bis(2,4-ditert-butylphenyl) hydrogen phosphate;1,3-ditert-butylbenzene;2,4-ditert-butylphenol;tris(2,4-ditert-butylphenyl) phosphate

C98H150O9P2 — CID 159691743

IUPACbis(2,4-ditert-butylphenyl) hydrogen phosphate;1,3-ditert-butylbenzene;2,4-ditert-butylphenol;tris(2,4-ditert-butylphenyl) phosphate
SMILESCC(C)(C)c1ccc(O)c(C(C)(C)C)c1.CC(C)(C)c1ccc(OP(=O)(O)Oc2ccc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1.CC(C)(C)c1ccc(OP(=O)(Oc2ccc(C(C)(C)C)cc2C(C)(C)C)Oc2ccc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1.CC(C)(C)c1cccc(C(C)(C)C)c1
InChIInChI=1S/C42H63O4P.C28H43O4P.C14H22O.C14H22/c1-37(2,3)28-19-22-34(31(25-28)40(10,11)12)44-47(43,45-35-23-20-29(38(4,5)6)26-32(35)41(13,14)15)46-36-24-21-30(39(7,8)9)27-33(36)42(16,17)18;1-25(2,3)19-13-15-23(21(17-19)27(7,8)9)31-33(29,30)32-24-16-14-20(26(4,5)6)18-22(24)28(10,11)12;1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6;1-13(2,3)11-8-7-9-12(10-11)14(4,5)6/h19-27H,1-18H3;13-18H,1-12H3,(H,29,30);7-9,15H,1-6H3;7-10H,1-6H3
InChIKeyMWMSGDGXVYTCJC-UHFFFAOYSA-N
MW1534.22 g/mol
LogP29.82
Rot. Bonds10

About bis(2,4-ditert-butylphenyl) hydrogen phosphate;1,3-ditert-butylbenzene;2,4-ditert-butylphenol;tris(2,4-ditert-butylphenyl) phosphate

bis(2,4-ditert-butylphenyl) hydrogen phosphate;1,3-ditert-butylbenzene;2,4-ditert-butylphenol;tris(2,4-ditert-butylphenyl) phosphate (PubChem CID 159691743) has the molecular formula C98H150O9P2 and a molecular weight of 1534.22 g/mol. Its IUPAC name is bis(2,4-ditert-butylphenyl) hydrogen phosphate;1,3-ditert-butylbenzene;2,4-ditert-butylphenol;tris(2,4-ditert-butylphenyl) phosphate.

Molecular Properties

Compound Namebis(2,4-ditert-butylphenyl) hydrogen phosphate;1,3-ditert-butylbenzene;2,4-ditert-butylphenol;tris(2,4-ditert-butylphenyl) phosphate
PubChem CID159691743
Molecular FormulaC98H150O9P2
Molecular Weight1534.22 g/mol
Exact Mass1533.08
IUPAC Namebis(2,4-ditert-butylphenyl) hydrogen phosphate;1,3-ditert-butylbenzene;2,4-ditert-butylphenol;tris(2,4-ditert-butylphenyl) phosphate
SMILESCC(C)(C)c1ccc(O)c(C(C)(C)C)c1.CC(C)(C)c1ccc(OP(=O)(O)Oc2ccc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1.CC(C)(C)c1ccc(OP(=O)(Oc2ccc(C(C)(C)C)cc2C(C)(C)C)Oc2ccc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1.CC(C)(C)c1cccc(C(C)(C)C)c1
InChIInChI=1S/C42H63O4P.C28H43O4P.C14H22O.C14H22/c1-37(2,3)28-19-22-34(31(25-28)40(10,11)12)44-47(43,45-35-23-20-29(38(4,5)6)26-32(35)41(13,14)15)46-36-24-21-30(39(7,8)9)27-33(36)42(16,17)18;1-25(2,3)19-13-15-23(21(17-19)27(7,8)9)31-33(29,30)32-24-16-14-20(26(4,5)6)18-22(24)28(10,11)12;1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6;1-13(2,3)11-8-7-9-12(10-11)14(4,5)6/h19-27H,1-18H3;13-18H,1-12H3,(H,29,30);7-9,15H,1-6H3;7-10H,1-6H3
InChIKeyMWMSGDGXVYTCJC-UHFFFAOYSA-N
XLogP29.82
TPSA120.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms109
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001534.22
LogP ≤ 529.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

