5-cyclohexa-2,4-dien-1-yl-2-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)-2,3-dihydro-1,3,4-thiadiazole

C39H28N2OS — CID 146266565

IUPAC5-cyclohexa-2,4-dien-1-yl-2-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)-2,3-dihydro-1,3,4-thiadiazole
SMILESC1=CCC(C2=NNC(c3cccc(-c4ccc5c(c4)Oc4ccccc4C54c5ccccc5-c5ccccc54)c3)S2)C=C1
InChIInChI=1S/C39H28N2OS/c1-2-11-25(12-3-1)37-40-41-38(43-37)28-14-10-13-26(23-28)27-21-22-34-36(24-27)42-35-20-9-8-19-33(35)39(34)31-17-6-4-15-29(31)30-16-5-7-18-32(30)39/h1-11,13-25,38,41H,12H2
InChIKeyYDWBKWOBJSWJNE-UHFFFAOYSA-N
MW572.73 g/mol
LogP9.60
Rot. Bonds3

About 5-cyclohexa-2,4-dien-1-yl-2-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)-2,3-dihydro-1,3,4-thiadiazole

5-cyclohexa-2,4-dien-1-yl-2-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)-2,3-dihydro-1,3,4-thiadiazole (PubChem CID 146266565) has the molecular formula C39H28N2OS and a molecular weight of 572.73 g/mol. Its IUPAC name is 5-cyclohexa-2,4-dien-1-yl-2-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)-2,3-dihydro-1,3,4-thiadiazole.

Molecular Properties

Compound Name5-cyclohexa-2,4-dien-1-yl-2-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)-2,3-dihydro-1,3,4-thiadiazole
PubChem CID146266565
Molecular FormulaC39H28N2OS
Molecular Weight572.73 g/mol
Exact Mass572.19
IUPAC Name5-cyclohexa-2,4-dien-1-yl-2-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)-2,3-dihydro-1,3,4-thiadiazole
SMILESC1=CCC(C2=NNC(c3cccc(-c4ccc5c(c4)Oc4ccccc4C54c5ccccc5-c5ccccc54)c3)S2)C=C1
InChIInChI=1S/C39H28N2OS/c1-2-11-25(12-3-1)37-40-41-38(43-37)28-14-10-13-26(23-28)27-21-22-34-36(24-27)42-35-20-9-8-19-33(35)39(34)31-17-6-4-15-29(31)30-16-5-7-18-32(30)39/h1-11,13-25,38,41H,12H2
InChIKeyYDWBKWOBJSWJNE-UHFFFAOYSA-N
XLogP9.60
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.73
LogP ≤ 59.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-cyclohexa-2,4-dien-1-yl-2-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)-2,3-dihydro-1,3,4-thiadiazole?
The IUPAC name of 5-cyclohexa-2,4-dien-1-yl-2-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)-2,3-dihydro-1,3,4-thiadiazole (CID 146266565) is 5-cyclohexa-2,4-dien-1-yl-2-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)-2,3-dihydro-1,3,4-thiadiazole.
What is the SMILES notation for 5-cyclohexa-2,4-dien-1-yl-2-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)-2,3-dihydro-1,3,4-thiadiazole?
The canonical SMILES for 5-cyclohexa-2,4-dien-1-yl-2-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)-2,3-dihydro-1,3,4-thiadiazole is C1=CCC(C2=NNC(c3cccc(-c4ccc5c(c4)Oc4ccccc4C54c5ccccc5-c5ccccc54)c3)S2)C=C1.
What is the InChIKey of 5-cyclohexa-2,4-dien-1-yl-2-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)-2,3-dihydro-1,3,4-thiadiazole?
The InChIKey is YDWBKWOBJSWJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H28N2OS/c1-2-11-25(12-3-1)37-40-41-38(43-37)28-14-10-13-26(23-28)27-21-22-34-36(24-27)42-35-20-9-8-19-33(35)39(34)31-17-6-4-15-29(31)30-16-5-7-18-32(30)39/h1-11,13-25,38,41H,12H2.
What are the key properties of 5-cyclohexa-2,4-dien-1-yl-2-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)-2,3-dihydro-1,3,4-thiadiazole?
5-cyclohexa-2,4-dien-1-yl-2-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)-2,3-dihydro-1,3,4-thiadiazole has a molecular weight of 572.73 g/mol, XLogP of 9.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexa-2,4-dien-1-yl-2-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)-2,3-dihydro-1,3,4-thiadiazole is sourced from PubChem (CID 146266565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).