(2,4-ditert-butylphenoxy)-[1-[2-(2,4-ditert-butylphenoxy)phosphanyloxynaphthalen-1-yl]sulfanylnaphthalen-2-yl]oxyphosphane

C48H56O4P2S — CID 20688081

IUPAC(2,4-ditert-butylphenoxy)-[1-[2-(2,4-ditert-butylphenoxy)phosphanyloxynaphthalen-1-yl]sulfanylnaphthalen-2-yl]oxyphosphane
SMILESCC(C)(C)c1ccc(OPOc2ccc3ccccc3c2Sc2c(OPOc3ccc(C(C)(C)C)cc3C(C)(C)C)ccc3ccccc23)c(C(C)(C)C)c1
InChIInChI=1S/C48H56O4P2S/c1-45(2,3)33-23-27-39(37(29-33)47(7,8)9)49-53-51-41-25-21-31-17-13-15-19-35(31)43(41)55-44-36-20-16-14-18-32(36)22-26-42(44)52-54-50-40-28-24-34(46(4,5)6)30-38(40)48(10,11)12/h13-30,53-54H,1-12H3
InChIKeyVRQMQKOSZJMWAV-UHFFFAOYSA-N
MW790.99 g/mol
LogP15.27
Rot. Bonds10

About (2,4-ditert-butylphenoxy)-[1-[2-(2,4-ditert-butylphenoxy)phosphanyloxynaphthalen-1-yl]sulfanylnaphthalen-2-yl]oxyphosphane

(2,4-ditert-butylphenoxy)-[1-[2-(2,4-ditert-butylphenoxy)phosphanyloxynaphthalen-1-yl]sulfanylnaphthalen-2-yl]oxyphosphane (PubChem CID 20688081) has the molecular formula C48H56O4P2S and a molecular weight of 790.99 g/mol. Its IUPAC name is (2,4-ditert-butylphenoxy)-[1-[2-(2,4-ditert-butylphenoxy)phosphanyloxynaphthalen-1-yl]sulfanylnaphthalen-2-yl]oxyphosphane.

Molecular Properties

Compound Name(2,4-ditert-butylphenoxy)-[1-[2-(2,4-ditert-butylphenoxy)phosphanyloxynaphthalen-1-yl]sulfanylnaphthalen-2-yl]oxyphosphane
PubChem CID20688081
Molecular FormulaC48H56O4P2S
Molecular Weight790.99 g/mol
Exact Mass790.34
IUPAC Name(2,4-ditert-butylphenoxy)-[1-[2-(2,4-ditert-butylphenoxy)phosphanyloxynaphthalen-1-yl]sulfanylnaphthalen-2-yl]oxyphosphane
SMILESCC(C)(C)c1ccc(OPOc2ccc3ccccc3c2Sc2c(OPOc3ccc(C(C)(C)C)cc3C(C)(C)C)ccc3ccccc23)c(C(C)(C)C)c1
InChIInChI=1S/C48H56O4P2S/c1-45(2,3)33-23-27-39(37(29-33)47(7,8)9)49-53-51-41-25-21-31-17-13-15-19-35(31)43(41)55-44-36-20-16-14-18-32(36)22-26-42(44)52-54-50-40-28-24-34(46(4,5)6)30-38(40)48(10,11)12/h13-30,53-54H,1-12H3
InChIKeyVRQMQKOSZJMWAV-UHFFFAOYSA-N
XLogP15.27
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.99
LogP ≤ 515.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Fluoro-[2-[2-[fluoro(hydroxy)phosphanyl]oxy-5-methyl-3-[(2-methylphenyl)methyl]phenyl]sulfanyl-4-methyl-6-[(2-methylphenyl)methyl]phenoxy]phosphinous acid
CID 88450755
14-Chloro-13,15-dioxa-2-thia-14-phosphapentacyclo[14.8.0.03,12.04,9.019,24]tetracosa-1(16),3(12),4,6,8,10,17,19,21,23-decaene
CID 102273025
3-(4-Tert-butylphenyl)sulfanyl-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol
CID 102518072
[2,4-Ditert-butyl-6-(3,5-ditert-butyl-2-dinaphthalen-2-yloxyphosphanyloxyphenyl)phenyl] dinaphthalen-2-yl phosphite
CID 10876843
Tetrakis(2,6-di-t-butyl-4-methylphenyl) 4,4'-thiobisphenyl diphosphite
CID 13651791
[4-(Benzenesulfonyl)phenyl] bis(3,6,8-tritert-butylnaphthalen-2-yl) phosphite
CID 15218832
[1-(2-Diphenylphosphanyloxy-3-phenylsulfanylnaphthalen-1-yl)-3-phenylsulfanylnaphthalen-2-yl]oxy-diphenylphosphane
CID 16208334
[4-(Benzenesulfonyl)-2-tert-butylphenyl] bis(3,6-ditert-butylnaphthalen-2-yl) phosphite
CID 19087197
[2-(4-Methylphenyl)sulfonylphenyl] bis[3,6,8-tris(2,3-dimethylbutan-2-yl)naphthalen-2-yl] phosphite
CID 19087212
[2-(4-Methylphenyl)sulfonylphenyl] bis(3,6,8-tritert-butylnaphthalen-2-yl) phosphite
CID 19087249
[2-(4-Methylphenyl)sulfonylphenyl] bis[3,6,8-tri(butan-2-yl)naphthalen-2-yl] phosphite
CID 19087252
[2-(Benzenesulfonyl)phenyl] bis[3,6,8-tri(butan-2-yl)naphthalen-2-yl] phosphite
CID 19087281

