N-[[4-[(E)-2-[4-[(E)-2-[2,5-dibutoxy-4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]-2-fluorophenyl]diazenyl]-N-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]methyl]propan-1-amine

C58H54F18N4O4 — CID 11423434

About N-[[4-[(E)-2-[4-[(E)-2-[2,5-dibutoxy-4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]-2-fluorophenyl]diazenyl]-N-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)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-fluorophenyl]diazenyl]-N-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]methyl]propan-1-amine (PubChem CID 11423434) has the molecular formula C58H54F18N4O4 and a molecular weight of 1213.06 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-fluorophenyl]diazenyl]-N-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]methyl]propan-1-amine.

Molecular Properties

• Compound Name: N-[[4-[(E)-2-[4-[(E)-2-[2,5-dibutoxy-4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]-2-fluorophenyl]diazenyl]-N-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]methyl]propan-1-amine
• PubChem CID: 11423434
• Molecular Formula: C58H54F18N4O4
• Molecular Weight: 1213.06 g/mol
• Exact Mass: 1212.39
• IUPAC Name: N-[[4-[(E)-2-[4-[(E)-2-[2,5-dibutoxy-4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]-2-fluorophenyl]diazenyl]-N-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]methyl]propan-1-amine
• SMILES: 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)C(F)(F)C(F)(F)F)cc3)c(F)c2)cc1
• InChI: InChI=1S/C58H54F18N4O4/c1-4-7-32-83-49-36-45(25-20-40-21-26-46(27-22-40)80(81)82)50(84-33-8-5-2)35-44(49)24-19-39-11-9-38(10-12-39)13-16-42-23-28-48(47(59)34-42)77-78-79(31-6-3)37-43-17-14-41(15-18-43)29-30-51(60,61)52(62,63)53(64,65)54(66,67)55(68,69)56(70,71)57(72,73)58(74,75)76/h9-28,34-36H,4-8,29-33,37H2,1-3H3/b16-13+,24-19+,25-20+,78-77+
• InChIKey: MXRDCWKUDGVOMO-FNZJZMSYSA-N
• XLogP: 19.46
• TPSA: 89.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 30
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1213.06
LogP ≤ 5	19.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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'}

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-fluorophenyl]diazenyl]-N-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)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-fluorophenyl]diazenyl]-N-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]methyl]propan-1-amine (CID 11423434) is N-[[4-[(E)-2-[4-[(E)-2-[2,5-dibutoxy-4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]-2-fluorophenyl]diazenyl]-N-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)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-fluorophenyl]diazenyl]-N-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)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-fluorophenyl]diazenyl]-N-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)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)C(F)(F)C(F)(F)F)cc3)c(F)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-fluorophenyl]diazenyl]-N-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]methyl]propan-1-amine?

The InChIKey is MXRDCWKUDGVOMO-FNZJZMSYSA-N. The full InChI is InChI=1S/C58H54F18N4O4/c1-4-7-32-83-49-36-45(25-20-40-21-26-46(27-22-40)80(81)82)50(84-33-8-5-2)35-44(49)24-19-39-11-9-38(10-12-39)13-16-42-23-28-48(47(59)34-42)77-78-79(31-6-3)37-43-17-14-41(15-18-43)29-30-51(60,61)52(62,63)53(64,65)54(66,67)55(68,69)56(70,71)57(72,73)58(74,75)76/h9-28,34-36H,4-8,29-33,37H2,1-3H3/b16-13+,24-19+,25-20+,78-77+.

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-fluorophenyl]diazenyl]-N-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)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-fluorophenyl]diazenyl]-N-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]methyl]propan-1-amine has a molecular weight of 1213.06 g/mol, XLogP of 19.46, 30 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-fluorophenyl]diazenyl]-N-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 11423434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).