N-[[4-[(E)-2-[4-[(E)-2-[2,5-dibutoxy-4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]-2-(trifluoromethyl)phenyl]diazenyl]-N-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)phenyl]methyl]propan-1-amine

C61H54F24N4O4 — CID 11412280

IUPACN-[[4-[(E)-2-[4-[(E)-2-[2,5-dibutoxy-4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]-2-(trifluoromethyl)phenyl]diazenyl]-N-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)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)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C61H54F24N4O4/c1-4-7-32-92-49-36-45(25-20-40-21-26-46(27-22-40)89(90)91)50(93-33-8-5-2)35-44(49)24-19-39-11-9-38(10-12-39)13-16-42-23-28-48(47(34-42)52(64,65)66)86-87-88(31-6-3)37-43-17-14-41(15-18-43)29-30-51(62,63)53(67,68)54(69,70)55(71,72)56(73,74)57(75,76)58(77,78)59(79,80)60(81,82)61(83,84)85/h9-28,34-36H,4-8,29-33,37H2,1-3H3/b16-13+,24-19+,25-20+,87-86+
InChIKeyDURVFYOKEUWHMC-LLSDDHKMSA-N
MW1363.08 g/mol
LogP21.61
Rot. Bonds32

About N-[[4-[(E)-2-[4-[(E)-2-[2,5-dibutoxy-4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]-2-(trifluoromethyl)phenyl]diazenyl]-N-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)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-(trifluoromethyl)phenyl]diazenyl]-N-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)phenyl]methyl]propan-1-amine (PubChem CID 11412280) has the molecular formula C61H54F24N4O4 and a molecular weight of 1363.08 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-(trifluoromethyl)phenyl]diazenyl]-N-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)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-(trifluoromethyl)phenyl]diazenyl]-N-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)phenyl]methyl]propan-1-amine
PubChem CID11412280
Molecular FormulaC61H54F24N4O4
Molecular Weight1363.08 g/mol
Exact Mass1362.38
IUPAC NameN-[[4-[(E)-2-[4-[(E)-2-[2,5-dibutoxy-4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]-2-(trifluoromethyl)phenyl]diazenyl]-N-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)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)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C61H54F24N4O4/c1-4-7-32-92-49-36-45(25-20-40-21-26-46(27-22-40)89(90)91)50(93-33-8-5-2)35-44(49)24-19-39-11-9-38(10-12-39)13-16-42-23-28-48(47(34-42)52(64,65)66)86-87-88(31-6-3)37-43-17-14-41(15-18-43)29-30-51(62,63)53(67,68)54(69,70)55(71,72)56(73,74)57(75,76)58(77,78)59(79,80)60(81,82)61(83,84)85/h9-28,34-36H,4-8,29-33,37H2,1-3H3/b16-13+,24-19+,25-20+,87-86+
InChIKeyDURVFYOKEUWHMC-LLSDDHKMSA-N
XLogP21.61
TPSA89.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds32
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001363.08
LogP ≤ 521.61
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'}

Analyze N-[[4-[(E)-2-[4-[(E)-2-[2,5-dibutoxy-4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]-2-(trifluoromethyl)phenyl]diazenyl]-N-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)phenyl]methyl]propan-1-amine with MolForge

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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-(trifluoromethyl)phenyl]diazenyl]-N-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)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-(trifluoromethyl)phenyl]diazenyl]-N-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)phenyl]methyl]propan-1-amine (CID 11412280) is N-[[4-[(E)-2-[4-[(E)-2-[2,5-dibutoxy-4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]-2-(trifluoromethyl)phenyl]diazenyl]-N-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)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-(trifluoromethyl)phenyl]diazenyl]-N-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)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-(trifluoromethyl)phenyl]diazenyl]-N-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)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)C(F)(F)C(F)(F)F)cc3)c(C(F)(F)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-(trifluoromethyl)phenyl]diazenyl]-N-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)phenyl]methyl]propan-1-amine?
The InChIKey is DURVFYOKEUWHMC-LLSDDHKMSA-N. The full InChI is InChI=1S/C61H54F24N4O4/c1-4-7-32-92-49-36-45(25-20-40-21-26-46(27-22-40)89(90)91)50(93-33-8-5-2)35-44(49)24-19-39-11-9-38(10-12-39)13-16-42-23-28-48(47(34-42)52(64,65)66)86-87-88(31-6-3)37-43-17-14-41(15-18-43)29-30-51(62,63)53(67,68)54(69,70)55(71,72)56(73,74)57(75,76)58(77,78)59(79,80)60(81,82)61(83,84)85/h9-28,34-36H,4-8,29-33,37H2,1-3H3/b16-13+,24-19+,25-20+,87-86+.
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-(trifluoromethyl)phenyl]diazenyl]-N-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)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-(trifluoromethyl)phenyl]diazenyl]-N-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)phenyl]methyl]propan-1-amine has a molecular weight of 1363.08 g/mol, XLogP of 21.61, 32 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-(trifluoromethyl)phenyl]diazenyl]-N-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 11412280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).