1-[bis[2-tert-butyl-4-(2-methylpropyl)phenoxy]methoxy]-2-tert-butyl-4-(2-methylpropyl)benzene;9-[2-tert-butyl-4-(2-methylpropyl)phenoxy]-3-(2,4-ditert-butylphenoxy)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane;methane

C77H118O9P2 — CID 158804027

IUPAC1-[bis[2-tert-butyl-4-(2-methylpropyl)phenoxy]methoxy]-2-tert-butyl-4-(2-methylpropyl)benzene;9-[2-tert-butyl-4-(2-methylpropyl)phenoxy]-3-(2,4-ditert-butylphenoxy)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane;methane
SMILESC.CC(C)Cc1ccc(OC(Oc2ccc(CC(C)C)cc2C(C)(C)C)Oc2ccc(CC(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1.CC(C)Cc1ccc(OP2OCC3(CO2)COP(Oc2ccc(C(C)(C)C)cc2C(C)(C)C)OC3)c(C(C)(C)C)c1
InChIInChI=1S/C43H64O3.C33H50O6P2.CH4/c1-28(2)22-31-16-19-37(34(25-31)41(7,8)9)44-40(45-38-20-17-32(23-29(3)4)26-35(38)42(10,11)12)46-39-21-18-33(24-30(5)6)27-36(39)43(13,14)15;1-23(2)16-24-12-14-28(26(17-24)31(6,7)8)38-40-34-19-33(20-35-40)21-36-41(37-22-33)39-29-15-13-25(30(3,4)5)18-27(29)32(9,10)11;/h16-21,25-30,40H,22-24H2,1-15H3;12-15,17-18,23H,16,19-22H2,1-11H3;1H4
InChIKeyITVPCTHIHVAWBD-UHFFFAOYSA-N
MW1249.73 g/mol
LogP22.40
Rot. Bonds18

About 1-[bis[2-tert-butyl-4-(2-methylpropyl)phenoxy]methoxy]-2-tert-butyl-4-(2-methylpropyl)benzene;9-[2-tert-butyl-4-(2-methylpropyl)phenoxy]-3-(2,4-ditert-butylphenoxy)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane;methane

1-[bis[2-tert-butyl-4-(2-methylpropyl)phenoxy]methoxy]-2-tert-butyl-4-(2-methylpropyl)benzene;9-[2-tert-butyl-4-(2-methylpropyl)phenoxy]-3-(2,4-ditert-butylphenoxy)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane;methane (PubChem CID 158804027) has the molecular formula C77H118O9P2 and a molecular weight of 1249.73 g/mol. Its IUPAC name is 1-[bis[2-tert-butyl-4-(2-methylpropyl)phenoxy]methoxy]-2-tert-butyl-4-(2-methylpropyl)benzene;9-[2-tert-butyl-4-(2-methylpropyl)phenoxy]-3-(2,4-ditert-butylphenoxy)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane;methane.

