[4-[4,4-bis[5-tert-butyl-2-methyl-4-[trihydroxy(tricosyl)-λ5-phosphanyl]phenyl]butan-2-yl]-2-tert-butyl-5-methylphenyl]-trihydroxy-tricosyl-λ5-phosphane

C106H199O9P3 — CID 174694873

IUPAC[4-[4,4-bis[5-tert-butyl-2-methyl-4-[trihydroxy(tricosyl)-λ5-phosphanyl]phenyl]butan-2-yl]-2-tert-butyl-5-methylphenyl]-trihydroxy-tricosyl-λ5-phosphane
SMILESCCCCCCCCCCCCCCCCCCCCCCCP(O)(O)(O)c1cc(C)c(C(C)CC(c2cc(C(C)(C)C)c(P(O)(O)(O)CCCCCCCCCCCCCCCCCCCCCCC)cc2C)c2cc(C(C)(C)C)c(P(O)(O)(O)CCCCCCCCCCCCCCCCCCCCCCC)cc2C)cc1C(C)(C)C
InChIInChI=1S/C106H199O9P3/c1-17-20-23-26-29-32-35-38-41-44-47-50-53-56-59-62-65-68-71-74-77-80-116(107,108,109)101-84-91(5)94(87-98(101)104(8,9)10)90(4)83-97(95-88-99(105(11,12)13)102(85-92(95)6)117(110,111,112)81-78-75-72-69-66-63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-2)96-89-100(106(14,15)16)103(86-93(96)7)118(113,114,115)82-79-76-73-70-67-64-61-58-55-52-49-46-43-40-37-34-31-28-25-22-19-3/h84-90,97,107-115H,17-83H2,1-16H3
InChIKeyRDRLBXROUYHQDB-UHFFFAOYSA-N
MW1710.67 g/mol
LogP32.17
Rot. Bonds74

About [4-[4,4-bis[5-tert-butyl-2-methyl-4-[trihydroxy(tricosyl)-λ5-phosphanyl]phenyl]butan-2-yl]-2-tert-butyl-5-methylphenyl]-trihydroxy-tricosyl-λ5-phosphane

[4-[4,4-bis[5-tert-butyl-2-methyl-4-[trihydroxy(tricosyl)-λ5-phosphanyl]phenyl]butan-2-yl]-2-tert-butyl-5-methylphenyl]-trihydroxy-tricosyl-λ5-phosphane (PubChem CID 174694873) has the molecular formula C106H199O9P3 and a molecular weight of 1710.67 g/mol. Its IUPAC name is [4-[4,4-bis[5-tert-butyl-2-methyl-4-[trihydroxy(tricosyl)-λ5-phosphanyl]phenyl]butan-2-yl]-2-tert-butyl-5-methylphenyl]-trihydroxy-tricosyl-λ5-phosphane.

Molecular Properties

Compound Name[4-[4,4-bis[5-tert-butyl-2-methyl-4-[trihydroxy(tricosyl)-λ5-phosphanyl]phenyl]butan-2-yl]-2-tert-butyl-5-methylphenyl]-trihydroxy-tricosyl-λ5-phosphane
PubChem CID174694873
Molecular FormulaC106H199O9P3
Molecular Weight1710.67 g/mol
Exact Mass1709.43
IUPAC Name[4-[4,4-bis[5-tert-butyl-2-methyl-4-[trihydroxy(tricosyl)-λ5-phosphanyl]phenyl]butan-2-yl]-2-tert-butyl-5-methylphenyl]-trihydroxy-tricosyl-λ5-phosphane
SMILESCCCCCCCCCCCCCCCCCCCCCCCP(O)(O)(O)c1cc(C)c(C(C)CC(c2cc(C(C)(C)C)c(P(O)(O)(O)CCCCCCCCCCCCCCCCCCCCCCC)cc2C)c2cc(C(C)(C)C)c(P(O)(O)(O)CCCCCCCCCCCCCCCCCCCCCCC)cc2C)cc1C(C)(C)C
InChIInChI=1S/C106H199O9P3/c1-17-20-23-26-29-32-35-38-41-44-47-50-53-56-59-62-65-68-71-74-77-80-116(107,108,109)101-84-91(5)94(87-98(101)104(8,9)10)90(4)83-97(95-88-99(105(11,12)13)102(85-92(95)6)117(110,111,112)81-78-75-72-69-66-63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-2)96-89-100(106(14,15)16)103(86-93(96)7)118(113,114,115)82-79-76-73-70-67-64-61-58-55-52-49-46-43-40-37-34-31-28-25-22-19-3/h84-90,97,107-115H,17-83H2,1-16H3
InChIKeyRDRLBXROUYHQDB-UHFFFAOYSA-N
XLogP32.17
TPSA182.07 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds74
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001710.67
LogP ≤ 532.17
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-[1,3-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-2,5-dimethylphenol;propane
CID 158091372
4-[4,4-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)butan-2-yl]-2-tert-butyl-5-methylphenol;prop-1-ene
CID 174857958
[4-[1,3-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-2-tert-butyl-5-methylphenyl] dihydrogen phosphite
CID 87663978
[4-[3-[4-bis(4-octylphenoxy)phosphanyloxy-5-tert-butyl-2-methylphenyl]-1-[5-tert-butyl-4-di(nonoxy)phosphanyloxy-2-methylphenyl]butyl]-2-tert-butyl-5-methylphenyl] nonyl (4-octylphenyl) phosphite
CID 101327372
[4-[1,3-bis[5-tert-butyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]butyl]-2-butyl-5-methylphenyl] tert-butyl carbonate
CID 145376255
[4-[4,4-bis[5-tert-butyl-2-methyl-4-[(4-octylphenoxy)-undecoxyphosphanyl]oxyphenyl]butan-2-yl]-2-tert-butyl-5-methylphenyl] (4-octylphenyl) undecyl phosphite
CID 101327312
[4-[4,4-bis[5-tert-butyl-2-methyl-4-[(3-nonylphenoxy)-pentadecoxyphosphanyl]oxyphenyl]butan-2-yl]-2-tert-butyl-5-methylphenyl] (3-nonylphenyl) pentadecyl phosphite
CID 101327356
[4-[1,3-bis[5-tert-butyl-2-methyl-4-[trideca-1,3,5,7,9,11-hexaynoxy(tridecoxy)phosphanyl]oxyphenyl]butyl]-2-tert-butyl-5-methylphenyl] ditridecyl phosphite;dodecahydrate
CID 160927950
[4-[4,4-bis[5-tert-butyl-4-[dodecoxy-(3-octylphenoxy)phosphanyl]oxy-2-methylphenyl]butan-2-yl]-2-tert-butyl-5-methylphenyl] dodecyl (3-octylphenyl) phosphite
CID 101327314
2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol
CID 162123967
[2-tert-butyl-4-[1-[5-tert-butyl-4-[hydroxy-di(tridecyl)phosphaniumyl]peroxy-2-methylphenyl]butyl]-5-methylphenyl]peroxy-hydroxy-di(tridecyl)phosphanium
CID 172741516
bis(2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol);dihydroxyphosphanyl dihydrogen phosphite;hexane-1,6-diol
CID 157052556

