tris(N-phenylaniline);trihydroxy(sulfanylidene)-λ5-phosphane

C36H36N3O3PS — CID 175486042

IUPACtris(N-phenylaniline);trihydroxy(sulfanylidene)-λ5-phosphane
SMILESOP(O)(O)=S.c1ccc(Nc2ccccc2)cc1.c1ccc(Nc2ccccc2)cc1.c1ccc(Nc2ccccc2)cc1
InChIInChI=1S/3C12H11N.H3O3PS/c3*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-4(2,3)5/h3*1-10,13H;(H3,1,2,3,5)
InChIKeyDFLMXOXIPUIQPC-UHFFFAOYSA-N
MW621.74 g/mol
LogP9.48
Rot. Bonds6

About tris(N-phenylaniline);trihydroxy(sulfanylidene)-λ5-phosphane

tris(N-phenylaniline);trihydroxy(sulfanylidene)-λ5-phosphane (PubChem CID 175486042) has the molecular formula C36H36N3O3PS and a molecular weight of 621.74 g/mol. Its IUPAC name is tris(N-phenylaniline);trihydroxy(sulfanylidene)-λ5-phosphane.

Molecular Properties

Compound Nametris(N-phenylaniline);trihydroxy(sulfanylidene)-λ5-phosphane
PubChem CID175486042
Molecular FormulaC36H36N3O3PS
Molecular Weight621.74 g/mol
Exact Mass621.22
IUPAC Nametris(N-phenylaniline);trihydroxy(sulfanylidene)-λ5-phosphane
SMILESOP(O)(O)=S.c1ccc(Nc2ccccc2)cc1.c1ccc(Nc2ccccc2)cc1.c1ccc(Nc2ccccc2)cc1
InChIInChI=1S/3C12H11N.H3O3PS/c3*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-4(2,3)5/h3*1-10,13H;(H3,1,2,3,5)
InChIKeyDFLMXOXIPUIQPC-UHFFFAOYSA-N
XLogP9.48
TPSA96.78 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500621.74
LogP ≤ 59.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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1,1-difluoroethene;N-phenylaniline
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bis(N-phenylaniline);1,2,2-triphenylethenylbenzene
CID 159300087
dihydroxy(oxo)phosphanium;N-phenylaniline
CID 174642571
CID 175904297
CID 175904297
diphenyl hydrogen phosphate;N-phenylaniline
CID 172852100
N-dihydroxyphosphinothioylsulfanylaniline
CID 87724257
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CID 3008553

Frequently Asked Questions

What is the IUPAC name of tris(N-phenylaniline);trihydroxy(sulfanylidene)-λ5-phosphane?
The IUPAC name of tris(N-phenylaniline);trihydroxy(sulfanylidene)-λ5-phosphane (CID 175486042) is tris(N-phenylaniline);trihydroxy(sulfanylidene)-λ5-phosphane.
What is the SMILES notation for tris(N-phenylaniline);trihydroxy(sulfanylidene)-λ5-phosphane?
The canonical SMILES for tris(N-phenylaniline);trihydroxy(sulfanylidene)-λ5-phosphane is OP(O)(O)=S.c1ccc(Nc2ccccc2)cc1.c1ccc(Nc2ccccc2)cc1.c1ccc(Nc2ccccc2)cc1.
What is the InChIKey of tris(N-phenylaniline);trihydroxy(sulfanylidene)-λ5-phosphane?
The InChIKey is DFLMXOXIPUIQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/3C12H11N.H3O3PS/c3*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-4(2,3)5/h3*1-10,13H;(H3,1,2,3,5).
What are the key properties of tris(N-phenylaniline);trihydroxy(sulfanylidene)-λ5-phosphane?
tris(N-phenylaniline);trihydroxy(sulfanylidene)-λ5-phosphane has a molecular weight of 621.74 g/mol, XLogP of 9.48, 6 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(N-phenylaniline);trihydroxy(sulfanylidene)-λ5-phosphane is sourced from PubChem (CID 175486042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).