[2,4-ditert-butyl-6-(3,5-ditert-butyl-2-quinolin-6-yloxyphosphanyloxyphenyl)phenoxy]-quinolin-6-yloxyphosphane

C46H54N2O4P2 — CID 21130863

IUPAC[2,4-ditert-butyl-6-(3,5-ditert-butyl-2-quinolin-6-yloxyphosphanyloxyphenyl)phenoxy]-quinolin-6-yloxyphosphane
SMILESCC(C)(C)c1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2OPOc2ccc3ncccc3c2)c(OPOc2ccc3ncccc3c2)c(C(C)(C)C)c1
InChIInChI=1S/C46H54N2O4P2/c1-43(2,3)31-25-35(41(37(27-31)45(7,8)9)51-53-49-33-17-19-39-29(23-33)15-13-21-47-39)36-26-32(44(4,5)6)28-38(46(10,11)12)42(36)52-54-50-34-18-20-40-30(24-34)16-14-22-48-40/h13-28,53-54H,1-12H3
InChIKeyZDGBOFGTQKBDRB-UHFFFAOYSA-N
MW760.90 g/mol
LogP13.57
Rot. Bonds9

About [2,4-ditert-butyl-6-(3,5-ditert-butyl-2-quinolin-6-yloxyphosphanyloxyphenyl)phenoxy]-quinolin-6-yloxyphosphane

[2,4-ditert-butyl-6-(3,5-ditert-butyl-2-quinolin-6-yloxyphosphanyloxyphenyl)phenoxy]-quinolin-6-yloxyphosphane (PubChem CID 21130863) has the molecular formula C46H54N2O4P2 and a molecular weight of 760.90 g/mol. Its IUPAC name is [2,4-ditert-butyl-6-(3,5-ditert-butyl-2-quinolin-6-yloxyphosphanyloxyphenyl)phenoxy]-quinolin-6-yloxyphosphane.

Molecular Properties

Compound Name[2,4-ditert-butyl-6-(3,5-ditert-butyl-2-quinolin-6-yloxyphosphanyloxyphenyl)phenoxy]-quinolin-6-yloxyphosphane
PubChem CID21130863
Molecular FormulaC46H54N2O4P2
Molecular Weight760.90 g/mol
Exact Mass760.36
IUPAC Name[2,4-ditert-butyl-6-(3,5-ditert-butyl-2-quinolin-6-yloxyphosphanyloxyphenyl)phenoxy]-quinolin-6-yloxyphosphane
SMILESCC(C)(C)c1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2OPOc2ccc3ncccc3c2)c(OPOc2ccc3ncccc3c2)c(C(C)(C)C)c1
InChIInChI=1S/C46H54N2O4P2/c1-43(2,3)31-25-35(41(37(27-31)45(7,8)9)51-53-49-33-17-19-39-29(23-33)15-13-21-47-39)36-26-32(44(4,5)6)28-38(46(10,11)12)42(36)52-54-50-34-18-20-40-30(24-34)16-14-22-48-40/h13-28,53-54H,1-12H3
InChIKeyZDGBOFGTQKBDRB-UHFFFAOYSA-N
XLogP13.57
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.90
LogP ≤ 513.57
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 [2,4-ditert-butyl-6-(3,5-ditert-butyl-2-quinolin-6-yloxyphosphanyloxyphenyl)phenoxy]-quinolin-6-yloxyphosphane?
The IUPAC name of [2,4-ditert-butyl-6-(3,5-ditert-butyl-2-quinolin-6-yloxyphosphanyloxyphenyl)phenoxy]-quinolin-6-yloxyphosphane (CID 21130863) is [2,4-ditert-butyl-6-(3,5-ditert-butyl-2-quinolin-6-yloxyphosphanyloxyphenyl)phenoxy]-quinolin-6-yloxyphosphane.
What is the SMILES notation for [2,4-ditert-butyl-6-(3,5-ditert-butyl-2-quinolin-6-yloxyphosphanyloxyphenyl)phenoxy]-quinolin-6-yloxyphosphane?
The canonical SMILES for [2,4-ditert-butyl-6-(3,5-ditert-butyl-2-quinolin-6-yloxyphosphanyloxyphenyl)phenoxy]-quinolin-6-yloxyphosphane is CC(C)(C)c1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2OPOc2ccc3ncccc3c2)c(OPOc2ccc3ncccc3c2)c(C(C)(C)C)c1.
What is the InChIKey of [2,4-ditert-butyl-6-(3,5-ditert-butyl-2-quinolin-6-yloxyphosphanyloxyphenyl)phenoxy]-quinolin-6-yloxyphosphane?
The InChIKey is ZDGBOFGTQKBDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H54N2O4P2/c1-43(2,3)31-25-35(41(37(27-31)45(7,8)9)51-53-49-33-17-19-39-29(23-33)15-13-21-47-39)36-26-32(44(4,5)6)28-38(46(10,11)12)42(36)52-54-50-34-18-20-40-30(24-34)16-14-22-48-40/h13-28,53-54H,1-12H3.
What are the key properties of [2,4-ditert-butyl-6-(3,5-ditert-butyl-2-quinolin-6-yloxyphosphanyloxyphenyl)phenoxy]-quinolin-6-yloxyphosphane?
[2,4-ditert-butyl-6-(3,5-ditert-butyl-2-quinolin-6-yloxyphosphanyloxyphenyl)phenoxy]-quinolin-6-yloxyphosphane has a molecular weight of 760.90 g/mol, XLogP of 13.57, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-ditert-butyl-6-(3,5-ditert-butyl-2-quinolin-6-yloxyphosphanyloxyphenyl)phenoxy]-quinolin-6-yloxyphosphane is sourced from PubChem (CID 21130863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).