5-tert-butyl-1-[(2R,4R)-4-(5-tert-butyl-3-diphenylphosphoryl-2-iodophenoxy)pentan-2-yl]oxy-3-diphenylphosphoryl-2-iodobenzene

C49H52I2O4P2 — CID 102280356

IUPAC5-tert-butyl-1-[(2R,4R)-4-(5-tert-butyl-3-diphenylphosphoryl-2-iodophenoxy)pentan-2-yl]oxy-3-diphenylphosphoryl-2-iodobenzene
SMILESC[C@H](C[C@@H](C)Oc1cc(C(C)(C)C)cc(P(=O)(c2ccccc2)c2ccccc2)c1I)Oc1cc(C(C)(C)C)cc(P(=O)(c2ccccc2)c2ccccc2)c1I
InChIInChI=1S/C49H52I2O4P2/c1-34(54-42-30-36(48(3,4)5)32-44(46(42)50)56(52,38-21-13-9-14-22-38)39-23-15-10-16-24-39)29-35(2)55-43-31-37(49(6,7)8)33-45(47(43)51)57(53,40-25-17-11-18-26-40)41-27-19-12-20-28-41/h9-28,30-35H,29H2,1-8H3/t34-,35-/m1/s1
InChIKeyTWERPDABXXYNLU-VSJLXWSYSA-N
MW1020.71 g/mol
LogP11.39
Rot. Bonds12

About 5-tert-butyl-1-[(2R,4R)-4-(5-tert-butyl-3-diphenylphosphoryl-2-iodophenoxy)pentan-2-yl]oxy-3-diphenylphosphoryl-2-iodobenzene

5-tert-butyl-1-[(2R,4R)-4-(5-tert-butyl-3-diphenylphosphoryl-2-iodophenoxy)pentan-2-yl]oxy-3-diphenylphosphoryl-2-iodobenzene (PubChem CID 102280356) has the molecular formula C49H52I2O4P2 and a molecular weight of 1020.71 g/mol. Its IUPAC name is 5-tert-butyl-1-[(2R,4R)-4-(5-tert-butyl-3-diphenylphosphoryl-2-iodophenoxy)pentan-2-yl]oxy-3-diphenylphosphoryl-2-iodobenzene.

Molecular Properties

Compound Name5-tert-butyl-1-[(2R,4R)-4-(5-tert-butyl-3-diphenylphosphoryl-2-iodophenoxy)pentan-2-yl]oxy-3-diphenylphosphoryl-2-iodobenzene
PubChem CID102280356
Molecular FormulaC49H52I2O4P2
Molecular Weight1020.71 g/mol
Exact Mass1020.14
IUPAC Name5-tert-butyl-1-[(2R,4R)-4-(5-tert-butyl-3-diphenylphosphoryl-2-iodophenoxy)pentan-2-yl]oxy-3-diphenylphosphoryl-2-iodobenzene
SMILESC[C@H](C[C@@H](C)Oc1cc(C(C)(C)C)cc(P(=O)(c2ccccc2)c2ccccc2)c1I)Oc1cc(C(C)(C)C)cc(P(=O)(c2ccccc2)c2ccccc2)c1I
InChIInChI=1S/C49H52I2O4P2/c1-34(54-42-30-36(48(3,4)5)32-44(46(42)50)56(52,38-21-13-9-14-22-38)39-23-15-10-16-24-39)29-35(2)55-43-31-37(49(6,7)8)33-45(47(43)51)57(53,40-25-17-11-18-26-40)41-27-19-12-20-28-41/h9-28,30-35H,29H2,1-8H3/t34-,35-/m1/s1
InChIKeyTWERPDABXXYNLU-VSJLXWSYSA-N
XLogP11.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001020.71
LogP ≤ 511.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-tert-butyl-1-[(2R,4R)-4-(5-tert-butyl-3-diphenylphosphoryl-2-iodophenoxy)pentan-2-yl]oxy-3-diphenylphosphoryl-2-iodobenzene?
The IUPAC name of 5-tert-butyl-1-[(2R,4R)-4-(5-tert-butyl-3-diphenylphosphoryl-2-iodophenoxy)pentan-2-yl]oxy-3-diphenylphosphoryl-2-iodobenzene (CID 102280356) is 5-tert-butyl-1-[(2R,4R)-4-(5-tert-butyl-3-diphenylphosphoryl-2-iodophenoxy)pentan-2-yl]oxy-3-diphenylphosphoryl-2-iodobenzene.
What is the SMILES notation for 5-tert-butyl-1-[(2R,4R)-4-(5-tert-butyl-3-diphenylphosphoryl-2-iodophenoxy)pentan-2-yl]oxy-3-diphenylphosphoryl-2-iodobenzene?
The canonical SMILES for 5-tert-butyl-1-[(2R,4R)-4-(5-tert-butyl-3-diphenylphosphoryl-2-iodophenoxy)pentan-2-yl]oxy-3-diphenylphosphoryl-2-iodobenzene is C[C@H](C[C@@H](C)Oc1cc(C(C)(C)C)cc(P(=O)(c2ccccc2)c2ccccc2)c1I)Oc1cc(C(C)(C)C)cc(P(=O)(c2ccccc2)c2ccccc2)c1I.
What is the InChIKey of 5-tert-butyl-1-[(2R,4R)-4-(5-tert-butyl-3-diphenylphosphoryl-2-iodophenoxy)pentan-2-yl]oxy-3-diphenylphosphoryl-2-iodobenzene?
The InChIKey is TWERPDABXXYNLU-VSJLXWSYSA-N. The full InChI is InChI=1S/C49H52I2O4P2/c1-34(54-42-30-36(48(3,4)5)32-44(46(42)50)56(52,38-21-13-9-14-22-38)39-23-15-10-16-24-39)29-35(2)55-43-31-37(49(6,7)8)33-45(47(43)51)57(53,40-25-17-11-18-26-40)41-27-19-12-20-28-41/h9-28,30-35H,29H2,1-8H3/t34-,35-/m1/s1.
What are the key properties of 5-tert-butyl-1-[(2R,4R)-4-(5-tert-butyl-3-diphenylphosphoryl-2-iodophenoxy)pentan-2-yl]oxy-3-diphenylphosphoryl-2-iodobenzene?
5-tert-butyl-1-[(2R,4R)-4-(5-tert-butyl-3-diphenylphosphoryl-2-iodophenoxy)pentan-2-yl]oxy-3-diphenylphosphoryl-2-iodobenzene has a molecular weight of 1020.71 g/mol, XLogP of 11.39, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-[(2R,4R)-4-(5-tert-butyl-3-diphenylphosphoryl-2-iodophenoxy)pentan-2-yl]oxy-3-diphenylphosphoryl-2-iodobenzene is sourced from PubChem (CID 102280356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).