methanol;[2-methyl-1-[2-nitro-4,5-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]propyl] hexanoate;[2-methyl-1-[2-nitro-4,5-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]propyl] 5-[methoxy-di(propan-2-yl)silyl]pentanoate

C69H92F36N2O16Si — CID 161294466

IUPACmethanol;[2-methyl-1-[2-nitro-4,5-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]propyl] hexanoate;[2-methyl-1-[2-nitro-4,5-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]propyl] 5-[methoxy-di(propan-2-yl)silyl]pentanoate
SMILESCCCCCC(=O)OC(c1cc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1[N+](=O)[O-])C(C)C.CO.CO.CO.CO[Si](CCCCC(=O)OC(c1cc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1[N+](=O)[O-])C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C36H47F18NO7Si.C30H33F18NO6.3CH4O/c1-20(2)28(62-27(56)12-8-9-17-63(59-7,21(3)4)22(5)6)23-18-25(60-15-10-13-29(37,38)31(41,42)33(45,46)35(49,50)51)26(19-24(23)55(57)58)61-16-11-14-30(39,40)32(43,44)34(47,48)36(52,53)54;1-4-5-6-9-21(50)55-22(16(2)3)17-14-19(53-12-7-10-23(31,32)25(35,36)27(39,40)29(43,44)45)20(15-18(17)49(51)52)54-13-8-11-24(33,34)26(37,38)28(41,42)30(46,47)48;3*1-2/h18-22,28H,8-17H2,1-7H3;14-16,22H,4-13H2,1-3H3;3*2H,1H3
InChIKeyVGUDOBHSMTTYDU-UHFFFAOYSA-N
MW1917.51 g/mol
LogP24.17
Rot. Bonds48

About methanol;[2-methyl-1-[2-nitro-4,5-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]propyl] hexanoate;[2-methyl-1-[2-nitro-4,5-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]propyl] 5-[methoxy-di(propan-2-yl)silyl]pentanoate

methanol;[2-methyl-1-[2-nitro-4,5-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]propyl] hexanoate;[2-methyl-1-[2-nitro-4,5-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]propyl] 5-[methoxy-di(propan-2-yl)silyl]pentanoate (PubChem CID 161294466) has the molecular formula C69H92F36N2O16Si and a molecular weight of 1917.51 g/mol. Its IUPAC name is methanol;[2-methyl-1-[2-nitro-4,5-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]propyl] hexanoate;[2-methyl-1-[2-nitro-4,5-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]propyl] 5-[methoxy-di(propan-2-yl)silyl]pentanoate.

Molecular Properties

Compound Namemethanol;[2-methyl-1-[2-nitro-4,5-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]propyl] hexanoate;[2-methyl-1-[2-nitro-4,5-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]propyl] 5-[methoxy-di(propan-2-yl)silyl]pentanoate
PubChem CID161294466
Molecular FormulaC69H92F36N2O16Si
Molecular Weight1917.51 g/mol
Exact Mass1916.56
IUPAC Namemethanol;[2-methyl-1-[2-nitro-4,5-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]propyl] hexanoate;[2-methyl-1-[2-nitro-4,5-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]propyl] 5-[methoxy-di(propan-2-yl)silyl]pentanoate
SMILESCCCCCC(=O)OC(c1cc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1[N+](=O)[O-])C(C)C.CO.CO.CO.CO[Si](CCCCC(=O)OC(c1cc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1[N+](=O)[O-])C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C36H47F18NO7Si.C30H33F18NO6.3CH4O/c1-20(2)28(62-27(56)12-8-9-17-63(59-7,21(3)4)22(5)6)23-18-25(60-15-10-13-29(37,38)31(41,42)33(45,46)35(49,50)51)26(19-24(23)55(57)58)61-16-11-14-30(39,40)32(43,44)34(47,48)36(52,53)54;1-4-5-6-9-21(50)55-22(16(2)3)17-14-19(53-12-7-10-23(31,32)25(35,36)27(39,40)29(43,44)45)20(15-18(17)49(51)52)54-13-8-11-24(33,34)26(37,38)28(41,42)30(46,47)48;3*1-2/h18-22,28H,8-17H2,1-7H3;14-16,22H,4-13H2,1-3H3;3*2H,1H3
InChIKeyVGUDOBHSMTTYDU-UHFFFAOYSA-N
XLogP24.17
TPSA245.72 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds48
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001917.51
LogP ≤ 524.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

