[4-(4-octoxyphenyl)phenyl] 2-heptoxy-4-[8-[4,6,8-tris[7-[3-heptoxy-4-[4-(4-octoxyphenyl)phenoxy]carbonylphenoxy]octyl]-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]octan-2-yloxy]benzoate

C172H248O24Si4 — CID 132566077

IUPAC[4-(4-octoxyphenyl)phenyl] 2-heptoxy-4-[8-[4,6,8-tris[7-[3-heptoxy-4-[4-(4-octoxyphenyl)phenoxy]carbonylphenoxy]octyl]-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]octan-2-yloxy]benzoate
SMILESCCCCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc(OC(C)CCCCCC[Si]4(C)O[Si](C)(CCCCCCC(C)Oc5ccc(C(=O)Oc6ccc(-c7ccc(OCCCCCCCC)cc7)cc6)c(OCCCCCCC)c5)O[Si](C)(CCCCCCC(C)Oc5ccc(C(=O)Oc6ccc(-c7ccc(OCCCCCCCC)cc7)cc6)c(OCCCCCCC)c5)O[Si](C)(CCCCCCC(C)Oc5ccc(C(=O)Oc6ccc(-c7ccc(OCCCCCCCC)cc7)cc6)c(OCCCCCCC)c5)O4)cc3OCCCCCCC)cc2)cc1
InChIInChI=1S/C172H248O24Si4/c1-17-25-33-41-53-65-121-177-149-97-81-141(82-98-149)145-89-105-153(106-90-145)189-169(173)161-117-113-157(133-165(161)181-125-69-49-37-29-21-5)185-137(9)77-61-45-57-73-129-197(13)193-198(14,130-74-58-46-62-78-138(10)186-158-114-118-162(166(134-158)182-126-70-50-38-30-22-6)170(174)190-154-107-91-146(92-108-154)142-83-99-150(100-84-142)178-122-66-54-42-34-26-18-2)195-200(16,132-76-60-48-64-80-140(12)188-160-116-120-164(168(136-160)184-128-72-52-40-32-24-8)172(176)192-156-111-95-148(96-112-156)144-87-103-152(104-88-144)180-124-68-56-44-36-28-20-4)196-199(15,194-197)131-75-59-47-63-79-139(11)187-159-115-119-163(167(135-159)183-127-71-51-39-31-23-7)171(175)191-155-109-93-147(94-110-155)143-85-101-151(102-86-143)179-123-67-55-43-35-27-19-3/h81-120,133-140H,17-80,121-132H2,1-16H3
InChIKeyOTNWRVDSBNSOBG-UHFFFAOYSA-N
MW2812.20 g/mol
LogP49.93
Rot. Bonds108

About [4-(4-octoxyphenyl)phenyl] 2-heptoxy-4-[8-[4,6,8-tris[7-[3-heptoxy-4-[4-(4-octoxyphenyl)phenoxy]carbonylphenoxy]octyl]-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]octan-2-yloxy]benzoate

[4-(4-octoxyphenyl)phenyl] 2-heptoxy-4-[8-[4,6,8-tris[7-[3-heptoxy-4-[4-(4-octoxyphenyl)phenoxy]carbonylphenoxy]octyl]-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]octan-2-yloxy]benzoate (PubChem CID 132566077) has the molecular formula C172H248O24Si4 and a molecular weight of 2812.20 g/mol. Its IUPAC name is [4-(4-octoxyphenyl)phenyl] 2-heptoxy-4-[8-[4,6,8-tris[7-[3-heptoxy-4-[4-(4-octoxyphenyl)phenoxy]carbonylphenoxy]octyl]-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]octan-2-yloxy]benzoate.

