2-diphenylphosphoryl-3-(2-diphenylphosphoryl-4,6-dimethyl-1-benzothiophen-3-yl)-4,6-dimethyl-1-benzothiophene

C44H36O2P2S2 — CID 15247100

IUPAC2-diphenylphosphoryl-3-(2-diphenylphosphoryl-4,6-dimethyl-1-benzothiophen-3-yl)-4,6-dimethyl-1-benzothiophene
SMILESCc1cc(C)c2c(-c3c(P(=O)(c4ccccc4)c4ccccc4)sc4cc(C)cc(C)c34)c(P(=O)(c3ccccc3)c3ccccc3)sc2c1
InChIInChI=1S/C44H36O2P2S2/c1-29-25-31(3)39-37(27-29)49-43(47(45,33-17-9-5-10-18-33)34-19-11-6-12-20-34)41(39)42-40-32(4)26-30(2)28-38(40)50-44(42)48(46,35-21-13-7-14-22-35)36-23-15-8-16-24-36/h5-28H,1-4H3
InChIKeyHPYBSEKQPYDKNM-UHFFFAOYSA-N
MW722.85 g/mol
LogP10.30
Rot. Bonds7

About 2-diphenylphosphoryl-3-(2-diphenylphosphoryl-4,6-dimethyl-1-benzothiophen-3-yl)-4,6-dimethyl-1-benzothiophene

2-diphenylphosphoryl-3-(2-diphenylphosphoryl-4,6-dimethyl-1-benzothiophen-3-yl)-4,6-dimethyl-1-benzothiophene (PubChem CID 15247100) has the molecular formula C44H36O2P2S2 and a molecular weight of 722.85 g/mol. Its IUPAC name is 2-diphenylphosphoryl-3-(2-diphenylphosphoryl-4,6-dimethyl-1-benzothiophen-3-yl)-4,6-dimethyl-1-benzothiophene.

Molecular Properties

Compound Name2-diphenylphosphoryl-3-(2-diphenylphosphoryl-4,6-dimethyl-1-benzothiophen-3-yl)-4,6-dimethyl-1-benzothiophene
PubChem CID15247100
Molecular FormulaC44H36O2P2S2
Molecular Weight722.85 g/mol
Exact Mass722.16
IUPAC Name2-diphenylphosphoryl-3-(2-diphenylphosphoryl-4,6-dimethyl-1-benzothiophen-3-yl)-4,6-dimethyl-1-benzothiophene
SMILESCc1cc(C)c2c(-c3c(P(=O)(c4ccccc4)c4ccccc4)sc4cc(C)cc(C)c34)c(P(=O)(c3ccccc3)c3ccccc3)sc2c1
InChIInChI=1S/C44H36O2P2S2/c1-29-25-31(3)39-37(27-29)49-43(47(45,33-17-9-5-10-18-33)34-19-11-6-12-20-34)41(39)42-40-32(4)26-30(2)28-38(40)50-44(42)48(46,35-21-13-7-14-22-35)36-23-15-8-16-24-36/h5-28H,1-4H3
InChIKeyHPYBSEKQPYDKNM-UHFFFAOYSA-N
XLogP10.30
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.85
LogP ≤ 510.30
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-4,6-dimethyl-1-benzothiophen-3-yl)-4,6-dimethyl-1-benzothiophene?
The IUPAC name of 2-diphenylphosphoryl-3-(2-diphenylphosphoryl-4,6-dimethyl-1-benzothiophen-3-yl)-4,6-dimethyl-1-benzothiophene (CID 15247100) is 2-diphenylphosphoryl-3-(2-diphenylphosphoryl-4,6-dimethyl-1-benzothiophen-3-yl)-4,6-dimethyl-1-benzothiophene.
What is the SMILES notation for 2-diphenylphosphoryl-3-(2-diphenylphosphoryl-4,6-dimethyl-1-benzothiophen-3-yl)-4,6-dimethyl-1-benzothiophene?
The canonical SMILES for 2-diphenylphosphoryl-3-(2-diphenylphosphoryl-4,6-dimethyl-1-benzothiophen-3-yl)-4,6-dimethyl-1-benzothiophene is Cc1cc(C)c2c(-c3c(P(=O)(c4ccccc4)c4ccccc4)sc4cc(C)cc(C)c34)c(P(=O)(c3ccccc3)c3ccccc3)sc2c1.
What is the InChIKey of 2-diphenylphosphoryl-3-(2-diphenylphosphoryl-4,6-dimethyl-1-benzothiophen-3-yl)-4,6-dimethyl-1-benzothiophene?
The InChIKey is HPYBSEKQPYDKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36O2P2S2/c1-29-25-31(3)39-37(27-29)49-43(47(45,33-17-9-5-10-18-33)34-19-11-6-12-20-34)41(39)42-40-32(4)26-30(2)28-38(40)50-44(42)48(46,35-21-13-7-14-22-35)36-23-15-8-16-24-36/h5-28H,1-4H3.
What are the key properties of 2-diphenylphosphoryl-3-(2-diphenylphosphoryl-4,6-dimethyl-1-benzothiophen-3-yl)-4,6-dimethyl-1-benzothiophene?
2-diphenylphosphoryl-3-(2-diphenylphosphoryl-4,6-dimethyl-1-benzothiophen-3-yl)-4,6-dimethyl-1-benzothiophene has a molecular weight of 722.85 g/mol, XLogP of 10.30, 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-4,6-dimethyl-1-benzothiophen-3-yl)-4,6-dimethyl-1-benzothiophene is sourced from PubChem (CID 15247100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).