[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

C115H187O9P3 — CID 101327314

IUPAC[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
SMILESCCCCCCCCCCCCOP(Oc1cccc(CCCCCCCC)c1)Oc1cc(C)c(C(C)CC(c2cc(C(C)(C)C)c(OP(OCCCCCCCCCCCC)Oc3cccc(CCCCCCCC)c3)cc2C)c2cc(C(C)(C)C)c(OP(OCCCCCCCCCCCC)Oc3cccc(CCCCCCCC)c3)cc2C)cc1C(C)(C)C
InChIInChI=1S/C115H187O9P3/c1-20-26-32-38-44-47-50-53-59-65-80-116-125(119-100-77-68-74-97(87-100)71-62-56-41-35-29-23-4)122-110-84-94(8)103(90-107(110)113(11,12)13)93(7)83-106(104-91-108(114(14,15)16)111(85-95(104)9)123-126(117-81-66-60-54-51-48-45-39-33-27-21-2)120-101-78-69-75-98(88-101)72-63-57-42-36-30-24-5)105-92-109(115(17,18)19)112(86-96(105)10)124-127(118-82-67-61-55-52-49-46-40-34-28-22-3)121-102-79-70-76-99(89-102)73-64-58-43-37-31-25-6/h68-70,74-79,84-93,106H,20-67,71-73,80-83H2,1-19H3
InChIKeyFXPYLJFDSPVHMI-UHFFFAOYSA-N
MW1806.67 g/mol
LogP39.41
Rot. Bonds74

About [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

[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 (PubChem CID 101327314) has the molecular formula C115H187O9P3 and a molecular weight of 1806.67 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID101327314
Molecular FormulaC115H187O9P3
Molecular Weight1806.67 g/mol
Exact Mass1805.34
IUPAC Name[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
SMILESCCCCCCCCCCCCOP(Oc1cccc(CCCCCCCC)c1)Oc1cc(C)c(C(C)CC(c2cc(C(C)(C)C)c(OP(OCCCCCCCCCCCC)Oc3cccc(CCCCCCCC)c3)cc2C)c2cc(C(C)(C)C)c(OP(OCCCCCCCCCCCC)Oc3cccc(CCCCCCCC)c3)cc2C)cc1C(C)(C)C
InChIInChI=1S/C115H187O9P3/c1-20-26-32-38-44-47-50-53-59-65-80-116-125(119-100-77-68-74-97(87-100)71-62-56-41-35-29-23-4)122-110-84-94(8)103(90-107(110)113(11,12)13)93(7)83-106(104-91-108(114(14,15)16)111(85-95(104)9)123-126(117-81-66-60-54-51-48-45-39-33-27-21-2)120-101-78-69-75-98(88-101)72-63-57-42-36-30-24-5)105-92-109(115(17,18)19)112(86-96(105)10)124-127(118-82-67-61-55-52-49-46-40-34-28-22-3)121-102-79-70-76-99(89-102)73-64-58-43-37-31-25-6/h68-70,74-79,84-93,106H,20-67,71-73,80-83H2,1-19H3
InChIKeyFXPYLJFDSPVHMI-UHFFFAOYSA-N
XLogP39.41
TPSA83.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds74
Heavy Atoms127
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001806.67
LogP ≤ 539.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

[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-[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-[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-[trideca-1,3,5,7,9,11-hexaynoxy(tridecoxy)phosphanyl]oxyphenyl]butyl]-2-tert-butyl-5-methylphenyl] ditridecyl phosphite;dodecahydrate
CID 160927950
[2,3-di(nonyl)phenyl] nonyl phenyl phosphite
CID 18964056
octyl bis(4-octylphenyl) phosphite
CID 57093552
(2,3-ditert-butylphenyl) didodecyl phosphite
CID 20512200
2-bis(2-butan-2-ylphenoxy)phosphanyloxyethyl bis(2-butan-2-ylphenyl) phosphite;bis(2,4-ditert-butyl-6-methylphenyl) ethyl phosphite;3-diphenoxyphosphanyloxypropyl diphenyl phosphite;tris(2-butan-2-ylphenyl) phosphite
CID 167641823
diphenyl 13-tridecoxytridecyl phosphite
CID 101311954
1-hexyl-3-propan-2-yloxybenzene
CID 159994008
diphenyl 11-undecoxyundecyl phosphite
CID 101311931
butyl bis(2-tert-butylphenyl) phosphite
CID 141233548

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCCCCCCCCCCCOP(Oc1cccc(CCCCCCCC)c1)Oc1cc(C)c(C(C)CC(c2cc(C(C)(C)C)c(OP(OCCCCCCCCCCCC)Oc3cccc(CCCCCCCC)c3)cc2C)c2cc(C(C)(C)C)c(OP(OCCCCCCCCCCCC)Oc3cccc(CCCCCCCC)c3)cc2C)cc1C(C)(C)C.
What is the InChIKey of [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?
The InChIKey is FXPYLJFDSPVHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C115H187O9P3/c1-20-26-32-38-44-47-50-53-59-65-80-116-125(119-100-77-68-74-97(87-100)71-62-56-41-35-29-23-4)122-110-84-94(8)103(90-107(110)113(11,12)13)93(7)83-106(104-91-108(114(14,15)16)111(85-95(104)9)123-126(117-81-66-60-54-51-48-45-39-33-27-21-2)120-101-78-69-75-98(88-101)72-63-57-42-36-30-24-5)105-92-109(115(17,18)19)112(86-96(105)10)124-127(118-82-67-61-55-52-49-46-40-34-28-22-3)121-102-79-70-76-99(89-102)73-64-58-43-37-31-25-6/h68-70,74-79,84-93,106H,20-67,71-73,80-83H2,1-19H3.
What are the key properties of [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?
[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 has a molecular weight of 1806.67 g/mol, XLogP of 39.41, 74 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 101327314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).