(9Z)-4-phenyl-9-(5-phenyldithiol-3-ylidene)-5-oxa-6λ4,7-dithiatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3-triene

C24H18OS4 — CID 135051492

IUPAC(9Z)-4-phenyl-9-(5-phenyldithiol-3-ylidene)-5-oxa-6λ4,7-dithiatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3-triene
SMILESC1=C(c2ccccc2)OS2=C1C1=C(S2)/C(=C2/C=C(c3ccccc3)SS2)CCC1
InChIInChI=1S/C24H18OS4/c1-3-8-16(9-4-1)20-14-23-19-13-7-12-18(24(19)28-29(23)25-20)22-15-21(26-27-22)17-10-5-2-6-11-17/h1-6,8-11,14-15H,7,12-13H2/b22-18-
InChIKeyOCAMYZHSXGTBJH-PYCFMQQDSA-N
MW450.68 g/mol
LogP8.20
Rot. Bonds2

About (9Z)-4-phenyl-9-(5-phenyldithiol-3-ylidene)-5-oxa-6λ4,7-dithiatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3-triene

(9Z)-4-phenyl-9-(5-phenyldithiol-3-ylidene)-5-oxa-6λ4,7-dithiatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3-triene (PubChem CID 135051492) has the molecular formula C24H18OS4 and a molecular weight of 450.68 g/mol. Its IUPAC name is (9Z)-4-phenyl-9-(5-phenyldithiol-3-ylidene)-5-oxa-6λ4,7-dithiatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3-triene.

Molecular Properties

Compound Name(9Z)-4-phenyl-9-(5-phenyldithiol-3-ylidene)-5-oxa-6λ4,7-dithiatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3-triene
PubChem CID135051492
Molecular FormulaC24H18OS4
Molecular Weight450.68 g/mol
Exact Mass450.02
IUPAC Name(9Z)-4-phenyl-9-(5-phenyldithiol-3-ylidene)-5-oxa-6λ4,7-dithiatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3-triene
SMILESC1=C(c2ccccc2)OS2=C1C1=C(S2)/C(=C2/C=C(c3ccccc3)SS2)CCC1
InChIInChI=1S/C24H18OS4/c1-3-8-16(9-4-1)20-14-23-19-13-7-12-18(24(19)28-29(23)25-20)22-15-21(26-27-22)17-10-5-2-6-11-17/h1-6,8-11,14-15H,7,12-13H2/b22-18-
InChIKeyOCAMYZHSXGTBJH-PYCFMQQDSA-N
XLogP8.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.68
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (9Z)-4-phenyl-9-(5-phenyldithiol-3-ylidene)-5-oxa-6λ4,7-dithiatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3-triene with MolForge

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Related Compounds

(2Z)-2-[5-(4-methylphenyl)dithiol-3-ylidene]cyclopentan-1-one
CID 165344723
(2-bromocyclopenten-1-yl)benzene
CID 22917403
3-methyl-4,7-diphenyl-2-oxa-1lambda4,8-dithiabicyclo[3.3.0]octa-1(5),3,6-triene
CID 628245
(1Z)-1,2-diphenylcyclododecene
CID 5378897
1,3-diphenyl-5,6-dihydro-4H-cyclopenta[c]thiophene 2-oxide
CID 101068620
2,3-diphenylcyclohex-2-en-1-one
CID 2748361
(2-chlorocyclohexen-1-yl)benzene
CID 14737118
2,4-diphenyl-6,7-dihydro-5H-thiochromene
CID 15731491
2-methyl-7-phenyl-5,6-dihydro-4H-indene
CID 139888685
1-methylsulfanyl-4-(2-phenylcyclopenten-1-yl)benzene
CID 22917345
1,1'-biphenyl;cyclooctanone
CID 90108767
(2-bromocyclobuten-1-yl)benzene
CID 582401

Frequently Asked Questions

What is the IUPAC name of (9Z)-4-phenyl-9-(5-phenyldithiol-3-ylidene)-5-oxa-6λ4,7-dithiatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3-triene?
The IUPAC name of (9Z)-4-phenyl-9-(5-phenyldithiol-3-ylidene)-5-oxa-6λ4,7-dithiatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3-triene (CID 135051492) is (9Z)-4-phenyl-9-(5-phenyldithiol-3-ylidene)-5-oxa-6λ4,7-dithiatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3-triene.
What is the SMILES notation for (9Z)-4-phenyl-9-(5-phenyldithiol-3-ylidene)-5-oxa-6λ4,7-dithiatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3-triene?
The canonical SMILES for (9Z)-4-phenyl-9-(5-phenyldithiol-3-ylidene)-5-oxa-6λ4,7-dithiatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3-triene is C1=C(c2ccccc2)OS2=C1C1=C(S2)/C(=C2/C=C(c3ccccc3)SS2)CCC1.
What is the InChIKey of (9Z)-4-phenyl-9-(5-phenyldithiol-3-ylidene)-5-oxa-6λ4,7-dithiatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3-triene?
The InChIKey is OCAMYZHSXGTBJH-PYCFMQQDSA-N. The full InChI is InChI=1S/C24H18OS4/c1-3-8-16(9-4-1)20-14-23-19-13-7-12-18(24(19)28-29(23)25-20)22-15-21(26-27-22)17-10-5-2-6-11-17/h1-6,8-11,14-15H,7,12-13H2/b22-18-.
What are the key properties of (9Z)-4-phenyl-9-(5-phenyldithiol-3-ylidene)-5-oxa-6λ4,7-dithiatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3-triene?
(9Z)-4-phenyl-9-(5-phenyldithiol-3-ylidene)-5-oxa-6λ4,7-dithiatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3-triene has a molecular weight of 450.68 g/mol, XLogP of 8.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z)-4-phenyl-9-(5-phenyldithiol-3-ylidene)-5-oxa-6λ4,7-dithiatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3-triene is sourced from PubChem (CID 135051492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).