N-[[4-[(E)-2-[4-[(E)-2-[2,5-dibutoxy-4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]diazenyl]-N-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phenyl]methyl]propan-1-amine

C56H55F13N4O4 — CID 11309261

IUPACN-[[4-[(E)-2-[4-[(E)-2-[2,5-dibutoxy-4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]diazenyl]-N-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)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)C(F)(F)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C56H55F13N4O4/c1-4-7-34-76-49-37-46(26-20-42-23-29-48(30-24-42)73(74)75)50(77-35-8-5-2)36-45(49)25-19-40-12-9-39(10-13-40)11-14-41-21-27-47(28-22-41)70-71-72(33-6-3)38-44-17-15-43(16-18-44)31-32-51(57,58)52(59,60)53(61,62)54(63,64)55(65,66)56(67,68)69/h9-30,36-37H,4-8,31-35,38H2,1-3H3/b14-11+,25-19+,26-20+,71-70+
InChIKeyLOMRDMNNZSUIHJ-NBDNYTOFSA-N
MW1095.05 g/mol
LogP18.05
Rot. Bonds28

About N-[[4-[(E)-2-[4-[(E)-2-[2,5-dibutoxy-4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]diazenyl]-N-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)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]phenyl]diazenyl]-N-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phenyl]methyl]propan-1-amine (PubChem CID 11309261) has the molecular formula C56H55F13N4O4 and a molecular weight of 1095.05 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]phenyl]diazenyl]-N-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)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]phenyl]diazenyl]-N-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phenyl]methyl]propan-1-amine
PubChem CID11309261
Molecular FormulaC56H55F13N4O4
Molecular Weight1095.05 g/mol
Exact Mass1094.40
IUPAC NameN-[[4-[(E)-2-[4-[(E)-2-[2,5-dibutoxy-4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]diazenyl]-N-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)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)C(F)(F)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C56H55F13N4O4/c1-4-7-34-76-49-37-46(26-20-42-23-29-48(30-24-42)73(74)75)50(77-35-8-5-2)36-45(49)25-19-40-12-9-39(10-13-40)11-14-41-21-27-47(28-22-41)70-71-72(33-6-3)38-44-17-15-43(16-18-44)31-32-51(57,58)52(59,60)53(61,62)54(63,64)55(65,66)56(67,68)69/h9-30,36-37H,4-8,31-35,38H2,1-3H3/b14-11+,25-19+,26-20+,71-70+
InChIKeyLOMRDMNNZSUIHJ-NBDNYTOFSA-N
XLogP18.05
TPSA89.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001095.05
LogP ≤ 518.05
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]phenyl]diazenyl]-N-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)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]phenyl]diazenyl]-N-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phenyl]methyl]propan-1-amine (CID 11309261) is N-[[4-[(E)-2-[4-[(E)-2-[2,5-dibutoxy-4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]diazenyl]-N-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)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]phenyl]diazenyl]-N-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)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]phenyl]diazenyl]-N-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)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)C(F)(F)C(F)(F)F)cc3)cc2)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]phenyl]diazenyl]-N-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phenyl]methyl]propan-1-amine?
The InChIKey is LOMRDMNNZSUIHJ-NBDNYTOFSA-N. The full InChI is InChI=1S/C56H55F13N4O4/c1-4-7-34-76-49-37-46(26-20-42-23-29-48(30-24-42)73(74)75)50(77-35-8-5-2)36-45(49)25-19-40-12-9-39(10-13-40)11-14-41-21-27-47(28-22-41)70-71-72(33-6-3)38-44-17-15-43(16-18-44)31-32-51(57,58)52(59,60)53(61,62)54(63,64)55(65,66)56(67,68)69/h9-30,36-37H,4-8,31-35,38H2,1-3H3/b14-11+,25-19+,26-20+,71-70+.
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]phenyl]diazenyl]-N-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)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]phenyl]diazenyl]-N-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phenyl]methyl]propan-1-amine has a molecular weight of 1095.05 g/mol, XLogP of 18.05, 28 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]phenyl]diazenyl]-N-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 11309261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).