[(1Z,6Z)-1,6,7-tris(phenylsulfanyl)hepta-1,6-dien-2-yl]sulfanylbenzene

C31H28S4 — CID 11364539

IUPAC[(1Z,6Z)-1,6,7-tris(phenylsulfanyl)hepta-1,6-dien-2-yl]sulfanylbenzene
SMILESC(\Sc1ccccc1)=C(/CCC/C(=C/Sc1ccccc1)Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C31H28S4/c1-5-14-26(15-6-1)32-24-30(34-28-18-9-3-10-19-28)22-13-23-31(35-29-20-11-4-12-21-29)25-33-27-16-7-2-8-17-27/h1-12,14-21,24-25H,13,22-23H2/b30-24-,31-25-
InChIKeyDTSLGRXCVFOFJU-ZPEMYOGYSA-N
MW528.83 g/mol
LogP11.01
Rot. Bonds12

About [(1Z,6Z)-1,6,7-tris(phenylsulfanyl)hepta-1,6-dien-2-yl]sulfanylbenzene

[(1Z,6Z)-1,6,7-tris(phenylsulfanyl)hepta-1,6-dien-2-yl]sulfanylbenzene (PubChem CID 11364539) has the molecular formula C31H28S4 and a molecular weight of 528.83 g/mol. Its IUPAC name is [(1Z,6Z)-1,6,7-tris(phenylsulfanyl)hepta-1,6-dien-2-yl]sulfanylbenzene.

Molecular Properties

Compound Name[(1Z,6Z)-1,6,7-tris(phenylsulfanyl)hepta-1,6-dien-2-yl]sulfanylbenzene
PubChem CID11364539
Molecular FormulaC31H28S4
Molecular Weight528.83 g/mol
Exact Mass528.11
IUPAC Name[(1Z,6Z)-1,6,7-tris(phenylsulfanyl)hepta-1,6-dien-2-yl]sulfanylbenzene
SMILESC(\Sc1ccccc1)=C(/CCC/C(=C/Sc1ccccc1)Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C31H28S4/c1-5-14-26(15-6-1)32-24-30(34-28-18-9-3-10-19-28)22-13-23-31(35-29-20-11-4-12-21-29)25-33-27-16-7-2-8-17-27/h1-12,14-21,24-25H,13,22-23H2/b30-24-,31-25-
InChIKeyDTSLGRXCVFOFJU-ZPEMYOGYSA-N
XLogP11.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.83
LogP ≤ 511.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1Z,6Z)-1,6,7-tris(phenylsulfanyl)hepta-1,6-dien-2-yl]sulfanylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1Z,6Z)-1,6,7-tris(phenylsulfanyl)hepta-1,6-dien-2-yl]sulfanylbenzene?
The IUPAC name of [(1Z,6Z)-1,6,7-tris(phenylsulfanyl)hepta-1,6-dien-2-yl]sulfanylbenzene (CID 11364539) is [(1Z,6Z)-1,6,7-tris(phenylsulfanyl)hepta-1,6-dien-2-yl]sulfanylbenzene.
What is the SMILES notation for [(1Z,6Z)-1,6,7-tris(phenylsulfanyl)hepta-1,6-dien-2-yl]sulfanylbenzene?
The canonical SMILES for [(1Z,6Z)-1,6,7-tris(phenylsulfanyl)hepta-1,6-dien-2-yl]sulfanylbenzene is C(\Sc1ccccc1)=C(/CCC/C(=C/Sc1ccccc1)Sc1ccccc1)Sc1ccccc1.
What is the InChIKey of [(1Z,6Z)-1,6,7-tris(phenylsulfanyl)hepta-1,6-dien-2-yl]sulfanylbenzene?
The InChIKey is DTSLGRXCVFOFJU-ZPEMYOGYSA-N. The full InChI is InChI=1S/C31H28S4/c1-5-14-26(15-6-1)32-24-30(34-28-18-9-3-10-19-28)22-13-23-31(35-29-20-11-4-12-21-29)25-33-27-16-7-2-8-17-27/h1-12,14-21,24-25H,13,22-23H2/b30-24-,31-25-.
What are the key properties of [(1Z,6Z)-1,6,7-tris(phenylsulfanyl)hepta-1,6-dien-2-yl]sulfanylbenzene?
[(1Z,6Z)-1,6,7-tris(phenylsulfanyl)hepta-1,6-dien-2-yl]sulfanylbenzene has a molecular weight of 528.83 g/mol, XLogP of 11.01, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1Z,6Z)-1,6,7-tris(phenylsulfanyl)hepta-1,6-dien-2-yl]sulfanylbenzene is sourced from PubChem (CID 11364539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).