bis(3-pentylphenoxy)-(2-phenylethylsulfanyl)-sulfanylidene-λ5-phosphane

C30H39O2PS2 — CID 101318270

IUPACbis(3-pentylphenoxy)-(2-phenylethylsulfanyl)-sulfanylidene-λ5-phosphane
SMILESCCCCCc1cccc(OP(=S)(Oc2cccc(CCCCC)c2)SCCc2ccccc2)c1
InChIInChI=1S/C30H39O2PS2/c1-3-5-8-16-27-18-12-20-29(24-27)31-33(34,35-23-22-26-14-10-7-11-15-26)32-30-21-13-19-28(25-30)17-9-6-4-2/h7,10-15,18-21,24-25H,3-6,8-9,16-17,22-23H2,1-2H3
InChIKeyFBGXUYAANGCFTL-UHFFFAOYSA-N
MW526.75 g/mol
LogP9.81
Rot. Bonds16

About bis(3-pentylphenoxy)-(2-phenylethylsulfanyl)-sulfanylidene-λ5-phosphane

bis(3-pentylphenoxy)-(2-phenylethylsulfanyl)-sulfanylidene-λ5-phosphane (PubChem CID 101318270) has the molecular formula C30H39O2PS2 and a molecular weight of 526.75 g/mol. Its IUPAC name is bis(3-pentylphenoxy)-(2-phenylethylsulfanyl)-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Namebis(3-pentylphenoxy)-(2-phenylethylsulfanyl)-sulfanylidene-λ5-phosphane
PubChem CID101318270
Molecular FormulaC30H39O2PS2
Molecular Weight526.75 g/mol
Exact Mass526.21
IUPAC Namebis(3-pentylphenoxy)-(2-phenylethylsulfanyl)-sulfanylidene-λ5-phosphane
SMILESCCCCCc1cccc(OP(=S)(Oc2cccc(CCCCC)c2)SCCc2ccccc2)c1
InChIInChI=1S/C30H39O2PS2/c1-3-5-8-16-27-18-12-20-29(24-27)31-33(34,35-23-22-26-14-10-7-11-15-26)32-30-21-13-19-28(25-30)17-9-6-4-2/h7,10-15,18-21,24-25H,3-6,8-9,16-17,22-23H2,1-2H3
InChIKeyFBGXUYAANGCFTL-UHFFFAOYSA-N
XLogP9.81
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.75
LogP ≤ 59.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzylsulfanyl-bis(3-propylphenoxy)-sulfanylidene-λ5-phosphane
CID 101318237
benzylsulfanyl-bis(4-heptylphenoxy)-sulfanylidene-λ5-phosphane
CID 101318250
(3-pentadecylphenyl) diphenyl phosphate
CID 101494107
(4-nonylphenoxy)-diphenoxy-sulfanylidene-λ5-phosphane
CID 140845535
1-methoxy-3-nonadecylbenzene
CID 154507578
nonylbenzene;tris(trihydroxy(sulfanylidene)-λ5-phosphane)
CID 173454942
nonylbenzene;bis(trihydroxy(sulfanylidene)-λ5-phosphane)
CID 87186209
pentanonacontylbenzene
CID 165359347
octylbenzene
CID 16607
octacosylbenzene
CID 14228596
pentadecane;pentadecylbenzene
CID 174970881
octaoctacontylbenzene
CID 165359374

Frequently Asked Questions

What is the IUPAC name of bis(3-pentylphenoxy)-(2-phenylethylsulfanyl)-sulfanylidene-λ5-phosphane?
The IUPAC name of bis(3-pentylphenoxy)-(2-phenylethylsulfanyl)-sulfanylidene-λ5-phosphane (CID 101318270) is bis(3-pentylphenoxy)-(2-phenylethylsulfanyl)-sulfanylidene-λ5-phosphane.
What is the SMILES notation for bis(3-pentylphenoxy)-(2-phenylethylsulfanyl)-sulfanylidene-λ5-phosphane?
The canonical SMILES for bis(3-pentylphenoxy)-(2-phenylethylsulfanyl)-sulfanylidene-λ5-phosphane is CCCCCc1cccc(OP(=S)(Oc2cccc(CCCCC)c2)SCCc2ccccc2)c1.
What is the InChIKey of bis(3-pentylphenoxy)-(2-phenylethylsulfanyl)-sulfanylidene-λ5-phosphane?
The InChIKey is FBGXUYAANGCFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39O2PS2/c1-3-5-8-16-27-18-12-20-29(24-27)31-33(34,35-23-22-26-14-10-7-11-15-26)32-30-21-13-19-28(25-30)17-9-6-4-2/h7,10-15,18-21,24-25H,3-6,8-9,16-17,22-23H2,1-2H3.
What are the key properties of bis(3-pentylphenoxy)-(2-phenylethylsulfanyl)-sulfanylidene-λ5-phosphane?
bis(3-pentylphenoxy)-(2-phenylethylsulfanyl)-sulfanylidene-λ5-phosphane has a molecular weight of 526.75 g/mol, XLogP of 9.81, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-pentylphenoxy)-(2-phenylethylsulfanyl)-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 101318270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).