5-diphenylphosphoryl-4-iodo-2,2-dimethyl-7-phenoxy-1,3-benzodioxole;bis(5-diphenylphosphoryl-4-iodo-2,2,7-trimethyl-1,3-benzodioxole)

C71H62I3O10P3 — CID 90859361

IUPAC5-diphenylphosphoryl-4-iodo-2,2-dimethyl-7-phenoxy-1,3-benzodioxole;bis(5-diphenylphosphoryl-4-iodo-2,2,7-trimethyl-1,3-benzodioxole)
SMILESCC1(C)Oc2c(Oc3ccccc3)cc(P(=O)(c3ccccc3)c3ccccc3)c(I)c2O1.Cc1cc(P(=O)(c2ccccc2)c2ccccc2)c(I)c2c1OC(C)(C)O2.Cc1cc(P(=O)(c2ccccc2)c2ccccc2)c(I)c2c1OC(C)(C)O2
InChIInChI=1S/C27H22IO4P.2C22H20IO3P/c1-27(2)31-25-22(30-19-12-6-3-7-13-19)18-23(24(28)26(25)32-27)33(29,20-14-8-4-9-15-20)21-16-10-5-11-17-21;2*1-15-14-18(19(23)21-20(15)25-22(2,3)26-21)27(24,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h3-18H,1-2H3;2*4-14H,1-3H3
InChIKeyKZLDYHKAHJRRIP-UHFFFAOYSA-N
MW1548.90 g/mol
LogP15.72
Rot. Bonds11

About 5-diphenylphosphoryl-4-iodo-2,2-dimethyl-7-phenoxy-1,3-benzodioxole;bis(5-diphenylphosphoryl-4-iodo-2,2,7-trimethyl-1,3-benzodioxole)

5-diphenylphosphoryl-4-iodo-2,2-dimethyl-7-phenoxy-1,3-benzodioxole;bis(5-diphenylphosphoryl-4-iodo-2,2,7-trimethyl-1,3-benzodioxole) (PubChem CID 90859361) has the molecular formula C71H62I3O10P3 and a molecular weight of 1548.90 g/mol. Its IUPAC name is 5-diphenylphosphoryl-4-iodo-2,2-dimethyl-7-phenoxy-1,3-benzodioxole;bis(5-diphenylphosphoryl-4-iodo-2,2,7-trimethyl-1,3-benzodioxole).

Molecular Properties

Compound Name5-diphenylphosphoryl-4-iodo-2,2-dimethyl-7-phenoxy-1,3-benzodioxole;bis(5-diphenylphosphoryl-4-iodo-2,2,7-trimethyl-1,3-benzodioxole)
PubChem CID90859361
Molecular FormulaC71H62I3O10P3
Molecular Weight1548.90 g/mol
Exact Mass1548.07
IUPAC Name5-diphenylphosphoryl-4-iodo-2,2-dimethyl-7-phenoxy-1,3-benzodioxole;bis(5-diphenylphosphoryl-4-iodo-2,2,7-trimethyl-1,3-benzodioxole)
SMILESCC1(C)Oc2c(Oc3ccccc3)cc(P(=O)(c3ccccc3)c3ccccc3)c(I)c2O1.Cc1cc(P(=O)(c2ccccc2)c2ccccc2)c(I)c2c1OC(C)(C)O2.Cc1cc(P(=O)(c2ccccc2)c2ccccc2)c(I)c2c1OC(C)(C)O2
InChIInChI=1S/C27H22IO4P.2C22H20IO3P/c1-27(2)31-25-22(30-19-12-6-3-7-13-19)18-23(24(28)26(25)32-27)33(29,20-14-8-4-9-15-20)21-16-10-5-11-17-21;2*1-15-14-18(19(23)21-20(15)25-22(2,3)26-21)27(24,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h3-18H,1-2H3;2*4-14H,1-3H3
InChIKeyKZLDYHKAHJRRIP-UHFFFAOYSA-N
XLogP15.72
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001548.90
LogP ≤ 515.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-diphenylphosphoryl-4-iodo-2,2-dimethyl-7-phenoxy-1,3-benzodioxole;bis(5-diphenylphosphoryl-4-iodo-2,2,7-trimethyl-1,3-benzodioxole)?
The IUPAC name of 5-diphenylphosphoryl-4-iodo-2,2-dimethyl-7-phenoxy-1,3-benzodioxole;bis(5-diphenylphosphoryl-4-iodo-2,2,7-trimethyl-1,3-benzodioxole) (CID 90859361) is 5-diphenylphosphoryl-4-iodo-2,2-dimethyl-7-phenoxy-1,3-benzodioxole;bis(5-diphenylphosphoryl-4-iodo-2,2,7-trimethyl-1,3-benzodioxole).
What is the SMILES notation for 5-diphenylphosphoryl-4-iodo-2,2-dimethyl-7-phenoxy-1,3-benzodioxole;bis(5-diphenylphosphoryl-4-iodo-2,2,7-trimethyl-1,3-benzodioxole)?
The canonical SMILES for 5-diphenylphosphoryl-4-iodo-2,2-dimethyl-7-phenoxy-1,3-benzodioxole;bis(5-diphenylphosphoryl-4-iodo-2,2,7-trimethyl-1,3-benzodioxole) is CC1(C)Oc2c(Oc3ccccc3)cc(P(=O)(c3ccccc3)c3ccccc3)c(I)c2O1.Cc1cc(P(=O)(c2ccccc2)c2ccccc2)c(I)c2c1OC(C)(C)O2.Cc1cc(P(=O)(c2ccccc2)c2ccccc2)c(I)c2c1OC(C)(C)O2.
What is the InChIKey of 5-diphenylphosphoryl-4-iodo-2,2-dimethyl-7-phenoxy-1,3-benzodioxole;bis(5-diphenylphosphoryl-4-iodo-2,2,7-trimethyl-1,3-benzodioxole)?
The InChIKey is KZLDYHKAHJRRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22IO4P.2C22H20IO3P/c1-27(2)31-25-22(30-19-12-6-3-7-13-19)18-23(24(28)26(25)32-27)33(29,20-14-8-4-9-15-20)21-16-10-5-11-17-21;2*1-15-14-18(19(23)21-20(15)25-22(2,3)26-21)27(24,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h3-18H,1-2H3;2*4-14H,1-3H3.
What are the key properties of 5-diphenylphosphoryl-4-iodo-2,2-dimethyl-7-phenoxy-1,3-benzodioxole;bis(5-diphenylphosphoryl-4-iodo-2,2,7-trimethyl-1,3-benzodioxole)?
5-diphenylphosphoryl-4-iodo-2,2-dimethyl-7-phenoxy-1,3-benzodioxole;bis(5-diphenylphosphoryl-4-iodo-2,2,7-trimethyl-1,3-benzodioxole) has a molecular weight of 1548.90 g/mol, XLogP of 15.72, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-diphenylphosphoryl-4-iodo-2,2-dimethyl-7-phenoxy-1,3-benzodioxole;bis(5-diphenylphosphoryl-4-iodo-2,2,7-trimethyl-1,3-benzodioxole) is sourced from PubChem (CID 90859361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).