4-[4-diphenoxyphosphoryl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-N,N-diphenylaniline

C52H39N2O3PS — CID 59155891

IUPAC4-[4-diphenoxyphosphoryl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-N,N-diphenylaniline
SMILESO=P(Oc1ccccc1)(Oc1ccccc1)c1cc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)sc1-c1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C52H39N2O3PS/c55-58(56-48-27-15-5-16-28-48,57-49-29-17-6-18-30-49)50-39-51(40-31-35-46(36-32-40)53(42-19-7-1-8-20-42)43-21-9-2-10-22-43)59-52(50)41-33-37-47(38-34-41)54(44-23-11-3-12-24-44)45-25-13-4-14-26-45/h1-39H
InChIKeyJEXDLTWCTAEORO-UHFFFAOYSA-N
MW802.94 g/mol
LogP15.00
Rot. Bonds13

About 4-[4-diphenoxyphosphoryl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-N,N-diphenylaniline

4-[4-diphenoxyphosphoryl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-N,N-diphenylaniline (PubChem CID 59155891) has the molecular formula C52H39N2O3PS and a molecular weight of 802.94 g/mol. Its IUPAC name is 4-[4-diphenoxyphosphoryl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[4-diphenoxyphosphoryl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-N,N-diphenylaniline
PubChem CID59155891
Molecular FormulaC52H39N2O3PS
Molecular Weight802.94 g/mol
Exact Mass802.24
IUPAC Name4-[4-diphenoxyphosphoryl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-N,N-diphenylaniline
SMILESO=P(Oc1ccccc1)(Oc1ccccc1)c1cc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)sc1-c1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C52H39N2O3PS/c55-58(56-48-27-15-5-16-28-48,57-49-29-17-6-18-30-49)50-39-51(40-31-35-46(36-32-40)53(42-19-7-1-8-20-42)43-21-9-2-10-22-43)59-52(50)41-33-37-47(38-34-41)54(44-23-11-3-12-24-44)45-25-13-4-14-26-45/h1-39H
InChIKeyJEXDLTWCTAEORO-UHFFFAOYSA-N
XLogP15.00
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.94
LogP ≤ 515.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-diphenoxyphosphoryl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-N,N-diphenylaniline?
The IUPAC name of 4-[4-diphenoxyphosphoryl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-N,N-diphenylaniline (CID 59155891) is 4-[4-diphenoxyphosphoryl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[4-diphenoxyphosphoryl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-N,N-diphenylaniline?
The canonical SMILES for 4-[4-diphenoxyphosphoryl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-N,N-diphenylaniline is O=P(Oc1ccccc1)(Oc1ccccc1)c1cc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)sc1-c1ccc(N(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-[4-diphenoxyphosphoryl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-N,N-diphenylaniline?
The InChIKey is JEXDLTWCTAEORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H39N2O3PS/c55-58(56-48-27-15-5-16-28-48,57-49-29-17-6-18-30-49)50-39-51(40-31-35-46(36-32-40)53(42-19-7-1-8-20-42)43-21-9-2-10-22-43)59-52(50)41-33-37-47(38-34-41)54(44-23-11-3-12-24-44)45-25-13-4-14-26-45/h1-39H.
What are the key properties of 4-[4-diphenoxyphosphoryl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-N,N-diphenylaniline?
4-[4-diphenoxyphosphoryl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-N,N-diphenylaniline has a molecular weight of 802.94 g/mol, XLogP of 15.00, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-diphenoxyphosphoryl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-N,N-diphenylaniline is sourced from PubChem (CID 59155891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).