[4,6-ditert-butyl-2-(3,5-ditert-butyl-2-methyl-6-quinolin-8-yloxyphosphanyloxyphenyl)-3-methylphenoxy]-quinolin-8-yloxyphosphane

C48H58N2O4P2 — CID 20688094

IUPAC[4,6-ditert-butyl-2-(3,5-ditert-butyl-2-methyl-6-quinolin-8-yloxyphosphanyloxyphenyl)-3-methylphenoxy]-quinolin-8-yloxyphosphane
SMILESCc1c(C(C)(C)C)cc(C(C)(C)C)c(OPOc2cccc3cccnc23)c1-c1c(C)c(C(C)(C)C)cc(C(C)(C)C)c1OPOc1cccc2cccnc12
InChIInChI=1S/C48H58N2O4P2/c1-29-33(45(3,4)5)27-35(47(9,10)11)43(53-55-51-37-23-15-19-31-21-17-25-49-41(31)37)39(29)40-30(2)34(46(6,7)8)28-36(48(12,13)14)44(40)54-56-52-38-24-16-20-32-22-18-26-50-42(32)38/h15-28,55-56H,1-14H3
InChIKeyBGOLLJVZDFABEY-UHFFFAOYSA-N
MW788.95 g/mol
LogP14.19
Rot. Bonds9

About [4,6-ditert-butyl-2-(3,5-ditert-butyl-2-methyl-6-quinolin-8-yloxyphosphanyloxyphenyl)-3-methylphenoxy]-quinolin-8-yloxyphosphane

[4,6-ditert-butyl-2-(3,5-ditert-butyl-2-methyl-6-quinolin-8-yloxyphosphanyloxyphenyl)-3-methylphenoxy]-quinolin-8-yloxyphosphane (PubChem CID 20688094) has the molecular formula C48H58N2O4P2 and a molecular weight of 788.95 g/mol. Its IUPAC name is [4,6-ditert-butyl-2-(3,5-ditert-butyl-2-methyl-6-quinolin-8-yloxyphosphanyloxyphenyl)-3-methylphenoxy]-quinolin-8-yloxyphosphane.

Molecular Properties

Compound Name[4,6-ditert-butyl-2-(3,5-ditert-butyl-2-methyl-6-quinolin-8-yloxyphosphanyloxyphenyl)-3-methylphenoxy]-quinolin-8-yloxyphosphane
PubChem CID20688094
Molecular FormulaC48H58N2O4P2
Molecular Weight788.95 g/mol
Exact Mass788.39
IUPAC Name[4,6-ditert-butyl-2-(3,5-ditert-butyl-2-methyl-6-quinolin-8-yloxyphosphanyloxyphenyl)-3-methylphenoxy]-quinolin-8-yloxyphosphane
SMILESCc1c(C(C)(C)C)cc(C(C)(C)C)c(OPOc2cccc3cccnc23)c1-c1c(C)c(C(C)(C)C)cc(C(C)(C)C)c1OPOc1cccc2cccnc12
InChIInChI=1S/C48H58N2O4P2/c1-29-33(45(3,4)5)27-35(47(9,10)11)43(53-55-51-37-23-15-19-31-21-17-25-49-41(31)37)39(29)40-30(2)34(46(6,7)8)28-36(48(12,13)14)44(40)54-56-52-38-24-16-20-32-22-18-26-50-42(32)38/h15-28,55-56H,1-14H3
InChIKeyBGOLLJVZDFABEY-UHFFFAOYSA-N
XLogP14.19
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.95
LogP ≤ 514.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 119117
CID 119117
CID 9806063
CID 9806063
CID 3034762
CID 3034762
CID 25268549
CID 25268549
CID 16686135
CID 16686135
CID 25268547
CID 25268547
CID 25268908
CID 25268908
CID 16683146
CID 16683146
CID 103632
CID 103632
CID 16683147
CID 16683147
CID 16683148
CID 16683148
CID 16683149
CID 16683149

Frequently Asked Questions

What is the IUPAC name of [4,6-ditert-butyl-2-(3,5-ditert-butyl-2-methyl-6-quinolin-8-yloxyphosphanyloxyphenyl)-3-methylphenoxy]-quinolin-8-yloxyphosphane?
The IUPAC name of [4,6-ditert-butyl-2-(3,5-ditert-butyl-2-methyl-6-quinolin-8-yloxyphosphanyloxyphenyl)-3-methylphenoxy]-quinolin-8-yloxyphosphane (CID 20688094) is [4,6-ditert-butyl-2-(3,5-ditert-butyl-2-methyl-6-quinolin-8-yloxyphosphanyloxyphenyl)-3-methylphenoxy]-quinolin-8-yloxyphosphane.
What is the SMILES notation for [4,6-ditert-butyl-2-(3,5-ditert-butyl-2-methyl-6-quinolin-8-yloxyphosphanyloxyphenyl)-3-methylphenoxy]-quinolin-8-yloxyphosphane?
The canonical SMILES for [4,6-ditert-butyl-2-(3,5-ditert-butyl-2-methyl-6-quinolin-8-yloxyphosphanyloxyphenyl)-3-methylphenoxy]-quinolin-8-yloxyphosphane is Cc1c(C(C)(C)C)cc(C(C)(C)C)c(OPOc2cccc3cccnc23)c1-c1c(C)c(C(C)(C)C)cc(C(C)(C)C)c1OPOc1cccc2cccnc12.
What is the InChIKey of [4,6-ditert-butyl-2-(3,5-ditert-butyl-2-methyl-6-quinolin-8-yloxyphosphanyloxyphenyl)-3-methylphenoxy]-quinolin-8-yloxyphosphane?
The InChIKey is BGOLLJVZDFABEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H58N2O4P2/c1-29-33(45(3,4)5)27-35(47(9,10)11)43(53-55-51-37-23-15-19-31-21-17-25-49-41(31)37)39(29)40-30(2)34(46(6,7)8)28-36(48(12,13)14)44(40)54-56-52-38-24-16-20-32-22-18-26-50-42(32)38/h15-28,55-56H,1-14H3.
What are the key properties of [4,6-ditert-butyl-2-(3,5-ditert-butyl-2-methyl-6-quinolin-8-yloxyphosphanyloxyphenyl)-3-methylphenoxy]-quinolin-8-yloxyphosphane?
[4,6-ditert-butyl-2-(3,5-ditert-butyl-2-methyl-6-quinolin-8-yloxyphosphanyloxyphenyl)-3-methylphenoxy]-quinolin-8-yloxyphosphane has a molecular weight of 788.95 g/mol, XLogP of 14.19, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4,6-ditert-butyl-2-(3,5-ditert-butyl-2-methyl-6-quinolin-8-yloxyphosphanyloxyphenyl)-3-methylphenoxy]-quinolin-8-yloxyphosphane is sourced from PubChem (CID 20688094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).