Frequently Asked Questions

What is the IUPAC name of (2,4-ditert-butylphenoxy)-[1-[2-(2,4-ditert-butylphenoxy)phosphanyloxynaphthalen-1-yl]sulfanylnaphthalen-2-yl]oxyphosphane?
The IUPAC name of (2,4-ditert-butylphenoxy)-[1-[2-(2,4-ditert-butylphenoxy)phosphanyloxynaphthalen-1-yl]sulfanylnaphthalen-2-yl]oxyphosphane (CID 20688081) is (2,4-ditert-butylphenoxy)-[1-[2-(2,4-ditert-butylphenoxy)phosphanyloxynaphthalen-1-yl]sulfanylnaphthalen-2-yl]oxyphosphane.
What is the SMILES notation for (2,4-ditert-butylphenoxy)-[1-[2-(2,4-ditert-butylphenoxy)phosphanyloxynaphthalen-1-yl]sulfanylnaphthalen-2-yl]oxyphosphane?
The canonical SMILES for (2,4-ditert-butylphenoxy)-[1-[2-(2,4-ditert-butylphenoxy)phosphanyloxynaphthalen-1-yl]sulfanylnaphthalen-2-yl]oxyphosphane is CC(C)(C)c1ccc(OPOc2ccc3ccccc3c2Sc2c(OPOc3ccc(C(C)(C)C)cc3C(C)(C)C)ccc3ccccc23)c(C(C)(C)C)c1.
What is the InChIKey of (2,4-ditert-butylphenoxy)-[1-[2-(2,4-ditert-butylphenoxy)phosphanyloxynaphthalen-1-yl]sulfanylnaphthalen-2-yl]oxyphosphane?
The InChIKey is VRQMQKOSZJMWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H56O4P2S/c1-45(2,3)33-23-27-39(37(29-33)47(7,8)9)49-53-51-41-25-21-31-17-13-15-19-35(31)43(41)55-44-36-20-16-14-18-32(36)22-26-42(44)52-54-50-40-28-24-34(46(4,5)6)30-38(40)48(10,11)12/h13-30,53-54H,1-12H3.
What are the key properties of (2,4-ditert-butylphenoxy)-[1-[2-(2,4-ditert-butylphenoxy)phosphanyloxynaphthalen-1-yl]sulfanylnaphthalen-2-yl]oxyphosphane?
(2,4-ditert-butylphenoxy)-[1-[2-(2,4-ditert-butylphenoxy)phosphanyloxynaphthalen-1-yl]sulfanylnaphthalen-2-yl]oxyphosphane has a molecular weight of 790.99 g/mol, XLogP of 15.27, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-ditert-butylphenoxy)-[1-[2-(2,4-ditert-butylphenoxy)phosphanyloxynaphthalen-1-yl]sulfanylnaphthalen-2-yl]oxyphosphane is sourced from PubChem (CID 20688081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).