[2-methyl-1-[2-nitro-4,5-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)phenyl]propyl] N-(3-trimethoxysilylpropyl)carbamate

C31H38F18N2O7Si — CID 132548969

IUPAC[2-methyl-1-[2-nitro-4,5-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)phenyl]propyl] N-(3-trimethoxysilylpropyl)carbamate
SMILESCO[Si](CCCNC(=O)OC(c1cc(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1[N+](=O)[O-])C(C)C)(OC)OC
InChIInChI=1S/C31H38F18N2O7Si/c1-17(2)22(58-23(52)50-13-8-14-59(55-3,56-4)57-5)20-15-18(9-6-11-24(32,33)26(36,37)28(40,41)30(44,45)46)19(16-21(20)51(53)54)10-7-12-25(34,35)27(38,39)29(42,43)31(47,48)49/h15-17,22H,6-14H2,1-5H3,(H,50,52)
InChIKeyVMMNYYWPIIKICH-UHFFFAOYSA-N
MW920.70 g/mol
LogP10.87
Rot. Bonds23

About [2-methyl-1-[2-nitro-4,5-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)phenyl]propyl] N-(3-trimethoxysilylpropyl)carbamate

[2-methyl-1-[2-nitro-4,5-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)phenyl]propyl] N-(3-trimethoxysilylpropyl)carbamate (PubChem CID 132548969) has the molecular formula C31H38F18N2O7Si and a molecular weight of 920.70 g/mol. Its IUPAC name is [2-methyl-1-[2-nitro-4,5-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)phenyl]propyl] N-(3-trimethoxysilylpropyl)carbamate.

Molecular Properties

Compound Name[2-methyl-1-[2-nitro-4,5-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)phenyl]propyl] N-(3-trimethoxysilylpropyl)carbamate
PubChem CID132548969
Molecular FormulaC31H38F18N2O7Si
Molecular Weight920.70 g/mol
Exact Mass920.22
IUPAC Name[2-methyl-1-[2-nitro-4,5-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)phenyl]propyl] N-(3-trimethoxysilylpropyl)carbamate
SMILESCO[Si](CCCNC(=O)OC(c1cc(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1[N+](=O)[O-])C(C)C)(OC)OC
InChIInChI=1S/C31H38F18N2O7Si/c1-17(2)22(58-23(52)50-13-8-14-59(55-3,56-4)57-5)20-15-18(9-6-11-24(32,33)26(36,37)28(40,41)30(44,45)46)19(16-21(20)51(53)54)10-7-12-25(34,35)27(38,39)29(42,43)31(47,48)49/h15-17,22H,6-14H2,1-5H3,(H,50,52)
InChIKeyVMMNYYWPIIKICH-UHFFFAOYSA-N
XLogP10.87
TPSA109.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500920.70
LogP ≤ 510.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-[2-nitro-4,5-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)phenyl]propyl] N-(3-trimethoxysilylpropyl)carbamate?
The IUPAC name of [2-methyl-1-[2-nitro-4,5-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)phenyl]propyl] N-(3-trimethoxysilylpropyl)carbamate (CID 132548969) is [2-methyl-1-[2-nitro-4,5-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)phenyl]propyl] N-(3-trimethoxysilylpropyl)carbamate.
What is the SMILES notation for [2-methyl-1-[2-nitro-4,5-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)phenyl]propyl] N-(3-trimethoxysilylpropyl)carbamate?
The canonical SMILES for [2-methyl-1-[2-nitro-4,5-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)phenyl]propyl] N-(3-trimethoxysilylpropyl)carbamate is CO[Si](CCCNC(=O)OC(c1cc(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1[N+](=O)[O-])C(C)C)(OC)OC.
What is the InChIKey of [2-methyl-1-[2-nitro-4,5-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)phenyl]propyl] N-(3-trimethoxysilylpropyl)carbamate?
The InChIKey is VMMNYYWPIIKICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F18N2O7Si/c1-17(2)22(58-23(52)50-13-8-14-59(55-3,56-4)57-5)20-15-18(9-6-11-24(32,33)26(36,37)28(40,41)30(44,45)46)19(16-21(20)51(53)54)10-7-12-25(34,35)27(38,39)29(42,43)31(47,48)49/h15-17,22H,6-14H2,1-5H3,(H,50,52).
What are the key properties of [2-methyl-1-[2-nitro-4,5-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)phenyl]propyl] N-(3-trimethoxysilylpropyl)carbamate?
[2-methyl-1-[2-nitro-4,5-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)phenyl]propyl] N-(3-trimethoxysilylpropyl)carbamate has a molecular weight of 920.70 g/mol, XLogP of 10.87, 23 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1-[2-nitro-4,5-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)phenyl]propyl] N-(3-trimethoxysilylpropyl)carbamate is sourced from PubChem (CID 132548969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).