[4-[[2,6-bis[3,5-bis(2-ethylhexyl)anthracen-9-yl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]methyl]-2,6-bis[3,5-bis(2-ethylhexyl)anthracen-9-yl]phenyl] acetate

C142H190O4Si — CID 132570675

IUPAC[4-[[2,6-bis[3,5-bis(2-ethylhexyl)anthracen-9-yl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]methyl]-2,6-bis[3,5-bis(2-ethylhexyl)anthracen-9-yl]phenyl] acetate
SMILESCCCCC(CC)Cc1ccc2c(-c3cc(CO[Si](C)(C)C(C)(C)C)cc(-c4c5ccc(CC(CC)CCCC)cc5cc5c(CC(CC)CCCC)cccc45)c3OCc3cc(-c4c5ccc(CC(CC)CCCC)cc5cc5c(CC(CC)CCCC)cccc45)c(OC(C)=O)c(-c4c5ccc(CC(CC)CCCC)cc5cc5c(CC(CC)CCCC)cccc45)c3)c3cccc(CC(CC)CCCC)c3cc2c1
InChIInChI=1S/C142H190O4Si/c1-23-39-51-98(31-9)75-106-67-71-120-116(83-106)91-128-112(79-102(35-13)55-43-27-5)59-47-63-124(128)136(120)132-89-111(96-145-147(21,22)142(18,19)20)90-133(137-121-72-68-107(76-99(32-10)52-40-24-2)84-117(121)92-129-113(60-48-64-125(129)137)80-103(36-14)56-44-28-6)140(132)144-95-110-87-134(138-122-73-69-108(77-100(33-11)53-41-25-3)85-118(122)93-130-114(61-49-65-126(130)138)81-104(37-15)57-45-29-7)141(146-97(17)143)135(88-110)139-123-74-70-109(78-101(34-12)54-42-26-4)86-119(123)94-131-115(62-50-66-127(131)139)82-105(38-16)58-46-30-8/h47-50,59-74,83-94,98-105H,23-46,51-58,75-82,95-96H2,1-22H3
InChIKeyCMFOEKAQNCAVEA-UHFFFAOYSA-N
MW1989.16 g/mol
LogP43.68
Rot. Bonds59

About [4-[[2,6-bis[3,5-bis(2-ethylhexyl)anthracen-9-yl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]methyl]-2,6-bis[3,5-bis(2-ethylhexyl)anthracen-9-yl]phenyl] acetate