Molecular Properties

Compound Name[4-(4-octoxyphenyl)phenyl] 2-heptoxy-4-[8-[4,6,8-tris[7-[3-heptoxy-4-[4-(4-octoxyphenyl)phenoxy]carbonylphenoxy]octyl]-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]octan-2-yloxy]benzoate
PubChem CID132566077
Molecular FormulaC172H248O24Si4
Molecular Weight2812.20 g/mol
Exact Mass2809.73
IUPAC Name[4-(4-octoxyphenyl)phenyl] 2-heptoxy-4-[8-[4,6,8-tris[7-[3-heptoxy-4-[4-(4-octoxyphenyl)phenoxy]carbonylphenoxy]octyl]-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]octan-2-yloxy]benzoate
SMILESCCCCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc(OC(C)CCCCCC[Si]4(C)O[Si](C)(CCCCCCC(C)Oc5ccc(C(=O)Oc6ccc(-c7ccc(OCCCCCCCC)cc7)cc6)c(OCCCCCCC)c5)O[Si](C)(CCCCCCC(C)Oc5ccc(C(=O)Oc6ccc(-c7ccc(OCCCCCCCC)cc7)cc6)c(OCCCCCCC)c5)O[Si](C)(CCCCCCC(C)Oc5ccc(C(=O)Oc6ccc(-c7ccc(OCCCCCCCC)cc7)cc6)c(OCCCCCCC)c5)O4)cc3OCCCCCCC)cc2)cc1
InChIInChI=1S/C172H248O24Si4/c1-17-25-33-41-53-65-121-177-149-97-81-141(82-98-149)145-89-105-153(106-90-145)189-169(173)161-117-113-157(133-165(161)181-125-69-49-37-29-21-5)185-137(9)77-61-45-57-73-129-197(13)193-198(14,130-74-58-46-62-78-138(10)186-158-114-118-162(166(134-158)182-126-70-50-38-30-22-6)170(174)190-154-107-91-146(92-108-154)142-83-99-150(100-84-142)178-122-66-54-42-34-26-18-2)195-200(16,132-76-60-48-64-80-140(12)188-160-116-120-164(168(136-160)184-128-72-52-40-32-24-8)172(176)192-156-111-95-148(96-112-156)144-87-103-152(104-88-144)180-124-68-56-44-36-28-20-4)196-199(15,194-197)131-75-59-47-63-79-139(11)187-159-115-119-163(167(135-159)183-127-71-51-39-31-23-7)171(175)191-155-109-93-147(94-110-155)143-85-101-151(102-86-143)179-123-67-55-43-35-27-19-3/h81-120,133-140H,17-80,121-132H2,1-16H3
InChIKeyOTNWRVDSBNSOBG-UHFFFAOYSA-N
XLogP49.93
TPSA252.88 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds108
Heavy Atoms200
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002812.20
LogP ≤ 549.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze [4-(4-octoxyphenyl)phenyl] 2-heptoxy-4-[8-[4,6,8-tris[7-[3-heptoxy-4-[4-(4-octoxyphenyl)phenoxy]carbonylphenoxy]octyl]-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]octan-2-yloxy]benzoate with MolForge

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Related Compounds

[(2R)-octan-2-yl] 4-[4-[4-[6-[2,4,6,8-tetramethyl-4,6,8-tris[6-[4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonylphenoxy]hexyl]-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]hexoxy]benzoyl]oxyphenyl]benzoate
CID 100982290
CID 136778098
CID 136778098
(4-pentoxyphenyl) 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzoate
CID 14669785
[4-(4-octoxyphenyl)phenyl] 4-octan-2-yloxybenzoate
CID 14669812
(4-octan-2-yloxyphenyl) 4-[4-(2-hydroxyethoxy)phenyl]benzoate
CID 70438933
[4-(4-dodecoxyphenyl)phenyl] 3-fluoro-4-octan-2-yloxybenzoate
CID 14401098
(4-decoxyphenyl) 4-[(2S)-hexan-2-yl]oxybenzoate
CID 40737002
[4-[(2R)-octan-2-yl]oxyphenyl] 4-[4-(11-chloro-11-oxoundecoxy)phenyl]benzoate
CID 100914032
[4-[4-(4-methylhexoxy)phenyl]phenyl] 4-[(2R)-octan-2-yl]oxybenzoate
CID 67858794
[4-(4-undecoxyphenyl)phenyl] 4-octoxy-2-(4-prop-2-enoyloxybutoxy)benzoate
CID 102588273
[(2S)-octan-2-yl] 4-[4-[4-[9-[4-[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonylphenoxy]nonoxy]benzoyl]oxyphenyl]benzoate
CID 101213616
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-hexoxyphenyl)benzoate
CID 102103966

