2-[1,2-bis(diphenylphosphanyl)ethenylsulfanyl]aniline

C32H27NP2S — CID 71369008

IUPAC2-[1,2-bis(diphenylphosphanyl)ethenylsulfanyl]aniline
SMILESNc1ccccc1SC(=CP(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H27NP2S/c33-30-23-13-14-24-31(30)36-32(35(28-19-9-3-10-20-28)29-21-11-4-12-22-29)25-34(26-15-5-1-6-16-26)27-17-7-2-8-18-27/h1-25H,33H2
InChIKeyBJVVNYONCNPOMX-UHFFFAOYSA-N
MW519.59 g/mol
LogP7.43
Rot. Bonds8

About 2-[1,2-bis(diphenylphosphanyl)ethenylsulfanyl]aniline

2-[1,2-bis(diphenylphosphanyl)ethenylsulfanyl]aniline (PubChem CID 71369008) has the molecular formula C32H27NP2S and a molecular weight of 519.59 g/mol. Its IUPAC name is 2-[1,2-bis(diphenylphosphanyl)ethenylsulfanyl]aniline.

Molecular Properties

Compound Name2-[1,2-bis(diphenylphosphanyl)ethenylsulfanyl]aniline
PubChem CID71369008
Molecular FormulaC32H27NP2S
Molecular Weight519.59 g/mol
Exact Mass519.13
IUPAC Name2-[1,2-bis(diphenylphosphanyl)ethenylsulfanyl]aniline
SMILESNc1ccccc1SC(=CP(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H27NP2S/c33-30-23-13-14-24-31(30)36-32(35(28-19-9-3-10-20-28)29-21-11-4-12-22-29)25-34(26-15-5-1-6-16-26)27-17-7-2-8-18-27/h1-25H,33H2
InChIKeyBJVVNYONCNPOMX-UHFFFAOYSA-N
XLogP7.43
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.59
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[1,2-bis(diphenylphosphanyl)ethenylsulfanyl]aniline?
The IUPAC name of 2-[1,2-bis(diphenylphosphanyl)ethenylsulfanyl]aniline (CID 71369008) is 2-[1,2-bis(diphenylphosphanyl)ethenylsulfanyl]aniline.
What is the SMILES notation for 2-[1,2-bis(diphenylphosphanyl)ethenylsulfanyl]aniline?
The canonical SMILES for 2-[1,2-bis(diphenylphosphanyl)ethenylsulfanyl]aniline is Nc1ccccc1SC(=CP(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[1,2-bis(diphenylphosphanyl)ethenylsulfanyl]aniline?
The InChIKey is BJVVNYONCNPOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27NP2S/c33-30-23-13-14-24-31(30)36-32(35(28-19-9-3-10-20-28)29-21-11-4-12-22-29)25-34(26-15-5-1-6-16-26)27-17-7-2-8-18-27/h1-25H,33H2.
What are the key properties of 2-[1,2-bis(diphenylphosphanyl)ethenylsulfanyl]aniline?
2-[1,2-bis(diphenylphosphanyl)ethenylsulfanyl]aniline has a molecular weight of 519.59 g/mol, XLogP of 7.43, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,2-bis(diphenylphosphanyl)ethenylsulfanyl]aniline is sourced from PubChem (CID 71369008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).