Frequently Asked Questions

What is the IUPAC name of [4-[4,4-bis[5-tert-butyl-2-methyl-4-[trihydroxy(tricosyl)-λ5-phosphanyl]phenyl]butan-2-yl]-2-tert-butyl-5-methylphenyl]-trihydroxy-tricosyl-λ5-phosphane?
The IUPAC name of [4-[4,4-bis[5-tert-butyl-2-methyl-4-[trihydroxy(tricosyl)-λ5-phosphanyl]phenyl]butan-2-yl]-2-tert-butyl-5-methylphenyl]-trihydroxy-tricosyl-λ5-phosphane (CID 174694873) is [4-[4,4-bis[5-tert-butyl-2-methyl-4-[trihydroxy(tricosyl)-λ5-phosphanyl]phenyl]butan-2-yl]-2-tert-butyl-5-methylphenyl]-trihydroxy-tricosyl-λ5-phosphane.
What is the SMILES notation for [4-[4,4-bis[5-tert-butyl-2-methyl-4-[trihydroxy(tricosyl)-λ5-phosphanyl]phenyl]butan-2-yl]-2-tert-butyl-5-methylphenyl]-trihydroxy-tricosyl-λ5-phosphane?
The canonical SMILES for [4-[4,4-bis[5-tert-butyl-2-methyl-4-[trihydroxy(tricosyl)-λ5-phosphanyl]phenyl]butan-2-yl]-2-tert-butyl-5-methylphenyl]-trihydroxy-tricosyl-λ5-phosphane is CCCCCCCCCCCCCCCCCCCCCCCP(O)(O)(O)c1cc(C)c(C(C)CC(c2cc(C(C)(C)C)c(P(O)(O)(O)CCCCCCCCCCCCCCCCCCCCCCC)cc2C)c2cc(C(C)(C)C)c(P(O)(O)(O)CCCCCCCCCCCCCCCCCCCCCCC)cc2C)cc1C(C)(C)C.
What is the InChIKey of [4-[4,4-bis[5-tert-butyl-2-methyl-4-[trihydroxy(tricosyl)-λ5-phosphanyl]phenyl]butan-2-yl]-2-tert-butyl-5-methylphenyl]-trihydroxy-tricosyl-λ5-phosphane?
The InChIKey is RDRLBXROUYHQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C106H199O9P3/c1-17-20-23-26-29-32-35-38-41-44-47-50-53-56-59-62-65-68-71-74-77-80-116(107,108,109)101-84-91(5)94(87-98(101)104(8,9)10)90(4)83-97(95-88-99(105(11,12)13)102(85-92(95)6)117(110,111,112)81-78-75-72-69-66-63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-2)96-89-100(106(14,15)16)103(86-93(96)7)118(113,114,115)82-79-76-73-70-67-64-61-58-55-52-49-46-43-40-37-34-31-28-25-22-19-3/h84-90,97,107-115H,17-83H2,1-16H3.
What are the key properties of [4-[4,4-bis[5-tert-butyl-2-methyl-4-[trihydroxy(tricosyl)-λ5-phosphanyl]phenyl]butan-2-yl]-2-tert-butyl-5-methylphenyl]-trihydroxy-tricosyl-λ5-phosphane?
[4-[4,4-bis[5-tert-butyl-2-methyl-4-[trihydroxy(tricosyl)-λ5-phosphanyl]phenyl]butan-2-yl]-2-tert-butyl-5-methylphenyl]-trihydroxy-tricosyl-λ5-phosphane has a molecular weight of 1710.67 g/mol, XLogP of 32.17, 74 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4,4-bis[5-tert-butyl-2-methyl-4-[trihydroxy(tricosyl)-λ5-phosphanyl]phenyl]butan-2-yl]-2-tert-butyl-5-methylphenyl]-trihydroxy-tricosyl-λ5-phosphane is sourced from PubChem (CID 174694873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).