3-(1-phenylethyl)-2-[[3-(1-phenylethyl)-1-benzofuran-2-yl]disulfanyl]-1-benzofuran

C32H26O2S2 — CID 10029222

IUPAC3-(1-phenylethyl)-2-[[3-(1-phenylethyl)-1-benzofuran-2-yl]disulfanyl]-1-benzofuran
SMILESCC(c1ccccc1)c1c(SSc2oc3ccccc3c2C(C)c2ccccc2)oc2ccccc12
InChIInChI=1S/C32H26O2S2/c1-21(23-13-5-3-6-14-23)29-25-17-9-11-19-27(25)33-31(29)35-36-32-30(22(2)24-15-7-4-8-16-24)26-18-10-12-20-28(26)34-32/h3-22H,1-2H3
InChIKeyYVQPXNOAKXTXAJ-UHFFFAOYSA-N
MW506.69 g/mol
LogP10.28
Rot. Bonds7

About 3-(1-phenylethyl)-2-[[3-(1-phenylethyl)-1-benzofuran-2-yl]disulfanyl]-1-benzofuran

3-(1-phenylethyl)-2-[[3-(1-phenylethyl)-1-benzofuran-2-yl]disulfanyl]-1-benzofuran (PubChem CID 10029222) has the molecular formula C32H26O2S2 and a molecular weight of 506.69 g/mol. Its IUPAC name is 3-(1-phenylethyl)-2-[[3-(1-phenylethyl)-1-benzofuran-2-yl]disulfanyl]-1-benzofuran.

Molecular Properties

Compound Name3-(1-phenylethyl)-2-[[3-(1-phenylethyl)-1-benzofuran-2-yl]disulfanyl]-1-benzofuran
PubChem CID10029222
Molecular FormulaC32H26O2S2
Molecular Weight506.69 g/mol
Exact Mass506.14
IUPAC Name3-(1-phenylethyl)-2-[[3-(1-phenylethyl)-1-benzofuran-2-yl]disulfanyl]-1-benzofuran
SMILESCC(c1ccccc1)c1c(SSc2oc3ccccc3c2C(C)c2ccccc2)oc2ccccc12
InChIInChI=1S/C32H26O2S2/c1-21(23-13-5-3-6-14-23)29-25-17-9-11-19-27(25)33-31(29)35-36-32-30(22(2)24-15-7-4-8-16-24)26-18-10-12-20-28(26)34-32/h3-22H,1-2H3
InChIKeyYVQPXNOAKXTXAJ-UHFFFAOYSA-N
XLogP10.28
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.69
LogP ≤ 510.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methylsulfanyl-3-propan-2-yl-1-benzofuran
CID 143138070
1-phenylethylbenzene
CID 142851428
1-phenylethylbenzene
CID 11918
2-phenyl-3-propan-2-yl-1-benzofuran
CID 11536007
1-phenylethylbenzene;stibane
CID 174965918
ethane;1-phenylethylbenzene
CID 164998811
1,2,3,4,5-pentamethyl-6-(1-phenylethyl)benzene
CID 54426646
ethane;methane;1-phenylethylbenzene
CID 143105414
N-phenyl-N-[4-[1-[4-(N-phenylanilino)phenyl]ethyl]phenyl]dibenzofuran-3-amine
CID 168810641
4-[4-[1-(4-phenylphenyl)ethyl]phenyl]dibenzofuran
CID 174178014
4-hydroxy-3-[1-(4-methoxyphenyl)ethyl]chromen-2-one
CID 135015440
4-hydroxy-6-methyl-3-(1-phenylethyl)pyran-2-one
CID 54720674

Frequently Asked Questions

What is the IUPAC name of 3-(1-phenylethyl)-2-[[3-(1-phenylethyl)-1-benzofuran-2-yl]disulfanyl]-1-benzofuran?
The IUPAC name of 3-(1-phenylethyl)-2-[[3-(1-phenylethyl)-1-benzofuran-2-yl]disulfanyl]-1-benzofuran (CID 10029222) is 3-(1-phenylethyl)-2-[[3-(1-phenylethyl)-1-benzofuran-2-yl]disulfanyl]-1-benzofuran.
What is the SMILES notation for 3-(1-phenylethyl)-2-[[3-(1-phenylethyl)-1-benzofuran-2-yl]disulfanyl]-1-benzofuran?
The canonical SMILES for 3-(1-phenylethyl)-2-[[3-(1-phenylethyl)-1-benzofuran-2-yl]disulfanyl]-1-benzofuran is CC(c1ccccc1)c1c(SSc2oc3ccccc3c2C(C)c2ccccc2)oc2ccccc12.
What is the InChIKey of 3-(1-phenylethyl)-2-[[3-(1-phenylethyl)-1-benzofuran-2-yl]disulfanyl]-1-benzofuran?
The InChIKey is YVQPXNOAKXTXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26O2S2/c1-21(23-13-5-3-6-14-23)29-25-17-9-11-19-27(25)33-31(29)35-36-32-30(22(2)24-15-7-4-8-16-24)26-18-10-12-20-28(26)34-32/h3-22H,1-2H3.
What are the key properties of 3-(1-phenylethyl)-2-[[3-(1-phenylethyl)-1-benzofuran-2-yl]disulfanyl]-1-benzofuran?
3-(1-phenylethyl)-2-[[3-(1-phenylethyl)-1-benzofuran-2-yl]disulfanyl]-1-benzofuran has a molecular weight of 506.69 g/mol, XLogP of 10.28, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-phenylethyl)-2-[[3-(1-phenylethyl)-1-benzofuran-2-yl]disulfanyl]-1-benzofuran is sourced from PubChem (CID 10029222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).