4-[[3,5,7,9,11,13,15-heptakis[[(4-carboxyphenyl)-dimethylsilyl]oxy]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]oxy-dimethylsilyl]benzoic acid

C72H88O36Si16 — CID 102520985

IUPAC4-[[3,5,7,9,11,13,15-heptakis[[(4-carboxyphenyl)-dimethylsilyl]oxy]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]oxy-dimethylsilyl]benzoic acid
SMILESC[Si](C)(O[Si]12O[Si]3(O[Si](C)(C)c4ccc(C(=O)O)cc4)O[Si]4(O[Si](C)(C)c5ccc(C(=O)O)cc5)O[Si](O[Si](C)(C)c5ccc(C(=O)O)cc5)(O1)O[Si]1(O[Si](C)(C)c5ccc(C(=O)O)cc5)O[Si](O[Si](C)(C)c5ccc(C(=O)O)cc5)(O2)O[Si](O[Si](C)(C)c2ccc(C(=O)O)cc2)(O3)O[Si](O[Si](C)(C)c2ccc(C(=O)O)cc2)(O4)O1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C72H88O36Si16/c1-109(2,57-33-17-49(18-34-57)65(73)74)89-117-97-118(90-110(3,4)58-35-19-50(20-36-58)66(75)76)100-121(93-113(9,10)61-41-25-53(26-42-61)69(81)82)102-119(98-117,91-111(5,6)59-37-21-51(22-38-59)67(77)78)104-123(95-115(13,14)63-45-29-55(30-46-63)71(85)86)105-120(99-117,92-112(7,8)60-39-23-52(24-40-60)68(79)80)103-122(101-118,94-114(11,12)62-43-27-54(28-44-62)70(83)84)107-124(106-121,108-123)96-116(15,16)64-47-31-56(32-48-64)72(87)88/h17-48H,1-16H3,(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88)
InChIKeyUEXUGRSPWVNAGA-UHFFFAOYSA-N
MW1978.84 g/mol
LogP6.36
Rot. Bonds32

About 4-[[3,5,7,9,11,13,15-heptakis[[(4-carboxyphenyl)-dimethylsilyl]oxy]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]oxy-dimethylsilyl]benzoic acid

4-[[3,5,7,9,11,13,15-heptakis[[(4-carboxyphenyl)-dimethylsilyl]oxy]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]oxy-dimethylsilyl]benzoic acid (PubChem CID 102520985) has the molecular formula C72H88O36Si16 and a molecular weight of 1978.84 g/mol. Its IUPAC name is 4-[[3,5,7,9,11,13,15-heptakis[[(4-carboxyphenyl)-dimethylsilyl]oxy]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]oxy-dimethylsilyl]benzoic acid.

Molecular Properties

Compound Name4-[[3,5,7,9,11,13,15-heptakis[[(4-carboxyphenyl)-dimethylsilyl]oxy]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]oxy-dimethylsilyl]benzoic acid
PubChem CID102520985
Molecular FormulaC72H88O36Si16
Molecular Weight1978.84 g/mol
Exact Mass1976.14
IUPAC Name4-[[3,5,7,9,11,13,15-heptakis[[(4-carboxyphenyl)-dimethylsilyl]oxy]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]oxy-dimethylsilyl]benzoic acid
SMILESC[Si](C)(O[Si]12O[Si]3(O[Si](C)(C)c4ccc(C(=O)O)cc4)O[Si]4(O[Si](C)(C)c5ccc(C(=O)O)cc5)O[Si](O[Si](C)(C)c5ccc(C(=O)O)cc5)(O1)O[Si]1(O[Si](C)(C)c5ccc(C(=O)O)cc5)O[Si](O[Si](C)(C)c5ccc(C(=O)O)cc5)(O2)O[Si](O[Si](C)(C)c2ccc(C(=O)O)cc2)(O3)O[Si](O[Si](C)(C)c2ccc(C(=O)O)cc2)(O4)O1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C72H88O36Si16/c1-109(2,57-33-17-49(18-34-57)65(73)74)89-117-97-118(90-110(3,4)58-35-19-50(20-36-58)66(75)76)100-121(93-113(9,10)61-41-25-53(26-42-61)69(81)82)102-119(98-117,91-111(5,6)59-37-21-51(22-38-59)67(77)78)104-123(95-115(13,14)63-45-29-55(30-46-63)71(85)86)105-120(99-117,92-112(7,8)60-39-23-52(24-40-60)68(79)80)103-122(101-118,94-114(11,12)62-43-27-54(28-44-62)70(83)84)107-124(106-121,108-123)96-116(15,16)64-47-31-56(32-48-64)72(87)88/h17-48H,1-16H3,(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88)
InChIKeyUEXUGRSPWVNAGA-UHFFFAOYSA-N
XLogP6.36
TPSA483.00 Ų
H-Bond Donors8
H-Bond Acceptors28
Rotatable Bonds32
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001978.84
LogP ≤ 56.36
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze 4-[[3,5,7,9,11,13,15-heptakis[[(4-carboxyphenyl)-dimethylsilyl]oxy]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]oxy-dimethylsilyl]benzoic acid with MolForge

