1-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]-N-(4-hexadecoxyphenyl)methanimine

C40H48F17NO2 — CID 102483789

IUPAC1-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]-N-(4-hexadecoxyphenyl)methanimine
SMILESCCCCCCCCCCCCCCCCOc1ccc(/N=C/c2ccc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C40H48F17NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-26-59-32-23-19-30(20-24-32)58-28-29-17-21-31(22-18-29)60-27-16-25-33(41,42)34(43,44)35(45,46)36(47,48)37(49,50)38(51,52)39(53,54)40(55,56)57/h17-24,28H,2-16,25-27H2,1H3/b58-28+
InChIKeyOSBYRAURBUAKKR-TYDBSZLESA-N
MW897.79 g/mol
LogP15.47
Rot. Bonds29

About 1-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]-N-(4-hexadecoxyphenyl)methanimine

1-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]-N-(4-hexadecoxyphenyl)methanimine (PubChem CID 102483789) has the molecular formula C40H48F17NO2 and a molecular weight of 897.79 g/mol. Its IUPAC name is 1-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]-N-(4-hexadecoxyphenyl)methanimine.

Molecular Properties

Compound Name1-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]-N-(4-hexadecoxyphenyl)methanimine
PubChem CID102483789
Molecular FormulaC40H48F17NO2
Molecular Weight897.79 g/mol
Exact Mass897.34
IUPAC Name1-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]-N-(4-hexadecoxyphenyl)methanimine
SMILESCCCCCCCCCCCCCCCCOc1ccc(/N=C/c2ccc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C40H48F17NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-26-59-32-23-19-30(20-24-32)58-28-29-17-21-31(22-18-29)60-27-16-25-33(41,42)34(43,44)35(45,46)36(47,48)37(49,50)38(51,52)39(53,54)40(55,56)57/h17-24,28H,2-16,25-27H2,1H3/b58-28+
InChIKeyOSBYRAURBUAKKR-TYDBSZLESA-N
XLogP15.47
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds29
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.79
LogP ≤ 515.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 1-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]-N-(4-hexadecoxyphenyl)methanimine with MolForge

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Related Compounds

1-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]-N-[4-[4-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]methylideneamino]phenyl]phenyl]methanimine
CID 102041852
N-[4-[(2S)-2-methylbutoxy]phenyl]-1-[4-(7,7,8,8,9,9,10,10,10-nonafluorodecoxy)phenyl]methanimine
CID 102160684
N-(4-hexoxyphenyl)-1-[4-[(4-hexoxyphenyl)iminomethyl]phenyl]methanimine
CID 101374448
N-(4-hexoxyphenyl)-1-(4-methoxyphenyl)methanimine
CID 86094874
1-(4-ethoxyphenyl)-N-(4-hexadecoxyphenyl)methanimine
CID 102390426
1-(4-methoxyphenyl)-N-(4-pentoxyphenyl)methanimine
CID 102149823
1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-4-pentoxybenzene
CID 101359818
1-(4-ethoxyphenyl)-N-(4-pentoxyphenyl)methanimine
CID 71354191
N-(4-ethylphenyl)-1-(4-hexadecoxyphenyl)methanimine
CID 2753474
1-(4-decoxyphenyl)-N-(4-ethenylphenyl)methanimine
CID 59991212
4-[(4-dodecoxyphenyl)methylideneamino]phenol
CID 18443748
1-(4-hexoxyphenyl)-N-(4-nonylphenyl)methanimine
CID 2753464

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]-N-(4-hexadecoxyphenyl)methanimine?
The IUPAC name of 1-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]-N-(4-hexadecoxyphenyl)methanimine (CID 102483789) is 1-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]-N-(4-hexadecoxyphenyl)methanimine.
What is the SMILES notation for 1-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]-N-(4-hexadecoxyphenyl)methanimine?
The canonical SMILES for 1-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]-N-(4-hexadecoxyphenyl)methanimine is CCCCCCCCCCCCCCCCOc1ccc(/N=C/c2ccc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1.
What is the InChIKey of 1-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]-N-(4-hexadecoxyphenyl)methanimine?
The InChIKey is OSBYRAURBUAKKR-TYDBSZLESA-N. The full InChI is InChI=1S/C40H48F17NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-26-59-32-23-19-30(20-24-32)58-28-29-17-21-31(22-18-29)60-27-16-25-33(41,42)34(43,44)35(45,46)36(47,48)37(49,50)38(51,52)39(53,54)40(55,56)57/h17-24,28H,2-16,25-27H2,1H3/b58-28+.
What are the key properties of 1-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]-N-(4-hexadecoxyphenyl)methanimine?
1-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]-N-(4-hexadecoxyphenyl)methanimine has a molecular weight of 897.79 g/mol, XLogP of 15.47, 29 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]-N-(4-hexadecoxyphenyl)methanimine is sourced from PubChem (CID 102483789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).