bis(2,4-ditert-butylphenyl) phenyl phosphate;(2,4-ditert-butylphenyl) diphenyl phosphate
CID 158310667
[2-tert-butyl-4-(2-methylbut-3-en-2-yl)phenyl] (2,4-ditert-butylphenyl) hydrogen phosphate
CID 141015068
(2,4-ditert-butylphenyl) dihydrogen phosphate;hydrate
CID 172684723
(2,4-ditert-butylphenyl) (2,4-ditert-butyl-6-sulfanylphenyl) hydrogen phosphate
CID 140989157
bis(2,4-ditert-butylphenyl) sulfanyl phosphate
CID 173040283
bis(3,5-ditert-butyl-2-hydroxyphenyl) hydrogen phosphate
CID 175526623
(2,4-ditert-butylphenyl) dihydrogen phosphate;(2,4-ditert-butylphenyl) dihydrogen phosphite
CID 159327100
tris(2,4-ditert-butylphenoxy)-sulfanylidene-λ5-phosphane
CID 175673047
bis(2,4-ditert-butylphenyl) octyl phosphate
CID 159721323
3-[bis(2,4-ditert-butylphenoxy)phosphorylmethyl]-6-tert-butyl-2,4-dimethylphenol
CID 88793892
(2,4-ditert-butyl-6-ethylidenecyclohexa-2,4-dien-1-yl) (2,4-ditert-butylphenyl) hydrogen phosphate
CID 140989155
4-tert-butyl-2-(2-hydroxypropan-2-yl)phenol
CID 70581973

Frequently Asked Questions

What is the IUPAC name of bis(2,4-ditert-butylphenyl) hydrogen phosphate;1,3-ditert-butylbenzene;2,4-ditert-butylphenol;tris(2,4-ditert-butylphenyl) phosphate?
The IUPAC name of bis(2,4-ditert-butylphenyl) hydrogen phosphate;1,3-ditert-butylbenzene;2,4-ditert-butylphenol;tris(2,4-ditert-butylphenyl) phosphate (CID 159691743) is bis(2,4-ditert-butylphenyl) hydrogen phosphate;1,3-ditert-butylbenzene;2,4-ditert-butylphenol;tris(2,4-ditert-butylphenyl) phosphate.
What is the SMILES notation for bis(2,4-ditert-butylphenyl) hydrogen phosphate;1,3-ditert-butylbenzene;2,4-ditert-butylphenol;tris(2,4-ditert-butylphenyl) phosphate?
The canonical SMILES for bis(2,4-ditert-butylphenyl) hydrogen phosphate;1,3-ditert-butylbenzene;2,4-ditert-butylphenol;tris(2,4-ditert-butylphenyl) phosphate is CC(C)(C)c1ccc(O)c(C(C)(C)C)c1.CC(C)(C)c1ccc(OP(=O)(O)Oc2ccc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1.CC(C)(C)c1ccc(OP(=O)(Oc2ccc(C(C)(C)C)cc2C(C)(C)C)Oc2ccc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1.CC(C)(C)c1cccc(C(C)(C)C)c1.
What is the InChIKey of bis(2,4-ditert-butylphenyl) hydrogen phosphate;1,3-ditert-butylbenzene;2,4-ditert-butylphenol;tris(2,4-ditert-butylphenyl) phosphate?
The InChIKey is MWMSGDGXVYTCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H63O4P.C28H43O4P.C14H22O.C14H22/c1-37(2,3)28-19-22-34(31(25-28)40(10,11)12)44-47(43,45-35-23-20-29(38(4,5)6)26-32(35)41(13,14)15)46-36-24-21-30(39(7,8)9)27-33(36)42(16,17)18;1-25(2,3)19-13-15-23(21(17-19)27(7,8)9)31-33(29,30)32-24-16-14-20(26(4,5)6)18-22(24)28(10,11)12;1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6;1-13(2,3)11-8-7-9-12(10-11)14(4,5)6/h19-27H,1-18H3;13-18H,1-12H3,(H,29,30);7-9,15H,1-6H3;7-10H,1-6H3.
What are the key properties of bis(2,4-ditert-butylphenyl) hydrogen phosphate;1,3-ditert-butylbenzene;2,4-ditert-butylphenol;tris(2,4-ditert-butylphenyl) phosphate?
bis(2,4-ditert-butylphenyl) hydrogen phosphate;1,3-ditert-butylbenzene;2,4-ditert-butylphenol;tris(2,4-ditert-butylphenyl) phosphate has a molecular weight of 1534.22 g/mol, XLogP of 29.82, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,4-ditert-butylphenyl) hydrogen phosphate;1,3-ditert-butylbenzene;2,4-ditert-butylphenol;tris(2,4-ditert-butylphenyl) phosphate is sourced from PubChem (CID 159691743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).