[(2E,4Z)-hepta-2,4,6-trien-3-yl]-diphenyl-[4-(triphenyl-λ4-sulfanyl)phenyl]-λ4-sulfane

C43H38S2 — CID 144918406

IUPAC[(2E,4Z)-hepta-2,4,6-trien-3-yl]-diphenyl-[4-(triphenyl-λ4-sulfanyl)phenyl]-λ4-sulfane
SMILESC=C/C=C\C(=C/C)S(c1ccccc1)(c1ccccc1)c1ccc(S(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C43H38S2/c1-3-5-21-36(4-2)44(37-22-11-6-12-23-37,38-24-13-7-14-25-38)42-32-34-43(35-33-42)45(39-26-15-8-16-27-39,40-28-17-9-18-29-40)41-30-19-10-20-31-41/h3-35H,1H2,2H3/b21-5-,36-4+
InChIKeyFGLBTBNZXZPQDV-XCDZETDVSA-N
MW618.91 g/mol
LogP12.96
Rot. Bonds10

About [(2E,4Z)-hepta-2,4,6-trien-3-yl]-diphenyl-[4-(triphenyl-λ4-sulfanyl)phenyl]-λ4-sulfane

[(2E,4Z)-hepta-2,4,6-trien-3-yl]-diphenyl-[4-(triphenyl-λ4-sulfanyl)phenyl]-λ4-sulfane (PubChem CID 144918406) has the molecular formula C43H38S2 and a molecular weight of 618.91 g/mol. Its IUPAC name is [(2E,4Z)-hepta-2,4,6-trien-3-yl]-diphenyl-[4-(triphenyl-λ4-sulfanyl)phenyl]-λ4-sulfane.

Molecular Properties

Compound Name[(2E,4Z)-hepta-2,4,6-trien-3-yl]-diphenyl-[4-(triphenyl-λ4-sulfanyl)phenyl]-λ4-sulfane
PubChem CID144918406
Molecular FormulaC43H38S2
Molecular Weight618.91 g/mol
Exact Mass618.24
IUPAC Name[(2E,4Z)-hepta-2,4,6-trien-3-yl]-diphenyl-[4-(triphenyl-λ4-sulfanyl)phenyl]-λ4-sulfane
SMILESC=C/C=C\C(=C/C)S(c1ccccc1)(c1ccccc1)c1ccc(S(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C43H38S2/c1-3-5-21-36(4-2)44(37-22-11-6-12-23-37,38-24-13-7-14-25-38)42-32-34-43(35-33-42)45(39-26-15-8-16-27-39,40-28-17-9-18-29-40)41-30-19-10-20-31-41/h3-35H,1H2,2H3/b21-5-,36-4+
InChIKeyFGLBTBNZXZPQDV-XCDZETDVSA-N
XLogP12.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.91
LogP ≤ 512.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2E,4Z)-hepta-2,4,6-trien-3-yl]-diphenyl-[4-(triphenyl-λ4-sulfanyl)phenyl]-λ4-sulfane?
The IUPAC name of [(2E,4Z)-hepta-2,4,6-trien-3-yl]-diphenyl-[4-(triphenyl-λ4-sulfanyl)phenyl]-λ4-sulfane (CID 144918406) is [(2E,4Z)-hepta-2,4,6-trien-3-yl]-diphenyl-[4-(triphenyl-λ4-sulfanyl)phenyl]-λ4-sulfane.
What is the SMILES notation for [(2E,4Z)-hepta-2,4,6-trien-3-yl]-diphenyl-[4-(triphenyl-λ4-sulfanyl)phenyl]-λ4-sulfane?
The canonical SMILES for [(2E,4Z)-hepta-2,4,6-trien-3-yl]-diphenyl-[4-(triphenyl-λ4-sulfanyl)phenyl]-λ4-sulfane is C=C/C=C\C(=C/C)S(c1ccccc1)(c1ccccc1)c1ccc(S(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [(2E,4Z)-hepta-2,4,6-trien-3-yl]-diphenyl-[4-(triphenyl-λ4-sulfanyl)phenyl]-λ4-sulfane?
The InChIKey is FGLBTBNZXZPQDV-XCDZETDVSA-N. The full InChI is InChI=1S/C43H38S2/c1-3-5-21-36(4-2)44(37-22-11-6-12-23-37,38-24-13-7-14-25-38)42-32-34-43(35-33-42)45(39-26-15-8-16-27-39,40-28-17-9-18-29-40)41-30-19-10-20-31-41/h3-35H,1H2,2H3/b21-5-,36-4+.
What are the key properties of [(2E,4Z)-hepta-2,4,6-trien-3-yl]-diphenyl-[4-(triphenyl-λ4-sulfanyl)phenyl]-λ4-sulfane?
[(2E,4Z)-hepta-2,4,6-trien-3-yl]-diphenyl-[4-(triphenyl-λ4-sulfanyl)phenyl]-λ4-sulfane has a molecular weight of 618.91 g/mol, XLogP of 12.96, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4Z)-hepta-2,4,6-trien-3-yl]-diphenyl-[4-(triphenyl-λ4-sulfanyl)phenyl]-λ4-sulfane is sourced from PubChem (CID 144918406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).