N-[[4-[(E)-2-[4-[(E)-2-[2,5-dibutoxy-4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]-2-ethylphenyl]diazenyl]-N-[[4-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)phenyl]methyl]propan-1-amine

C56H59F9N4O4 — CID 11228514

IUPACN-[[4-[(E)-2-[4-[(E)-2-[2,5-dibutoxy-4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]-2-ethylphenyl]diazenyl]-N-[[4-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)phenyl]methyl]propan-1-amine
SMILESCCCCOc1cc(/C=C/c2ccc([N+](=O)[O-])cc2)c(OCCCC)cc1/C=C/c1ccc(/C=C/c2ccc(/N=N/N(CCC)Cc3ccc(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3)c(CC)c2)cc1
InChIInChI=1S/C56H59F9N4O4/c1-5-9-34-72-51-38-48(27-22-42-23-28-49(29-24-42)69(70)71)52(73-35-10-6-2)37-47(51)26-21-41-13-11-40(12-14-41)15-18-44-25-30-50(46(8-4)36-44)66-67-68(33-7-3)39-45-19-16-43(17-20-45)31-32-53(57,58)54(59,60)55(61,62)56(63,64)65/h11-30,36-38H,5-10,31-35,39H2,1-4H3/b18-15+,26-21+,27-22+,67-66+
InChIKeyRSMIMLHUPAWRPU-WFLPAQCFSA-N
MW1023.09 g/mol
LogP17.34
Rot. Bonds27

About N-[[4-[(E)-2-[4-[(E)-2-[2,5-dibutoxy-4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]-2-ethylphenyl]diazenyl]-N-[[4-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)phenyl]methyl]propan-1-amine

N-[[4-[(E)-2-[4-[(E)-2-[2,5-dibutoxy-4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]-2-ethylphenyl]diazenyl]-N-[[4-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)phenyl]methyl]propan-1-amine (PubChem CID 11228514) has the molecular formula C56H59F9N4O4 and a molecular weight of 1023.09 g/mol. Its IUPAC name is N-[[4-[(E)-2-[4-[(E)-2-[2,5-dibutoxy-4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]-2-ethylphenyl]diazenyl]-N-[[4-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-[(E)-2-[4-[(E)-2-[2,5-dibutoxy-4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]-2-ethylphenyl]diazenyl]-N-[[4-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)phenyl]methyl]propan-1-amine
PubChem CID11228514
Molecular FormulaC56H59F9N4O4
Molecular Weight1023.09 g/mol
Exact Mass1022.44
IUPAC NameN-[[4-[(E)-2-[4-[(E)-2-[2,5-dibutoxy-4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]-2-ethylphenyl]diazenyl]-N-[[4-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)phenyl]methyl]propan-1-amine
SMILESCCCCOc1cc(/C=C/c2ccc([N+](=O)[O-])cc2)c(OCCCC)cc1/C=C/c1ccc(/C=C/c2ccc(/N=N/N(CCC)Cc3ccc(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3)c(CC)c2)cc1
InChIInChI=1S/C56H59F9N4O4/c1-5-9-34-72-51-38-48(27-22-42-23-28-49(29-24-42)69(70)71)52(73-35-10-6-2)37-47(51)26-21-41-13-11-40(12-14-41)15-18-44-25-30-50(46(8-4)36-44)66-67-68(33-7-3)39-45-19-16-43(17-20-45)31-32-53(57,58)54(59,60)55(61,62)56(63,64)65/h11-30,36-38H,5-10,31-35,39H2,1-4H3/b18-15+,26-21+,27-22+,67-66+
InChIKeyRSMIMLHUPAWRPU-WFLPAQCFSA-N
XLogP17.34
TPSA89.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001023.09
LogP ≤ 517.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(E)-2-[4-[(E)-2-[2,5-dibutoxy-4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]-2-ethylphenyl]diazenyl]-N-[[4-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-[(E)-2-[4-[(E)-2-[2,5-dibutoxy-4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]-2-ethylphenyl]diazenyl]-N-[[4-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)phenyl]methyl]propan-1-amine (CID 11228514) is N-[[4-[(E)-2-[4-[(E)-2-[2,5-dibutoxy-4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]-2-ethylphenyl]diazenyl]-N-[[4-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-[(E)-2-[4-[(E)-2-[2,5-dibutoxy-4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]-2-ethylphenyl]diazenyl]-N-[[4-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-[(E)-2-[4-[(E)-2-[2,5-dibutoxy-4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]-2-ethylphenyl]diazenyl]-N-[[4-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)phenyl]methyl]propan-1-amine is CCCCOc1cc(/C=C/c2ccc([N+](=O)[O-])cc2)c(OCCCC)cc1/C=C/c1ccc(/C=C/c2ccc(/N=N/N(CCC)Cc3ccc(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3)c(CC)c2)cc1.
What is the InChIKey of N-[[4-[(E)-2-[4-[(E)-2-[2,5-dibutoxy-4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]-2-ethylphenyl]diazenyl]-N-[[4-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)phenyl]methyl]propan-1-amine?
The InChIKey is RSMIMLHUPAWRPU-WFLPAQCFSA-N. The full InChI is InChI=1S/C56H59F9N4O4/c1-5-9-34-72-51-38-48(27-22-42-23-28-49(29-24-42)69(70)71)52(73-35-10-6-2)37-47(51)26-21-41-13-11-40(12-14-41)15-18-44-25-30-50(46(8-4)36-44)66-67-68(33-7-3)39-45-19-16-43(17-20-45)31-32-53(57,58)54(59,60)55(61,62)56(63,64)65/h11-30,36-38H,5-10,31-35,39H2,1-4H3/b18-15+,26-21+,27-22+,67-66+.
What are the key properties of N-[[4-[(E)-2-[4-[(E)-2-[2,5-dibutoxy-4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]-2-ethylphenyl]diazenyl]-N-[[4-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)phenyl]methyl]propan-1-amine?
N-[[4-[(E)-2-[4-[(E)-2-[2,5-dibutoxy-4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]-2-ethylphenyl]diazenyl]-N-[[4-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)phenyl]methyl]propan-1-amine has a molecular weight of 1023.09 g/mol, XLogP of 17.34, 27 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(E)-2-[4-[(E)-2-[2,5-dibutoxy-4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]-2-ethylphenyl]diazenyl]-N-[[4-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 11228514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).