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Related Compounds

Benzoic acid, 2-iodo-, diphenylsilylene ester
CID 3075959
2,2'-(Diphenylsilanediyl)bis(4-iodobenzoic acid)
CID 3075960
Benzoic acid, 3-iodo-, diphenylsilylene ester
CID 3075970
4-(Triphenylsilyl)benzoic acid
CID 224225
Benzoic acid, 4,4'-(1,1,3,3-tetramethyl-1,3-disiloxanediyl)bis-
CID 519509
Tetrakis(4-carboxyphenyl)silane
CID 12729347
4,4'-(Diphenylsilanediyl)dibenzoic acid
CID 13249356
4-[(4-Carboxyphenyl)-methyl-trimethylsilyloxysilyl]benzoic acid
CID 22614160
[Diacetyloxy(ethenyl)silyl] acetate;[diacetyloxy(ethyl)silyl] acetate;[diacetyloxy(methyl)silyl] acetate;[diacetyloxy(phenyl)silyl] acetate;[dibenzoyloxy(3,3,3-trifluoropropyl)silyl] benzoate;tris(pentane)
CID 161183427
4-[(E)-2-(1-methyl-2,3,4,5-tetraphenylsilol-1-yl)ethenyl]benzoic acid
CID 57522731
4-[(Z)-1,2-bis(1-methyl-2,3,4,5-tetraphenylsilol-1-yl)ethenyl]benzoic acid
CID 57522732
1,3-Dimethyl-1,3-diphenyl-1,3-bis(p-carboxy-phenyl)disiloxane
CID 85808119

Frequently Asked Questions

What is the IUPAC name of 4-[[3,5,7,9,11,13,15-heptakis[[(4-carboxyphenyl)-dimethylsilyl]oxy]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]oxy-dimethylsilyl]benzoic acid?
The IUPAC name of 4-[[3,5,7,9,11,13,15-heptakis[[(4-carboxyphenyl)-dimethylsilyl]oxy]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]oxy-dimethylsilyl]benzoic acid (CID 102520985) is 4-[[3,5,7,9,11,13,15-heptakis[[(4-carboxyphenyl)-dimethylsilyl]oxy]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]oxy-dimethylsilyl]benzoic acid.
What is the SMILES notation for 4-[[3,5,7,9,11,13,15-heptakis[[(4-carboxyphenyl)-dimethylsilyl]oxy]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]oxy-dimethylsilyl]benzoic acid?
The canonical SMILES for 4-[[3,5,7,9,11,13,15-heptakis[[(4-carboxyphenyl)-dimethylsilyl]oxy]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]oxy-dimethylsilyl]benzoic acid is C[Si](C)(O[Si]12O[Si]3(O[Si](C)(C)c4ccc(C(=O)O)cc4)O[Si]4(O[Si](C)(C)c5ccc(C(=O)O)cc5)O[Si](O[Si](C)(C)c5ccc(C(=O)O)cc5)(O1)O[Si]1(O[Si](C)(C)c5ccc(C(=O)O)cc5)O[Si](O[Si](C)(C)c5ccc(C(=O)O)cc5)(O2)O[Si](O[Si](C)(C)c2ccc(C(=O)O)cc2)(O3)O[Si](O[Si](C)(C)c2ccc(C(=O)O)cc2)(O4)O1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[3,5,7,9,11,13,15-heptakis[[(4-carboxyphenyl)-dimethylsilyl]oxy]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]oxy-dimethylsilyl]benzoic acid?
The InChIKey is UEXUGRSPWVNAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H88O36Si16/c1-109(2,57-33-17-49(18-34-57)65(73)74)89-117-97-118(90-110(3,4)58-35-19-50(20-36-58)66(75)76)100-121(93-113(9,10)61-41-25-53(26-42-61)69(81)82)102-119(98-117,91-111(5,6)59-37-21-51(22-38-59)67(77)78)104-123(95-115(13,14)63-45-29-55(30-46-63)71(85)86)105-120(99-117,92-112(7,8)60-39-23-52(24-40-60)68(79)80)103-122(101-118,94-114(11,12)62-43-27-54(28-44-62)70(83)84)107-124(106-121,108-123)96-116(15,16)64-47-31-56(32-48-64)72(87)88/h17-48H,1-16H3,(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88).
What are the key properties of 4-[[3,5,7,9,11,13,15-heptakis[[(4-carboxyphenyl)-dimethylsilyl]oxy]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]oxy-dimethylsilyl]benzoic acid?
4-[[3,5,7,9,11,13,15-heptakis[[(4-carboxyphenyl)-dimethylsilyl]oxy]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]oxy-dimethylsilyl]benzoic acid has a molecular weight of 1978.84 g/mol, XLogP of 6.36, 32 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,5,7,9,11,13,15-heptakis[[(4-carboxyphenyl)-dimethylsilyl]oxy]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]oxy-dimethylsilyl]benzoic acid is sourced from PubChem (CID 102520985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).