3,9-bis[2,4-bis(2-phenylpropan-2-yl)phenoxy]-2,4,8,10-tetraza-3,9-diphosphaspiro[5.5]undecane

C53H62N4O2P2 — CID 141356478

IUPAC3,9-bis[2,4-bis(2-phenylpropan-2-yl)phenoxy]-2,4,8,10-tetraza-3,9-diphosphaspiro[5.5]undecane
SMILESCC(C)(c1ccccc1)c1ccc(OP2NCC3(CN2)CNP(Oc2ccc(C(C)(C)c4ccccc4)cc2C(C)(C)c2ccccc2)NC3)c(C(C)(C)c2ccccc2)c1
InChIInChI=1S/C53H62N4O2P2/c1-49(2,39-21-13-9-14-22-39)43-29-31-47(45(33-43)51(5,6)41-25-17-11-18-26-41)58-60-54-35-53(36-55-60)37-56-61(57-38-53)59-48-32-30-44(50(3,4)40-23-15-10-16-24-40)34-46(48)52(7,8)42-27-19-12-20-28-42/h9-34,54-57H,35-38H2,1-8H3
InChIKeyUCICYKMOCLUDJC-UHFFFAOYSA-N
MW849.05 g/mol
LogP12.27
Rot. Bonds12

About 3,9-bis[2,4-bis(2-phenylpropan-2-yl)phenoxy]-2,4,8,10-tetraza-3,9-diphosphaspiro[5.5]undecane

3,9-bis[2,4-bis(2-phenylpropan-2-yl)phenoxy]-2,4,8,10-tetraza-3,9-diphosphaspiro[5.5]undecane (PubChem CID 141356478) has the molecular formula C53H62N4O2P2 and a molecular weight of 849.05 g/mol. Its IUPAC name is 3,9-bis[2,4-bis(2-phenylpropan-2-yl)phenoxy]-2,4,8,10-tetraza-3,9-diphosphaspiro[5.5]undecane.

Molecular Properties

Compound Name3,9-bis[2,4-bis(2-phenylpropan-2-yl)phenoxy]-2,4,8,10-tetraza-3,9-diphosphaspiro[5.5]undecane
PubChem CID141356478
Molecular FormulaC53H62N4O2P2
Molecular Weight849.05 g/mol
Exact Mass848.43
IUPAC Name3,9-bis[2,4-bis(2-phenylpropan-2-yl)phenoxy]-2,4,8,10-tetraza-3,9-diphosphaspiro[5.5]undecane
SMILESCC(C)(c1ccccc1)c1ccc(OP2NCC3(CN2)CNP(Oc2ccc(C(C)(C)c4ccccc4)cc2C(C)(C)c2ccccc2)NC3)c(C(C)(C)c2ccccc2)c1
InChIInChI=1S/C53H62N4O2P2/c1-49(2,39-21-13-9-14-22-39)43-29-31-47(45(33-43)51(5,6)41-25-17-11-18-26-41)58-60-54-35-53(36-55-60)37-56-61(57-38-53)59-48-32-30-44(50(3,4)40-23-15-10-16-24-40)34-46(48)52(7,8)42-27-19-12-20-28-42/h9-34,54-57H,35-38H2,1-8H3
InChIKeyUCICYKMOCLUDJC-UHFFFAOYSA-N
XLogP12.27
TPSA66.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.05
LogP ≤ 512.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis[2,4-bis(2-phenylpropan-2-yl)phenoxy]-tert-butylphosphane
CID 162462392
3-[2,4-bis(2-phenylpropan-2-yl)phenoxy]-9-[2-(2-phenylpropan-2-yl)-4-propan-2-ylphenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane;toluene
CID 160523829
[2,4-bis(2-phenylpropan-2-yl)phenyl] methyl [4-(2-phenylpropan-2-yl)phenyl] phosphite
CID 58388390
3,9-bis[2-[(3E)-3-ethenyl-2-methylhexa-3,5-dien-2-yl]-4-(2-phenylpropan-2-yl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane
CID 142136555
tetrakis(2,4-bis(2-phenylpropan-2-yl)phenolate);titanium(4+)
CID 22395010
2-phenylpropan-2-ylbenzene
CID 13065
2-methoxy-5-(2-phenylpropan-2-yl)aniline;hydrochloride
CID 2757944
5-[[2,4-bis(2-phenylpropan-2-yl)phenoxy]methyl]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-one
CID 163582770
1-methyl-4-(2-phenylpropan-2-yl)benzene;1-methyl-4-[2-[3-(2-phenylpropan-2-yl)phenyl]propan-2-yl]benzene;1-methyl-4-[2-[4-(2-phenylpropan-2-yl)phenyl]propan-2-yl]benzene
CID 159818582
[4-[2-[2-acetyloxy-5-[2-[4-acetyloxy-3-[2-(4-acetyloxyphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]propan-2-yl]phenyl] acetate
CID 102067968
1-fluoro-3-[2-(4-fluorophenyl)propan-2-yl]benzene
CID 54498012
2-[[2-tert-butyl-4-(2-phenylpropan-2-yl)phenoxy]-[2-tert-butyl-4-(2-phenylpropan-2-yl)phenyl]methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 68995362

