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

C48H30F34N2O2 — CID 102041852

IUPAC1-[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
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCOc1ccc(/C=N/c2ccc(-c3ccc(/N=C/c4ccc(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)cc4)cc3)cc2)cc1
InChIInChI=1S/C48H30F34N2O2/c49-33(50,35(53,54)37(57,58)39(61,62)41(65,66)43(69,70)45(73,74)47(77,78)79)19-1-21-85-31-15-3-25(4-16-31)23-83-29-11-7-27(8-12-29)28-9-13-30(14-10-28)84-24-26-5-17-32(18-6-26)86-22-2-20-34(51,52)36(55,56)38(59,60)40(63,64)42(67,68)44(71,72)46(75,76)48(80,81)82/h3-18,23-24H,1-2,19-22H2/b83-23+,84-24+
InChIKeyNULXCTXOHILIDA-YARXUIFZSA-N
MW1312.71 g/mol
LogP19.19
Rot. Bonds27

About 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

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 (PubChem CID 102041852) has the molecular formula C48H30F34N2O2 and a molecular weight of 1312.71 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-[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.

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-[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
PubChem CID102041852
Molecular FormulaC48H30F34N2O2
Molecular Weight1312.71 g/mol
Exact Mass1312.18
IUPAC Name1-[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
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCOc1ccc(/C=N/c2ccc(-c3ccc(/N=C/c4ccc(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)cc4)cc3)cc2)cc1
InChIInChI=1S/C48H30F34N2O2/c49-33(50,35(53,54)37(57,58)39(61,62)41(65,66)43(69,70)45(73,74)47(77,78)79)19-1-21-85-31-15-3-25(4-16-31)23-83-29-11-7-27(8-12-29)28-9-13-30(14-10-28)84-24-26-5-17-32(18-6-26)86-22-2-20-34(51,52)36(55,56)38(59,60)40(63,64)42(67,68)44(71,72)46(75,76)48(80,81)82/h3-18,23-24H,1-2,19-22H2/b83-23+,84-24+
InChIKeyNULXCTXOHILIDA-YARXUIFZSA-N
XLogP19.19
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001312.71
LogP ≤ 519.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[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 with MolForge

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Related Compounds

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2-[4-[[4-[1,1,1,3,3,3-hexafluoro-2-[4-[[4-(2-hydroxyethoxy)phenyl]methylideneamino]phenyl]propan-2-yl]phenyl]iminomethyl]phenoxy]ethanol
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4-[4-[8-[4-[[4-[8-[4-[[4-[8-[4-(4-cyanophenyl)phenoxy]octoxy]phenyl]methylideneamino]phenoxy]octoxy]phenyl]iminomethyl]phenoxy]octoxy]phenyl]benzonitrile
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4-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)phenyl]phenol
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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-[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?
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-[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) is 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.
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-[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?
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-[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 is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCOc1ccc(/C=N/c2ccc(-c3ccc(/N=C/c4ccc(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)cc4)cc3)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-[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?
The InChIKey is NULXCTXOHILIDA-YARXUIFZSA-N. The full InChI is InChI=1S/C48H30F34N2O2/c49-33(50,35(53,54)37(57,58)39(61,62)41(65,66)43(69,70)45(73,74)47(77,78)79)19-1-21-85-31-15-3-25(4-16-31)23-83-29-11-7-27(8-12-29)28-9-13-30(14-10-28)84-24-26-5-17-32(18-6-26)86-22-2-20-34(51,52)36(55,56)38(59,60)40(63,64)42(67,68)44(71,72)46(75,76)48(80,81)82/h3-18,23-24H,1-2,19-22H2/b83-23+,84-24+.
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-[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?
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 has a molecular weight of 1312.71 g/mol, XLogP of 19.19, 27 rotatable bonds, 0 hydrogen bond donors, and 4 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-[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 is sourced from PubChem (CID 102041852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).