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'}

Analyze methanol;[2-methyl-1-[2-nitro-4,5-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]propyl] hexanoate;[2-methyl-1-[2-nitro-4,5-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]propyl] 5-[methoxy-di(propan-2-yl)silyl]pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methanol;[2-methyl-1-[2-nitro-4,5-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]propyl] hexanoate;[2-methyl-1-[2-nitro-4,5-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]propyl] 5-[methoxy-di(propan-2-yl)silyl]pentanoate?
The IUPAC name of methanol;[2-methyl-1-[2-nitro-4,5-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]propyl] hexanoate;[2-methyl-1-[2-nitro-4,5-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]propyl] 5-[methoxy-di(propan-2-yl)silyl]pentanoate (CID 161294466) is methanol;[2-methyl-1-[2-nitro-4,5-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]propyl] hexanoate;[2-methyl-1-[2-nitro-4,5-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]propyl] 5-[methoxy-di(propan-2-yl)silyl]pentanoate.
What is the SMILES notation for methanol;[2-methyl-1-[2-nitro-4,5-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]propyl] hexanoate;[2-methyl-1-[2-nitro-4,5-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]propyl] 5-[methoxy-di(propan-2-yl)silyl]pentanoate?
The canonical SMILES for methanol;[2-methyl-1-[2-nitro-4,5-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]propyl] hexanoate;[2-methyl-1-[2-nitro-4,5-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]propyl] 5-[methoxy-di(propan-2-yl)silyl]pentanoate is CCCCCC(=O)OC(c1cc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1[N+](=O)[O-])C(C)C.CO.CO.CO.CO[Si](CCCCC(=O)OC(c1cc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1[N+](=O)[O-])C(C)C)(C(C)C)C(C)C.
What is the InChIKey of methanol;[2-methyl-1-[2-nitro-4,5-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]propyl] hexanoate;[2-methyl-1-[2-nitro-4,5-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]propyl] 5-[methoxy-di(propan-2-yl)silyl]pentanoate?
The InChIKey is VGUDOBHSMTTYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47F18NO7Si.C30H33F18NO6.3CH4O/c1-20(2)28(62-27(56)12-8-9-17-63(59-7,21(3)4)22(5)6)23-18-25(60-15-10-13-29(37,38)31(41,42)33(45,46)35(49,50)51)26(19-24(23)55(57)58)61-16-11-14-30(39,40)32(43,44)34(47,48)36(52,53)54;1-4-5-6-9-21(50)55-22(16(2)3)17-14-19(53-12-7-10-23(31,32)25(35,36)27(39,40)29(43,44)45)20(15-18(17)49(51)52)54-13-8-11-24(33,34)26(37,38)28(41,42)30(46,47)48;3*1-2/h18-22,28H,8-17H2,1-7H3;14-16,22H,4-13H2,1-3H3;3*2H,1H3.
What are the key properties of methanol;[2-methyl-1-[2-nitro-4,5-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]propyl] hexanoate;[2-methyl-1-[2-nitro-4,5-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]propyl] 5-[methoxy-di(propan-2-yl)silyl]pentanoate?
methanol;[2-methyl-1-[2-nitro-4,5-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]propyl] hexanoate;[2-methyl-1-[2-nitro-4,5-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]propyl] 5-[methoxy-di(propan-2-yl)silyl]pentanoate has a molecular weight of 1917.51 g/mol, XLogP of 24.17, 48 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;[2-methyl-1-[2-nitro-4,5-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]propyl] hexanoate;[2-methyl-1-[2-nitro-4,5-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]propyl] 5-[methoxy-di(propan-2-yl)silyl]pentanoate is sourced from PubChem (CID 161294466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).