bis(1,2-bis[(E)-2-phenylethenyl]benzene);sulfane

C44H38S — CID 68618408

IUPACbis(1,2-bis[(E)-2-phenylethenyl]benzene);sulfane
SMILESC(=C/c1ccccc1/C=C/c1ccccc1)\c1ccccc1.C(=C/c1ccccc1/C=C/c1ccccc1)\c1ccccc1.S
InChIInChI=1S/2C22H18.H2S/c2*1-3-9-19(10-4-1)15-17-21-13-7-8-14-22(21)18-16-20-11-5-2-6-12-20;/h2*1-18H;1H2/b2*17-15+,18-16+;
InChIKeyPQJCFMWQGCGTJB-OTJFKLSVSA-N
MW598.86 g/mol
LogP12.17
Rot. Bonds8

About bis(1,2-bis[(E)-2-phenylethenyl]benzene);sulfane

bis(1,2-bis[(E)-2-phenylethenyl]benzene);sulfane (PubChem CID 68618408) has the molecular formula C44H38S and a molecular weight of 598.86 g/mol. Its IUPAC name is bis(1,2-bis[(E)-2-phenylethenyl]benzene);sulfane.

Molecular Properties

Compound Namebis(1,2-bis[(E)-2-phenylethenyl]benzene);sulfane
PubChem CID68618408
Molecular FormulaC44H38S
Molecular Weight598.86 g/mol
Exact Mass598.27
IUPAC Namebis(1,2-bis[(E)-2-phenylethenyl]benzene);sulfane
SMILESC(=C/c1ccccc1/C=C/c1ccccc1)\c1ccccc1.C(=C/c1ccccc1/C=C/c1ccccc1)\c1ccccc1.S
InChIInChI=1S/2C22H18.H2S/c2*1-3-9-19(10-4-1)15-17-21-13-7-8-14-22(21)18-16-20-11-5-2-6-12-20;/h2*1-18H;1H2/b2*17-15+,18-16+;
InChIKeyPQJCFMWQGCGTJB-OTJFKLSVSA-N
XLogP12.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.86
LogP ≤ 512.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

CID 70567885
CID 70567885
CID 70569152
CID 70569152
2-[(E)-2-phenylethenyl]phenolate
CID 23105470
1-fluoro-2-[(Z)-2-phenylethenyl]benzene
CID 46218050
1-[2-[2-(2-phenylethenyl)phenyl]ethenyl]naphthalene
CID 71399192
3-[2-(2-phenylethenyl)phenyl]prop-2-enoic acid
CID 70472676
hydride;rubidium(1+);stilbene
CID 173437843
disodium;hydride;(E)-stilbene
CID 173089328
2-[2-[2-(2-phenylethenyl)phenyl]ethenyl]pyridine
CID 154926324
tetrakis[2-[(E)-2-phenylethenyl]phenyl]silane
CID 22630526
1-(2-phenylethenyl)biphenylene
CID 142709250
1-ethyl-2-[(Z)-2-phenylethenyl]benzene
CID 142017215

Frequently Asked Questions

What is the IUPAC name of bis(1,2-bis[(E)-2-phenylethenyl]benzene);sulfane?
The IUPAC name of bis(1,2-bis[(E)-2-phenylethenyl]benzene);sulfane (CID 68618408) is bis(1,2-bis[(E)-2-phenylethenyl]benzene);sulfane.
What is the SMILES notation for bis(1,2-bis[(E)-2-phenylethenyl]benzene);sulfane?
The canonical SMILES for bis(1,2-bis[(E)-2-phenylethenyl]benzene);sulfane is C(=C/c1ccccc1/C=C/c1ccccc1)\c1ccccc1.C(=C/c1ccccc1/C=C/c1ccccc1)\c1ccccc1.S.
What is the InChIKey of bis(1,2-bis[(E)-2-phenylethenyl]benzene);sulfane?
The InChIKey is PQJCFMWQGCGTJB-OTJFKLSVSA-N. The full InChI is InChI=1S/2C22H18.H2S/c2*1-3-9-19(10-4-1)15-17-21-13-7-8-14-22(21)18-16-20-11-5-2-6-12-20;/h2*1-18H;1H2/b2*17-15+,18-16+;.
What are the key properties of bis(1,2-bis[(E)-2-phenylethenyl]benzene);sulfane?
bis(1,2-bis[(E)-2-phenylethenyl]benzene);sulfane has a molecular weight of 598.86 g/mol, XLogP of 12.17, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,2-bis[(E)-2-phenylethenyl]benzene);sulfane is sourced from PubChem (CID 68618408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).