tris(4-hexadecoxyphenyl)-[(3,4,5-trimethoxy-2-nitrophenyl)methoxy]silane

C76H123NO9Si — CID 22342079

IUPACtris(4-hexadecoxyphenyl)-[(3,4,5-trimethoxy-2-nitrophenyl)methoxy]silane
SMILESCCCCCCCCCCCCCCCCOc1ccc([Si](OCc2cc(OC)c(OC)c(OC)c2[N+](=O)[O-])(c2ccc(OCCCCCCCCCCCCCCCC)cc2)c2ccc(OCCCCCCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C76H123NO9Si/c1-7-10-13-16-19-22-25-28-31-34-37-40-43-46-61-83-67-49-55-70(56-50-67)87(86-65-66-64-73(80-4)75(81-5)76(82-6)74(66)77(78)79,71-57-51-68(52-58-71)84-62-47-44-41-38-35-32-29-26-23-20-17-14-11-8-2)72-59-53-69(54-60-72)85-63-48-45-42-39-36-33-30-27-24-21-18-15-12-9-3/h49-60,64H,7-48,61-63,65H2,1-6H3
InChIKeyXXYXYAFSGWWDGG-UHFFFAOYSA-N
MW1222.90 g/mol
LogP21.38
Rot. Bonds58

About tris(4-hexadecoxyphenyl)-[(3,4,5-trimethoxy-2-nitrophenyl)methoxy]silane

tris(4-hexadecoxyphenyl)-[(3,4,5-trimethoxy-2-nitrophenyl)methoxy]silane (PubChem CID 22342079) has the molecular formula C76H123NO9Si and a molecular weight of 1222.90 g/mol. Its IUPAC name is tris(4-hexadecoxyphenyl)-[(3,4,5-trimethoxy-2-nitrophenyl)methoxy]silane.

Molecular Properties

Compound Nametris(4-hexadecoxyphenyl)-[(3,4,5-trimethoxy-2-nitrophenyl)methoxy]silane
PubChem CID22342079
Molecular FormulaC76H123NO9Si
Molecular Weight1222.90 g/mol
Exact Mass1221.90
IUPAC Nametris(4-hexadecoxyphenyl)-[(3,4,5-trimethoxy-2-nitrophenyl)methoxy]silane
SMILESCCCCCCCCCCCCCCCCOc1ccc([Si](OCc2cc(OC)c(OC)c(OC)c2[N+](=O)[O-])(c2ccc(OCCCCCCCCCCCCCCCC)cc2)c2ccc(OCCCCCCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C76H123NO9Si/c1-7-10-13-16-19-22-25-28-31-34-37-40-43-46-61-83-67-49-55-70(56-50-67)87(86-65-66-64-73(80-4)75(81-5)76(82-6)74(66)77(78)79,71-57-51-68(52-58-71)84-62-47-44-41-38-35-32-29-26-23-20-17-14-11-8-2)72-59-53-69(54-60-72)85-63-48-45-42-39-36-33-30-27-24-21-18-15-12-9-3/h49-60,64H,7-48,61-63,65H2,1-6H3
InChIKeyXXYXYAFSGWWDGG-UHFFFAOYSA-N
XLogP21.38
TPSA107.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds58
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001222.90
LogP ≤ 521.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

1-nitro-4-octadecoxybenzene
CID 4258205
3,4,5-trimethoxy-2-nitro-N-nonylbenzamide
CID 46549879
4-[(3,4-dimethoxy-2-nitrophenyl)methoxy]butyl-trimethoxysilane
CID 89253844
N'-(4-butoxy-3-methoxybenzoyl)-3,4,5-trimethoxy-2-nitrobenzohydrazide
CID 24514989
1,3-dimethyl-2-nitro-5-octoxybenzene
CID 18519339
3-butoxy-5-methoxy-4-nitrophenol
CID 71221076
N-butyl-3,4,5-trimethoxy-2-nitrobenzamide
CID 36711009
4-hexoxy-N'-[2-(3,4,5-trimethoxyphenyl)acetyl]benzohydrazide
CID 24677365
5-(hexoxymethyl)-1,2,3-trimethoxybenzene
CID 54336542
2-nitro-1,3-dioctoxybenzene
CID 537243
1-methoxy-4-tetradecoxybenzene
CID 91712423
1,4-di(tetradecoxy)benzene
CID 57023723

Frequently Asked Questions

What is the IUPAC name of tris(4-hexadecoxyphenyl)-[(3,4,5-trimethoxy-2-nitrophenyl)methoxy]silane?
The IUPAC name of tris(4-hexadecoxyphenyl)-[(3,4,5-trimethoxy-2-nitrophenyl)methoxy]silane (CID 22342079) is tris(4-hexadecoxyphenyl)-[(3,4,5-trimethoxy-2-nitrophenyl)methoxy]silane.
What is the SMILES notation for tris(4-hexadecoxyphenyl)-[(3,4,5-trimethoxy-2-nitrophenyl)methoxy]silane?
The canonical SMILES for tris(4-hexadecoxyphenyl)-[(3,4,5-trimethoxy-2-nitrophenyl)methoxy]silane is CCCCCCCCCCCCCCCCOc1ccc([Si](OCc2cc(OC)c(OC)c(OC)c2[N+](=O)[O-])(c2ccc(OCCCCCCCCCCCCCCCC)cc2)c2ccc(OCCCCCCCCCCCCCCCC)cc2)cc1.
What is the InChIKey of tris(4-hexadecoxyphenyl)-[(3,4,5-trimethoxy-2-nitrophenyl)methoxy]silane?
The InChIKey is XXYXYAFSGWWDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H123NO9Si/c1-7-10-13-16-19-22-25-28-31-34-37-40-43-46-61-83-67-49-55-70(56-50-67)87(86-65-66-64-73(80-4)75(81-5)76(82-6)74(66)77(78)79,71-57-51-68(52-58-71)84-62-47-44-41-38-35-32-29-26-23-20-17-14-11-8-2)72-59-53-69(54-60-72)85-63-48-45-42-39-36-33-30-27-24-21-18-15-12-9-3/h49-60,64H,7-48,61-63,65H2,1-6H3.
What are the key properties of tris(4-hexadecoxyphenyl)-[(3,4,5-trimethoxy-2-nitrophenyl)methoxy]silane?
tris(4-hexadecoxyphenyl)-[(3,4,5-trimethoxy-2-nitrophenyl)methoxy]silane has a molecular weight of 1222.90 g/mol, XLogP of 21.38, 58 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-hexadecoxyphenyl)-[(3,4,5-trimethoxy-2-nitrophenyl)methoxy]silane is sourced from PubChem (CID 22342079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).