[4-[[2,6-bis[3,5-bis(2-ethylhexyl)anthracen-9-yl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]methyl]-2,6-bis[3,5-bis(2-ethylhexyl)anthracen-9-yl]phenyl] acetate (PubChem CID 132570675) has the molecular formula C142H190O4Si and a molecular weight of 1989.16 g/mol. Its IUPAC name is [4-[[2,6-bis[3,5-bis(2-ethylhexyl)anthracen-9-yl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]methyl]-2,6-bis[3,5-bis(2-ethylhexyl)anthracen-9-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[[2,6-bis[3,5-bis(2-ethylhexyl)anthracen-9-yl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]methyl]-2,6-bis[3,5-bis(2-ethylhexyl)anthracen-9-yl]phenyl] acetate
PubChem CID132570675
Molecular FormulaC142H190O4Si
Molecular Weight1989.16 g/mol
Exact Mass1987.44
IUPAC Name[4-[[2,6-bis[3,5-bis(2-ethylhexyl)anthracen-9-yl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]methyl]-2,6-bis[3,5-bis(2-ethylhexyl)anthracen-9-yl]phenyl] acetate
SMILESCCCCC(CC)Cc1ccc2c(-c3cc(CO[Si](C)(C)C(C)(C)C)cc(-c4c5ccc(CC(CC)CCCC)cc5cc5c(CC(CC)CCCC)cccc45)c3OCc3cc(-c4c5ccc(CC(CC)CCCC)cc5cc5c(CC(CC)CCCC)cccc45)c(OC(C)=O)c(-c4c5ccc(CC(CC)CCCC)cc5cc5c(CC(CC)CCCC)cccc45)c3)c3cccc(CC(CC)CCCC)c3cc2c1
InChIInChI=1S/C142H190O4Si/c1-23-39-51-98(31-9)75-106-67-71-120-116(83-106)91-128-112(79-102(35-13)55-43-27-5)59-47-63-124(128)136(120)132-89-111(96-145-147(21,22)142(18,19)20)90-133(137-121-72-68-107(76-99(32-10)52-40-24-2)84-117(121)92-129-113(60-48-64-125(129)137)80-103(36-14)56-44-28-6)140(132)144-95-110-87-134(138-122-73-69-108(77-100(33-11)53-41-25-3)85-118(122)93-130-114(61-49-65-126(130)138)81-104(37-15)57-45-29-7)141(146-97(17)143)135(88-110)139-123-74-70-109(78-101(34-12)54-42-26-4)86-119(123)94-131-115(62-50-66-127(131)139)82-105(38-16)58-46-30-8/h47-50,59-74,83-94,98-105H,23-46,51-58,75-82,95-96H2,1-22H3
InChIKeyCMFOEKAQNCAVEA-UHFFFAOYSA-N
XLogP43.68
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds59
Heavy Atoms147
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001989.16
LogP ≤ 543.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[2,6-bis[3,5-bis(2-ethylhexyl)anthracen-9-yl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]methyl]-2,6-bis[3,5-bis(2-ethylhexyl)anthracen-9-yl]phenyl] acetate?
The IUPAC name of [4-[[2,6-bis[3,5-bis(2-ethylhexyl)anthracen-9-yl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]methyl]-2,6-bis[3,5-bis(2-ethylhexyl)anthracen-9-yl]phenyl] acetate (CID 132570675) is [4-[[2,6-bis[3,5-bis(2-ethylhexyl)anthracen-9-yl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]methyl]-2,6-bis[3,5-bis(2-ethylhexyl)anthracen-9-yl]phenyl] acetate.
What is the SMILES notation for [4-[[2,6-bis[3,5-bis(2-ethylhexyl)anthracen-9-yl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]methyl]-2,6-bis[3,5-bis(2-ethylhexyl)anthracen-9-yl]phenyl] acetate?
The canonical SMILES for [4-[[2,6-bis[3,5-bis(2-ethylhexyl)anthracen-9-yl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]methyl]-2,6-bis[3,5-bis(2-ethylhexyl)anthracen-9-yl]phenyl] acetate is CCCCC(CC)Cc1ccc2c(-c3cc(CO[Si](C)(C)C(C)(C)C)cc(-c4c5ccc(CC(CC)CCCC)cc5cc5c(CC(CC)CCCC)cccc45)c3OCc3cc(-c4c5ccc(CC(CC)CCCC)cc5cc5c(CC(CC)CCCC)cccc45)c(OC(C)=O)c(-c4c5ccc(CC(CC)CCCC)cc5cc5c(CC(CC)CCCC)cccc45)c3)c3cccc(CC(CC)CCCC)c3cc2c1.
What is the InChIKey of [4-[[2,6-bis[3,5-bis(2-ethylhexyl)anthracen-9-yl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]methyl]-2,6-bis[3,5-bis(2-ethylhexyl)anthracen-9-yl]phenyl] acetate?
The InChIKey is CMFOEKAQNCAVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C142H190O4Si/c1-23-39-51-98(31-9)75-106-67-71-120-116(83-106)91-128-112(79-102(35-13)55-43-27-5)59-47-63-124(128)136(120)132-89-111(96-145-147(21,22)142(18,19)20)90-133(137-121-72-68-107(76-99(32-10)52-40-24-2)84-117(121)92-129-113(60-48-64-125(129)137)80-103(36-14)56-44-28-6)140(132)144-95-110-87-134(138-122-73-69-108(77-100(33-11)53-41-25-3)85-118(122)93-130-114(61-49-65-126(130)138)81-104(37-15)57-45-29-7)141(146-97(17)143)135(88-110)139-123-74-70-109(78-101(34-12)54-42-26-4)86-119(123)94-131-115(62-50-66-127(131)139)82-105(38-16)58-46-30-8/h47-50,59-74,83-94,98-105H,23-46,51-58,75-82,95-96H2,1-22H3.
What are the key properties of [4-[[2,6-bis[3,5-bis(2-ethylhexyl)anthracen-9-yl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]methyl]-2,6-bis[3,5-bis(2-ethylhexyl)anthracen-9-yl]phenyl] acetate?
[4-[[2,6-bis[3,5-bis(2-ethylhexyl)anthracen-9-yl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]methyl]-2,6-bis[3,5-bis(2-ethylhexyl)anthracen-9-yl]phenyl] acetate has a molecular weight of 1989.16 g/mol, XLogP of 43.68, 59 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2,6-bis[3,5-bis(2-ethylhexyl)anthracen-9-yl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]methyl]-2,6-bis[3,5-bis(2-ethylhexyl)anthracen-9-yl]phenyl] acetate is sourced from PubChem (CID 132570675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).