)54-40-23-8-6-20-36(40)51)48-49-47(32-16-4-10-25-42(32)56-49)52-50(53-48)34-18-12-26-43-44(34)31-15-3-9-24-41(31)55-43/h1-28,35,39H
InChIKeyVVGZOOUQTLZPLF-UHFFFAOYSA-N
MW750.95 g/mol
LogP13.52
Rot. Bonds2

About 2-dibenzothiophen-1-yl-4-spiro[4a,9a-dihydroxanthene-9,7'-benzo[c]fluorene]-11'-yl-[1]benzothiolo[3,2-d]pyrimidine

2-dibenzothiophen-1-yl-4-spiro[4a,9a-dihydroxanthene-9,7'-benzo[c]fluorene]-11'-yl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 167126722) has the molecular formula C51H30N2OS2 and a molecular weight of 750.95 g/mol. Its IUPAC name is 2-dibenzothiophen-1-yl-4-spiro[4a,9a-dihydroxanthene-9,7'-benzo[c]fluorene]-11'-yl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-dibenzothiophen-1-yl-4-spiro[4a,9a-dihydroxanthene-9,7'-benzo[c]fluorene]-11'-yl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID167126722
Molecular FormulaC51H30N2OS2
Molecular Weight750.95 g/mol
Exact Mass750.18
IUPAC Name2-dibenzothiophen-1-yl-4-spiro[4a,9a-dihydroxanthene-9,7'-benzo[c]fluorene]-11'-yl-[1]benzothiolo[3,2-d]pyrimidine
SMILESC1=CC2Oc3ccccc3C3(c4cccc(-c5nc(-c6cccc7sc8ccccc8c67)nc6c5sc5ccccc56)c4-c4c3ccc3ccccc43)C2C=C1
InChIInChI=1S/C51H30N2OS2/c1-2-14-30-29(13-1)27-28-38-45(30)46-33(17-11-21-37(46)51(38)35-19-5-7-22-39(35)54-40-23-8-6-20-36(40)51)48-49-47(32-16-4-10-25-42(32)56-49)52-50(53-48)34-18-12-26-43-44(34)31-15-3-9-24-41(31)55-43/h1-28,35,39H
InChIKeyVVGZOOUQTLZPLF-UHFFFAOYSA-N
XLogP13.52
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.95
LogP ≤ 513.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-phenyl-8-[6'-[2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]spiro[benzo[c]fluorene-7,9'-xanthene]-3'-yl]-4-spiro[4a,9a-dihydroxanthene-9,7'-benzo[c]fluorene]-3-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126622
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
3-(5-dibenzothiophen-1-ylthiophen-2-yl)spiro[4a,9a-dihydroxanthene-9,9'-fluorene]
CID 177298129
2-[9-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 153309486
2-phenyl-4-(9-spiro[benzo[c]fluorene-7,9'-xanthene]-11-yldibenzofuran-2-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 167126773
2-isoquinolin-1-yl-4-spiro[benzo[c]xanthene-7,9'-fluorene]-4'-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126494
4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 153309320
2-(4-phenylphenyl)-4-spiro[benzo[b]fluorene-11,9'-xanthene]-4-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126671
2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 147868110
2-phenanthren-9-yl-4-spiro[benzo[c]fluorene-7,9'-xanthene]-2'-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 170928757
4-[9-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 149377900

Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-1-yl-4-spiro[4a,9a-dihydroxanthene-9,7'-benzo[c]fluorene]-11'-yl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-dibenzothiophen-1-yl-4-spiro[4a,9a-dihydroxanthene-9,7'-benzo[c]fluorene]-11'-yl-[1]benzothiolo[3,2-d]pyrimidine (CID 167126722) is 2-dibenzothiophen-1-yl-4-spiro[4a,9a-dihydroxanthene-9,7'-benzo[c]fluorene]-11'-yl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-dibenzothiophen-1-yl-4-spiro[4a,9a-dihydroxanthene-9,7'-benzo[c]fluorene]-11'-yl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-dibenzothiophen-1-yl-4-spiro[4a,9a-dihydroxanthene-9,7'-benzo[c]fluorene]-11'-yl-[1]benzothiolo[3,2-d]pyrimidine is C1=CC2Oc3ccccc3C3(c4cccc(-c5nc(-c6cccc7sc8ccccc8c67)nc6c5sc5ccccc56)c4-c4c3ccc3ccccc43)C2C=C1.
What is the InChIKey of 2-dibenzothiophen-1-yl-4-spiro[4a,9a-dihydroxanthene-9,7'-benzo[c]fluorene]-11'-yl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is VVGZOOUQTLZPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H30N2OS2/c1-2-14-30-29(13-1)27-28-38-45(30)46-33(17-11-21-37(46)51(38)35-19-5-7-22-39(35)54-40-23-8-6-20-36(40)51)48-49-47(32-16-4-10-25-42(32)56-49)52-50(53-48)34-18-12-26-43-44(34)31-15-3-9-24-41(31)55-43/h1-28,35,39H.
What are the key properties of 2-dibenzothiophen-1-yl-4-spiro[4a,9a-dihydroxanthene-9,7'-benzo[c]fluorene]-11'-yl-[1]benzothiolo[3,2-d]pyrimidine?
2-dibenzothiophen-1-yl-4-spiro[4a,9a-dihydroxanthene-9,7'-benzo[c]fluorene]-11'-yl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 750.95 g/mol, XLogP of 13.52, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzothiophen-1-yl-4-spiro[4a,9a-dihydroxanthene-9,7'-benzo[c]fluorene]-11'-yl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 167126722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).