Frequently Asked Questions

What is the IUPAC name of 3,9-bis[2,4-bis(2-phenylpropan-2-yl)phenoxy]-2,4,8,10-tetraza-3,9-diphosphaspiro[5.5]undecane?
The IUPAC name of 3,9-bis[2,4-bis(2-phenylpropan-2-yl)phenoxy]-2,4,8,10-tetraza-3,9-diphosphaspiro[5.5]undecane (CID 141356478) is 3,9-bis[2,4-bis(2-phenylpropan-2-yl)phenoxy]-2,4,8,10-tetraza-3,9-diphosphaspiro[5.5]undecane.
What is the SMILES notation for 3,9-bis[2,4-bis(2-phenylpropan-2-yl)phenoxy]-2,4,8,10-tetraza-3,9-diphosphaspiro[5.5]undecane?
The canonical SMILES for 3,9-bis[2,4-bis(2-phenylpropan-2-yl)phenoxy]-2,4,8,10-tetraza-3,9-diphosphaspiro[5.5]undecane is CC(C)(c1ccccc1)c1ccc(OP2NCC3(CN2)CNP(Oc2ccc(C(C)(C)c4ccccc4)cc2C(C)(C)c2ccccc2)NC3)c(C(C)(C)c2ccccc2)c1.
What is the InChIKey of 3,9-bis[2,4-bis(2-phenylpropan-2-yl)phenoxy]-2,4,8,10-tetraza-3,9-diphosphaspiro[5.5]undecane?
The InChIKey is UCICYKMOCLUDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H62N4O2P2/c1-49(2,39-21-13-9-14-22-39)43-29-31-47(45(33-43)51(5,6)41-25-17-11-18-26-41)58-60-54-35-53(36-55-60)37-56-61(57-38-53)59-48-32-30-44(50(3,4)40-23-15-10-16-24-40)34-46(48)52(7,8)42-27-19-12-20-28-42/h9-34,54-57H,35-38H2,1-8H3.
What are the key properties of 3,9-bis[2,4-bis(2-phenylpropan-2-yl)phenoxy]-2,4,8,10-tetraza-3,9-diphosphaspiro[5.5]undecane?
3,9-bis[2,4-bis(2-phenylpropan-2-yl)phenoxy]-2,4,8,10-tetraza-3,9-diphosphaspiro[5.5]undecane has a molecular weight of 849.05 g/mol, XLogP of 12.27, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-bis[2,4-bis(2-phenylpropan-2-yl)phenoxy]-2,4,8,10-tetraza-3,9-diphosphaspiro[5.5]undecane is sourced from PubChem (CID 141356478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).