[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

C112H181O9P3 — CID 101327312

IUPAC[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
SMILESCCCCCCCCCCCOP(Oc1ccc(CCCCCCCC)cc1)Oc1cc(C)c(C(C)CC(c2cc(C(C)(C)C)c(OP(OCCCCCCCCCCC)Oc3ccc(CCCCCCCC)cc3)cc2C)c2cc(C(C)(C)C)c(OP(OCCCCCCCCCCC)Oc3ccc(CCCCCCCC)cc3)cc2C)cc1C(C)(C)C
InChIInChI=1S/C112H181O9P3/c1-20-26-32-38-44-47-50-56-62-80-113-122(116-97-74-68-94(69-75-97)65-59-53-41-35-29-23-4)119-107-84-91(8)100(87-104(107)110(11,12)13)90(7)83-103(101-88-105(111(14,15)16)108(85-92(101)9)120-123(114-81-63-57-51-48-45-39-33-27-21-2)117-98-76-70-95(71-77-98)66-60-54-42-36-30-24-5)102-89-106(112(17,18)19)109(86-93(102)10)121-124(115-82-64-58-52-49-46-40-34-28-22-3)118-99-78-72-96(73-79-99)67-61-55-43-37-31-25-6/h68-79,84-90,103H,20-67,80-83H2,1-19H3
InChIKeyDNTJTSCOAFFZAW-UHFFFAOYSA-N
MW1764.59 g/mol
LogP38.24
Rot. Bonds71

About [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

[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 (PubChem CID 101327312) has the molecular formula C112H181O9P3 and a molecular weight of 1764.59 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID101327312
Molecular FormulaC112H181O9P3
Molecular Weight1764.59 g/mol
Exact Mass1763.29
IUPAC Name[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
SMILESCCCCCCCCCCCOP(Oc1ccc(CCCCCCCC)cc1)Oc1cc(C)c(C(C)CC(c2cc(C(C)(C)C)c(OP(OCCCCCCCCCCC)Oc3ccc(CCCCCCCC)cc3)cc2C)c2cc(C(C)(C)C)c(OP(OCCCCCCCCCCC)Oc3ccc(CCCCCCCC)cc3)cc2C)cc1C(C)(C)C
InChIInChI=1S/C112H181O9P3/c1-20-26-32-38-44-47-50-56-62-80-113-122(116-97-74-68-94(69-75-97)65-59-53-41-35-29-23-4)119-107-84-91(8)100(87-104(107)110(11,12)13)90(7)83-103(101-88-105(111(14,15)16)108(85-92(101)9)120-123(114-81-63-57-51-48-45-39-33-27-21-2)117-98-76-70-95(71-77-98)66-60-54-42-36-30-24-5)102-89-106(112(17,18)19)109(86-93(102)10)121-124(115-82-64-58-52-49-46-40-34-28-22-3)118-99-78-72-96(73-79-99)67-61-55-43-37-31-25-6/h68-79,84-90,103H,20-67,80-83H2,1-19H3
InChIKeyDNTJTSCOAFFZAW-UHFFFAOYSA-N
XLogP38.24
TPSA83.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds71
Heavy Atoms124
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001764.59
LogP ≤ 538.24
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-2-methyl-4-[(4-octylphenoxy)-undecoxyphosphanyl]oxyphenyl]butan-2-yl]-2-tert-butyl-5-methylphenyl] (4-octylphenyl) undecyl phosphite with MolForge

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Related Compounds

[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-[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-4-[dodecoxy-(3-octylphenoxy)phosphanyl]oxy-2-methylphenyl]butan-2-yl]-2-tert-butyl-5-methylphenyl] dodecyl (3-octylphenyl) phosphite
CID 101327314
[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
octyl bis(4-octylphenyl) phosphite
CID 57093552
(4-tert-butylphenyl) didodecyl phosphite
CID 59608946
bis(4-dodecylphenyl) phenyl phosphite
CID 154294931
[2,3-di(nonyl)phenyl] nonyl phenyl phosphite
CID 18964056
butyl bis(2-tert-butylphenyl) phosphite
CID 141233548
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 11-undecoxyundecyl phosphite
CID 101311931
diphenyl 13-tridecoxytridecyl phosphite
CID 101311954

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCCCCCCCCCCOP(Oc1ccc(CCCCCCCC)cc1)Oc1cc(C)c(C(C)CC(c2cc(C(C)(C)C)c(OP(OCCCCCCCCCCC)Oc3ccc(CCCCCCCC)cc3)cc2C)c2cc(C(C)(C)C)c(OP(OCCCCCCCCCCC)Oc3ccc(CCCCCCCC)cc3)cc2C)cc1C(C)(C)C.
What is the InChIKey of [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?
The InChIKey is DNTJTSCOAFFZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C112H181O9P3/c1-20-26-32-38-44-47-50-56-62-80-113-122(116-97-74-68-94(69-75-97)65-59-53-41-35-29-23-4)119-107-84-91(8)100(87-104(107)110(11,12)13)90(7)83-103(101-88-105(111(14,15)16)108(85-92(101)9)120-123(114-81-63-57-51-48-45-39-33-27-21-2)117-98-76-70-95(71-77-98)66-60-54-42-36-30-24-5)102-89-106(112(17,18)19)109(86-93(102)10)121-124(115-82-64-58-52-49-46-40-34-28-22-3)118-99-78-72-96(73-79-99)67-61-55-43-37-31-25-6/h68-79,84-90,103H,20-67,80-83H2,1-19H3.
What are the key properties of [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?
[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 has a molecular weight of 1764.59 g/mol, XLogP of 38.24, 71 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-2-methyl-4-[(4-octylphenoxy)-undecoxyphosphanyl]oxyphenyl]butan-2-yl]-2-tert-butyl-5-methylphenyl] (4-octylphenyl) undecyl phosphite is sourced from PubChem (CID 101327312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).