(3,5-diphenyl-1λ4,2-dithiacyclopenta-3,5-dien-1-yl)-diiodo-λ3-iodane

C15H11I3S2 — CID 134908547

IUPAC(3,5-diphenyl-1λ4,2-dithiacyclopenta-3,5-dien-1-yl)-diiodo-λ3-iodane
SMILESII(I)S1=C(c2ccccc2)C=C(c2ccccc2)S1
InChIInChI=1S/C15H11I3S2/c16-18(17)20-15(13-9-5-2-6-10-13)11-14(19-20)12-7-3-1-4-8-12/h1-11H
InChIKeyGPHUVRUOWVYMQV-UHFFFAOYSA-N
MW636.10 g/mol
LogP7.30
Rot. Bonds3

About (3,5-diphenyl-1λ4,2-dithiacyclopenta-3,5-dien-1-yl)-diiodo-λ3-iodane

(3,5-diphenyl-1λ4,2-dithiacyclopenta-3,5-dien-1-yl)-diiodo-λ3-iodane (PubChem CID 134908547) has the molecular formula C15H11I3S2 and a molecular weight of 636.10 g/mol. Its IUPAC name is (3,5-diphenyl-1λ4,2-dithiacyclopenta-3,5-dien-1-yl)-diiodo-λ3-iodane.

Molecular Properties

Compound Name(3,5-diphenyl-1λ4,2-dithiacyclopenta-3,5-dien-1-yl)-diiodo-λ3-iodane
PubChem CID134908547
Molecular FormulaC15H11I3S2
Molecular Weight636.10 g/mol
Exact Mass635.74
IUPAC Name(3,5-diphenyl-1λ4,2-dithiacyclopenta-3,5-dien-1-yl)-diiodo-λ3-iodane
SMILESII(I)S1=C(c2ccccc2)C=C(c2ccccc2)S1
InChIInChI=1S/C15H11I3S2/c16-18(17)20-15(13-9-5-2-6-10-13)11-14(19-20)12-7-3-1-4-8-12/h1-11H
InChIKeyGPHUVRUOWVYMQV-UHFFFAOYSA-N
XLogP7.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.10
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

8-methyl-3,6-diphenyl-1λ4,2-dithia-8-azabicyclo[3.3.0]octa-1(5),3,6-triene
CID 134908501
3-methyl-4,7-diphenyl-2-oxa-1lambda4,8-dithiabicyclo[3.3.0]octa-1(5),3,6-triene
CID 628245
4-chloro-3-(4-chlorophenyl)-7-phenyl-1λ4,2,8-trithiabicyclo[3.3.0]octa-1(5),3,6-triene
CID 11014411
7-(4-methoxyphenyl)-3,4-diphenyl-1λ4,2,8-trithiabicyclo[3.3.0]octa-1(5),3,6-triene
CID 4284642
1,1'-biphenyl;molecular hydrogen
CID 173033571
benzene;tris(1,1'-biphenyl)
CID 162155747
2-iodo-5-phenyl-1,3-thiaselenol-2-amine
CID 134938444
1,1'-biphenyl;hydroiodide
CID 66586334
1,1'-biphenyl;indigane
CID 174363765
benzene;bis(1,1'-biphenyl);methane
CID 158742993
1,1'-biphenyl;hydrofluoride
CID 67516975
1,1'-biphenyl;mercury
CID 67099988

Frequently Asked Questions

What is the IUPAC name of (3,5-diphenyl-1λ4,2-dithiacyclopenta-3,5-dien-1-yl)-diiodo-λ3-iodane?
The IUPAC name of (3,5-diphenyl-1λ4,2-dithiacyclopenta-3,5-dien-1-yl)-diiodo-λ3-iodane (CID 134908547) is (3,5-diphenyl-1λ4,2-dithiacyclopenta-3,5-dien-1-yl)-diiodo-λ3-iodane.
What is the SMILES notation for (3,5-diphenyl-1λ4,2-dithiacyclopenta-3,5-dien-1-yl)-diiodo-λ3-iodane?
The canonical SMILES for (3,5-diphenyl-1λ4,2-dithiacyclopenta-3,5-dien-1-yl)-diiodo-λ3-iodane is II(I)S1=C(c2ccccc2)C=C(c2ccccc2)S1.
What is the InChIKey of (3,5-diphenyl-1λ4,2-dithiacyclopenta-3,5-dien-1-yl)-diiodo-λ3-iodane?
The InChIKey is GPHUVRUOWVYMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11I3S2/c16-18(17)20-15(13-9-5-2-6-10-13)11-14(19-20)12-7-3-1-4-8-12/h1-11H.
What are the key properties of (3,5-diphenyl-1λ4,2-dithiacyclopenta-3,5-dien-1-yl)-diiodo-λ3-iodane?
(3,5-diphenyl-1λ4,2-dithiacyclopenta-3,5-dien-1-yl)-diiodo-λ3-iodane has a molecular weight of 636.10 g/mol, XLogP of 7.30, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-diphenyl-1λ4,2-dithiacyclopenta-3,5-dien-1-yl)-diiodo-λ3-iodane is sourced from PubChem (CID 134908547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).