Molecular Properties

Compound Name1-[bis[2-tert-butyl-4-(2-methylpropyl)phenoxy]methoxy]-2-tert-butyl-4-(2-methylpropyl)benzene;9-[2-tert-butyl-4-(2-methylpropyl)phenoxy]-3-(2,4-ditert-butylphenoxy)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane;methane
PubChem CID158804027
Molecular FormulaC77H118O9P2
Molecular Weight1249.73 g/mol
Exact Mass1248.83
IUPAC Name1-[bis[2-tert-butyl-4-(2-methylpropyl)phenoxy]methoxy]-2-tert-butyl-4-(2-methylpropyl)benzene;9-[2-tert-butyl-4-(2-methylpropyl)phenoxy]-3-(2,4-ditert-butylphenoxy)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane;methane
SMILESC.CC(C)Cc1ccc(OC(Oc2ccc(CC(C)C)cc2C(C)(C)C)Oc2ccc(CC(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1.CC(C)Cc1ccc(OP2OCC3(CO2)COP(Oc2ccc(C(C)(C)C)cc2C(C)(C)C)OC3)c(C(C)(C)C)c1
InChIInChI=1S/C43H64O3.C33H50O6P2.CH4/c1-28(2)22-31-16-19-37(34(25-31)41(7,8)9)44-40(45-38-20-17-32(23-29(3)4)26-35(38)42(10,11)12)46-39-21-18-33(24-30(5)6)27-36(39)43(13,14)15;1-23(2)16-24-12-14-28(26(17-24)31(6,7)8)38-40-34-19-33(20-35-40)21-36-41(37-22-33)39-29-15-13-25(30(3,4)5)18-27(29)32(9,10)11;/h16-21,25-30,40H,22-24H2,1-15H3;12-15,17-18,23H,16,19-22H2,1-11H3;1H4
InChIKeyITVPCTHIHVAWBD-UHFFFAOYSA-N
XLogP22.40
TPSA83.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001249.73
LogP ≤ 522.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3,9-bis(4-tert-butyl-2-methylphenoxy)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane
CID 14094156
1-benzyl-2,8-bis(2,4-ditert-butylphenoxy)-3,7,9-trioxa-1-aza-2,8-diphosphaspiro[4.5]decane
CID 19742179
[2-tert-butyl-4-(2-methylpropyl)phenyl] [4-tert-butyl-2-(2-methylpropyl)phenyl] methyl phosphite
CID 58841208
3,9-bis[2,4-bis(2-phenylpropan-2-yl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane;5-butyl-5-ethyl-2-(2,4,6-tritert-butylphenoxy)-1,3,2-dioxaphosphinane;1,3,9-tritert-butyl-11-methoxy-7-(2-methylpropyl)-5H-benzo[d][1,3,2]benzodioxaphosphocine
CID 160573857
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
[4-[4-bis[2-tert-butyl-4-(2-methylpropyl)phenoxy]phosphanylphenyl]phenyl]-bis(2,4-ditert-butylphenoxy)phosphane;bis(2,4-ditert-butyl-6-methylphenyl) ethyl phosphite;3-[2,4-bis(2-phenylpropan-2-yl)phenoxy]-9-[4-(2-phenylpropan-2-yl)-2-(3-phenylpropyl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane;5-butyl-2-[2,6-ditert-butyl-4-(2-methylpropyl)phenoxy]-5-ethyl-1,3,2-dioxaphosphinane;1,9-ditert-butyl-11-methoxy-3,7-bis(2-methylpropyl)-5H-benzo[d][1,3,2]benzodioxaphosphocine
CID 158428203
3,9-bis(2,6-ditert-butyl-4-methylphenoxy)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane
CID 3601357
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
2-tert-butyl-1-fluoro-4-(2-methylpropyl)benzene
CID 139403851
(2,4-ditert-butylphenoxy)-dimethylphosphane
CID 19091733
1-tert-butyl-11-fluoro-5,9-dimethyl-3,7-bis(2-methylpropyl)-5H-benzo[d][1,3,2]benzodioxaphosphocine;[2-tert-butyl-4-(2-methylpropyl)phenoxy]-[4-[4-(2,4-ditert-butylphenoxy)phosphanylphenyl]phenyl]phosphane;3-[2-tert-butyl-4-(2-methylpropyl)phenoxy]-9-[4-methyl-2-(2-methylpropyl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane;4,8-ditert-butyl-2,10-bis(2-methylpropyl)-6-propoxybenzo[d][1,3,2]benzodioxaphosphepine;4,8-ditert-butyl-6-methoxy-2,10-bis(2-methylpropyl)benzo[d][1,3,2]benzodioxaphosphepine;3-(2,6-ditert-butyl-4-methylphenoxy)-9-[4-methyl-2,6-bis(2-methylpropyl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane;(2,4-ditert-butyl-6-methylphenoxy)-methylphosphane;2-[2,6-ditert-butyl-4-(2-methylpropyl)phenoxy]-5-ethyl-5-methyl-1,3,2-dioxaphosphinane;9-methoxy-3-octadecoxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane
CID 165109423
dibismuth;tris((2,4-ditert-butylphenyl) phosphite)
CID 159144248