Frequently Asked Questions

What is the IUPAC name of [4-(4-octoxyphenyl)phenyl] 2-heptoxy-4-[8-[4,6,8-tris[7-[3-heptoxy-4-[4-(4-octoxyphenyl)phenoxy]carbonylphenoxy]octyl]-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]octan-2-yloxy]benzoate?
The IUPAC name of [4-(4-octoxyphenyl)phenyl] 2-heptoxy-4-[8-[4,6,8-tris[7-[3-heptoxy-4-[4-(4-octoxyphenyl)phenoxy]carbonylphenoxy]octyl]-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]octan-2-yloxy]benzoate (CID 132566077) is [4-(4-octoxyphenyl)phenyl] 2-heptoxy-4-[8-[4,6,8-tris[7-[3-heptoxy-4-[4-(4-octoxyphenyl)phenoxy]carbonylphenoxy]octyl]-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]octan-2-yloxy]benzoate.
What is the SMILES notation for [4-(4-octoxyphenyl)phenyl] 2-heptoxy-4-[8-[4,6,8-tris[7-[3-heptoxy-4-[4-(4-octoxyphenyl)phenoxy]carbonylphenoxy]octyl]-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]octan-2-yloxy]benzoate?
The canonical SMILES for [4-(4-octoxyphenyl)phenyl] 2-heptoxy-4-[8-[4,6,8-tris[7-[3-heptoxy-4-[4-(4-octoxyphenyl)phenoxy]carbonylphenoxy]octyl]-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]octan-2-yloxy]benzoate is CCCCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc(OC(C)CCCCCC[Si]4(C)O[Si](C)(CCCCCCC(C)Oc5ccc(C(=O)Oc6ccc(-c7ccc(OCCCCCCCC)cc7)cc6)c(OCCCCCCC)c5)O[Si](C)(CCCCCCC(C)Oc5ccc(C(=O)Oc6ccc(-c7ccc(OCCCCCCCC)cc7)cc6)c(OCCCCCCC)c5)O[Si](C)(CCCCCCC(C)Oc5ccc(C(=O)Oc6ccc(-c7ccc(OCCCCCCCC)cc7)cc6)c(OCCCCCCC)c5)O4)cc3OCCCCCCC)cc2)cc1.
What is the InChIKey of [4-(4-octoxyphenyl)phenyl] 2-heptoxy-4-[8-[4,6,8-tris[7-[3-heptoxy-4-[4-(4-octoxyphenyl)phenoxy]carbonylphenoxy]octyl]-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]octan-2-yloxy]benzoate?
The InChIKey is OTNWRVDSBNSOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C172H248O24Si4/c1-17-25-33-41-53-65-121-177-149-97-81-141(82-98-149)145-89-105-153(106-90-145)189-169(173)161-117-113-157(133-165(161)181-125-69-49-37-29-21-5)185-137(9)77-61-45-57-73-129-197(13)193-198(14,130-74-58-46-62-78-138(10)186-158-114-118-162(166(134-158)182-126-70-50-38-30-22-6)170(174)190-154-107-91-146(92-108-154)142-83-99-150(100-84-142)178-122-66-54-42-34-26-18-2)195-200(16,132-76-60-48-64-80-140(12)188-160-116-120-164(168(136-160)184-128-72-52-40-32-24-8)172(176)192-156-111-95-148(96-112-156)144-87-103-152(104-88-144)180-124-68-56-44-36-28-20-4)196-199(15,194-197)131-75-59-47-63-79-139(11)187-159-115-119-163(167(135-159)183-127-71-51-39-31-23-7)171(175)191-155-109-93-147(94-110-155)143-85-101-151(102-86-143)179-123-67-55-43-35-27-19-3/h81-120,133-140H,17-80,121-132H2,1-16H3.
What are the key properties of [4-(4-octoxyphenyl)phenyl] 2-heptoxy-4-[8-[4,6,8-tris[7-[3-heptoxy-4-[4-(4-octoxyphenyl)phenoxy]carbonylphenoxy]octyl]-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]octan-2-yloxy]benzoate?
[4-(4-octoxyphenyl)phenyl] 2-heptoxy-4-[8-[4,6,8-tris[7-[3-heptoxy-4-[4-(4-octoxyphenyl)phenoxy]carbonylphenoxy]octyl]-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]octan-2-yloxy]benzoate has a molecular weight of 2812.20 g/mol, XLogP of 49.93, 108 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-octoxyphenyl)phenyl] 2-heptoxy-4-[8-[4,6,8-tris[7-[3-heptoxy-4-[4-(4-octoxyphenyl)phenoxy]carbonylphenoxy]octyl]-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]octan-2-yloxy]benzoate is sourced from PubChem (CID 132566077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).