2-diphenylphosphoryl-3-(2-diphenylphosphoryl-1-benzothiophen-3-yl)-1-benzothiophene

C40H28O2P2S2 — CID 10556356

IUPAC2-diphenylphosphoryl-3-(2-diphenylphosphoryl-1-benzothiophen-3-yl)-1-benzothiophene
SMILESO=P(c1ccccc1)(c1ccccc1)c1sc2ccccc2c1-c1c(P(=O)(c2ccccc2)c2ccccc2)sc2ccccc12
InChIInChI=1S/C40H28O2P2S2/c41-43(29-17-5-1-6-18-29,30-19-7-2-8-20-30)39-37(33-25-13-15-27-35(33)45-39)38-34-26-14-16-28-36(34)46-40(38)44(42,31-21-9-3-10-22-31)32-23-11-4-12-24-32/h1-28H
InChIKeyJKENSJBSFFAUCP-UHFFFAOYSA-N
MW666.74 g/mol
LogP9.06
Rot. Bonds7

About 2-diphenylphosphoryl-3-(2-diphenylphosphoryl-1-benzothiophen-3-yl)-1-benzothiophene

2-diphenylphosphoryl-3-(2-diphenylphosphoryl-1-benzothiophen-3-yl)-1-benzothiophene (PubChem CID 10556356) has the molecular formula C40H28O2P2S2 and a molecular weight of 666.74 g/mol. Its IUPAC name is 2-diphenylphosphoryl-3-(2-diphenylphosphoryl-1-benzothiophen-3-yl)-1-benzothiophene.

Molecular Properties

Compound Name2-diphenylphosphoryl-3-(2-diphenylphosphoryl-1-benzothiophen-3-yl)-1-benzothiophene
PubChem CID10556356
Molecular FormulaC40H28O2P2S2
Molecular Weight666.74 g/mol
Exact Mass666.10
IUPAC Name2-diphenylphosphoryl-3-(2-diphenylphosphoryl-1-benzothiophen-3-yl)-1-benzothiophene
SMILESO=P(c1ccccc1)(c1ccccc1)c1sc2ccccc2c1-c1c(P(=O)(c2ccccc2)c2ccccc2)sc2ccccc12
InChIInChI=1S/C40H28O2P2S2/c41-43(29-17-5-1-6-18-29,30-19-7-2-8-20-30)39-37(33-25-13-15-27-35(33)45-39)38-34-26-14-16-28-36(34)46-40(38)44(42,31-21-9-3-10-22-31)32-23-11-4-12-24-32/h1-28H
InChIKeyJKENSJBSFFAUCP-UHFFFAOYSA-N
XLogP9.06
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.74
LogP ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-diphenylphosphoryl-3-(2-diphenylphosphoryl-1-benzothiophen-3-yl)-1-benzothiophene?
The IUPAC name of 2-diphenylphosphoryl-3-(2-diphenylphosphoryl-1-benzothiophen-3-yl)-1-benzothiophene (CID 10556356) is 2-diphenylphosphoryl-3-(2-diphenylphosphoryl-1-benzothiophen-3-yl)-1-benzothiophene.
What is the SMILES notation for 2-diphenylphosphoryl-3-(2-diphenylphosphoryl-1-benzothiophen-3-yl)-1-benzothiophene?
The canonical SMILES for 2-diphenylphosphoryl-3-(2-diphenylphosphoryl-1-benzothiophen-3-yl)-1-benzothiophene is O=P(c1ccccc1)(c1ccccc1)c1sc2ccccc2c1-c1c(P(=O)(c2ccccc2)c2ccccc2)sc2ccccc12.
What is the InChIKey of 2-diphenylphosphoryl-3-(2-diphenylphosphoryl-1-benzothiophen-3-yl)-1-benzothiophene?
The InChIKey is JKENSJBSFFAUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28O2P2S2/c41-43(29-17-5-1-6-18-29,30-19-7-2-8-20-30)39-37(33-25-13-15-27-35(33)45-39)38-34-26-14-16-28-36(34)46-40(38)44(42,31-21-9-3-10-22-31)32-23-11-4-12-24-32/h1-28H.
What are the key properties of 2-diphenylphosphoryl-3-(2-diphenylphosphoryl-1-benzothiophen-3-yl)-1-benzothiophene?
2-diphenylphosphoryl-3-(2-diphenylphosphoryl-1-benzothiophen-3-yl)-1-benzothiophene has a molecular weight of 666.74 g/mol, XLogP of 9.06, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diphenylphosphoryl-3-(2-diphenylphosphoryl-1-benzothiophen-3-yl)-1-benzothiophene is sourced from PubChem (CID 10556356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).