[2-(5,6-diphenyl-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-6-(hydroxymethyl)-5,7-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiepin-6-yl]methanol

C25H20O2S8 — CID 102388318

IUPAC[2-(5,6-diphenyl-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-6-(hydroxymethyl)-5,7-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiepin-6-yl]methanol
SMILESOCC1(CO)CSC2=C(SC1)SC(=C1SC3=C(S1)SC(c1ccccc1)=C(c1ccccc1)S3)S2
InChIInChI=1S/C25H20O2S8/c26-11-25(12-27)13-28-19-20(29-14-25)33-23(32-19)24-34-21-22(35-24)31-18(16-9-5-2-6-10-16)17(30-21)15-7-3-1-4-8-15/h1-10,26-27H,11-14H2
InChIKeyDTQDGDPTVAWDFQ-UHFFFAOYSA-N
MW608.97 g/mol
LogP8.78
Rot. Bonds4

About [2-(5,6-diphenyl-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-6-(hydroxymethyl)-5,7-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiepin-6-yl]methanol

[2-(5,6-diphenyl-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-6-(hydroxymethyl)-5,7-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiepin-6-yl]methanol (PubChem CID 102388318) has the molecular formula C25H20O2S8 and a molecular weight of 608.97 g/mol. Its IUPAC name is [2-(5,6-diphenyl-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-6-(hydroxymethyl)-5,7-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiepin-6-yl]methanol.

Molecular Properties

Compound Name[2-(5,6-diphenyl-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-6-(hydroxymethyl)-5,7-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiepin-6-yl]methanol
PubChem CID102388318
Molecular FormulaC25H20O2S8
Molecular Weight608.97 g/mol
Exact Mass607.92
IUPAC Name[2-(5,6-diphenyl-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-6-(hydroxymethyl)-5,7-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiepin-6-yl]methanol
SMILESOCC1(CO)CSC2=C(SC1)SC(=C1SC3=C(S1)SC(c1ccccc1)=C(c1ccccc1)S3)S2
InChIInChI=1S/C25H20O2S8/c26-11-25(12-27)13-28-19-20(29-14-25)33-23(32-19)24-34-21-22(35-24)31-18(16-9-5-2-6-10-16)17(30-21)15-7-3-1-4-8-15/h1-10,26-27H,11-14H2
InChIKeyDTQDGDPTVAWDFQ-UHFFFAOYSA-N
XLogP8.78
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.97
LogP ≤ 58.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze [2-(5,6-diphenyl-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-6-(hydroxymethyl)-5,7-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiepin-6-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(5,6-diphenyl-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-6-(hydroxymethyl)-5,7-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiepin-6-yl]methanol?
The IUPAC name of [2-(5,6-diphenyl-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-6-(hydroxymethyl)-5,7-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiepin-6-yl]methanol (CID 102388318) is [2-(5,6-diphenyl-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-6-(hydroxymethyl)-5,7-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiepin-6-yl]methanol.
What is the SMILES notation for [2-(5,6-diphenyl-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-6-(hydroxymethyl)-5,7-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiepin-6-yl]methanol?
The canonical SMILES for [2-(5,6-diphenyl-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-6-(hydroxymethyl)-5,7-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiepin-6-yl]methanol is OCC1(CO)CSC2=C(SC1)SC(=C1SC3=C(S1)SC(c1ccccc1)=C(c1ccccc1)S3)S2.
What is the InChIKey of [2-(5,6-diphenyl-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-6-(hydroxymethyl)-5,7-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiepin-6-yl]methanol?
The InChIKey is DTQDGDPTVAWDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20O2S8/c26-11-25(12-27)13-28-19-20(29-14-25)33-23(32-19)24-34-21-22(35-24)31-18(16-9-5-2-6-10-16)17(30-21)15-7-3-1-4-8-15/h1-10,26-27H,11-14H2.
What are the key properties of [2-(5,6-diphenyl-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-6-(hydroxymethyl)-5,7-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiepin-6-yl]methanol?
[2-(5,6-diphenyl-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-6-(hydroxymethyl)-5,7-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiepin-6-yl]methanol has a molecular weight of 608.97 g/mol, XLogP of 8.78, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5,6-diphenyl-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-6-(hydroxymethyl)-5,7-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiepin-6-yl]methanol is sourced from PubChem (CID 102388318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).