Frequently Asked Questions

What is the IUPAC name of 1-[bis[2-tert-butyl-4-(2-methylpropyl)phenoxy]methoxy]-2-tert-butyl-4-(2-methylpropyl)benzene;9-[2-tert-butyl-4-(2-methylpropyl)phenoxy]-3-(2,4-ditert-butylphenoxy)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane;methane?
The IUPAC name of 1-[bis[2-tert-butyl-4-(2-methylpropyl)phenoxy]methoxy]-2-tert-butyl-4-(2-methylpropyl)benzene;9-[2-tert-butyl-4-(2-methylpropyl)phenoxy]-3-(2,4-ditert-butylphenoxy)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane;methane (CID 158804027) is 1-[bis[2-tert-butyl-4-(2-methylpropyl)phenoxy]methoxy]-2-tert-butyl-4-(2-methylpropyl)benzene;9-[2-tert-butyl-4-(2-methylpropyl)phenoxy]-3-(2,4-ditert-butylphenoxy)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane;methane.
What is the SMILES notation for 1-[bis[2-tert-butyl-4-(2-methylpropyl)phenoxy]methoxy]-2-tert-butyl-4-(2-methylpropyl)benzene;9-[2-tert-butyl-4-(2-methylpropyl)phenoxy]-3-(2,4-ditert-butylphenoxy)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane;methane?
The canonical SMILES for 1-[bis[2-tert-butyl-4-(2-methylpropyl)phenoxy]methoxy]-2-tert-butyl-4-(2-methylpropyl)benzene;9-[2-tert-butyl-4-(2-methylpropyl)phenoxy]-3-(2,4-ditert-butylphenoxy)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane;methane is C.CC(C)Cc1ccc(OC(Oc2ccc(CC(C)C)cc2C(C)(C)C)Oc2ccc(CC(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1.CC(C)Cc1ccc(OP2OCC3(CO2)COP(Oc2ccc(C(C)(C)C)cc2C(C)(C)C)OC3)c(C(C)(C)C)c1.
What is the InChIKey of 1-[bis[2-tert-butyl-4-(2-methylpropyl)phenoxy]methoxy]-2-tert-butyl-4-(2-methylpropyl)benzene;9-[2-tert-butyl-4-(2-methylpropyl)phenoxy]-3-(2,4-ditert-butylphenoxy)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane;methane?
The InChIKey is ITVPCTHIHVAWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H64O3.C33H50O6P2.CH4/c1-28(2)22-31-16-19-37(34(25-31)41(7,8)9)44-40(45-38-20-17-32(23-29(3)4)26-35(38)42(10,11)12)46-39-21-18-33(24-30(5)6)27-36(39)43(13,14)15;1-23(2)16-24-12-14-28(26(17-24)31(6,7)8)38-40-34-19-33(20-35-40)21-36-41(37-22-33)39-29-15-13-25(30(3,4)5)18-27(29)32(9,10)11;/h16-21,25-30,40H,22-24H2,1-15H3;12-15,17-18,23H,16,19-22H2,1-11H3;1H4.
What are the key properties of 1-[bis[2-tert-butyl-4-(2-methylpropyl)phenoxy]methoxy]-2-tert-butyl-4-(2-methylpropyl)benzene;9-[2-tert-butyl-4-(2-methylpropyl)phenoxy]-3-(2,4-ditert-butylphenoxy)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane;methane?
1-[bis[2-tert-butyl-4-(2-methylpropyl)phenoxy]methoxy]-2-tert-butyl-4-(2-methylpropyl)benzene;9-[2-tert-butyl-4-(2-methylpropyl)phenoxy]-3-(2,4-ditert-butylphenoxy)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane;methane has a molecular weight of 1249.73 g/mol, XLogP of 22.40, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis[2-tert-butyl-4-(2-methylpropyl)phenoxy]methoxy]-2-tert-butyl-4-(2-methylpropyl)benzene;9-[2-tert-butyl-4-(2-methylpropyl)phenoxy]-3-(2,4-ditert-butylphenoxy)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane;methane is sourced from PubChem (CID 158804027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).