[(Z)-[cyano(phenyl)methylidene]amino] (1,1,1,2,2,3,3,4,4,12,12,13,13,14,14,15,15,15-octadecafluoro-8-methylpentadecan-8-yl) carbonate

C25H20F18N2O3 — CID 11136380

IUPAC[(Z)-[cyano(phenyl)methylidene]amino] (1,1,1,2,2,3,3,4,4,12,12,13,13,14,14,15,15,15-octadecafluoro-8-methylpentadecan-8-yl) carbonate
SMILESCC(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(=O)O/N=C(\C#N)c1ccccc1
InChIInChI=1S/C25H20F18N2O3/c1-17(47-16(46)48-45-15(13-44)14-7-3-2-4-8-14,9-5-11-18(26,27)20(30,31)22(34,35)24(38,39)40)10-6-12-19(28,29)21(32,33)23(36,37)25(41,42)43/h2-4,7-8H,5-6,9-12H2,1H3/b45-15+
InChIKeyDCVCZKIXUXLZKI-VVBBIQDTSA-N
MW738.41 g/mol
LogP10.10
Rot. Bonds15

About [(Z)-[cyano(phenyl)methylidene]amino] (1,1,1,2,2,3,3,4,4,12,12,13,13,14,14,15,15,15-octadecafluoro-8-methylpentadecan-8-yl) carbonate

[(Z)-[cyano(phenyl)methylidene]amino] (1,1,1,2,2,3,3,4,4,12,12,13,13,14,14,15,15,15-octadecafluoro-8-methylpentadecan-8-yl) carbonate (PubChem CID 11136380) has the molecular formula C25H20F18N2O3 and a molecular weight of 738.41 g/mol. Its IUPAC name is [(Z)-[cyano(phenyl)methylidene]amino] (1,1,1,2,2,3,3,4,4,12,12,13,13,14,14,15,15,15-octadecafluoro-8-methylpentadecan-8-yl) carbonate.

Molecular Properties

Compound Name[(Z)-[cyano(phenyl)methylidene]amino] (1,1,1,2,2,3,3,4,4,12,12,13,13,14,14,15,15,15-octadecafluoro-8-methylpentadecan-8-yl) carbonate
PubChem CID11136380
Molecular FormulaC25H20F18N2O3
Molecular Weight738.41 g/mol
Exact Mass738.12
IUPAC Name[(Z)-[cyano(phenyl)methylidene]amino] (1,1,1,2,2,3,3,4,4,12,12,13,13,14,14,15,15,15-octadecafluoro-8-methylpentadecan-8-yl) carbonate
SMILESCC(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(=O)O/N=C(\C#N)c1ccccc1
InChIInChI=1S/C25H20F18N2O3/c1-17(47-16(46)48-45-15(13-44)14-7-3-2-4-8-14,9-5-11-18(26,27)20(30,31)22(34,35)24(38,39)40)10-6-12-19(28,29)21(32,33)23(36,37)25(41,42)43/h2-4,7-8H,5-6,9-12H2,1H3/b45-15+
InChIKeyDCVCZKIXUXLZKI-VVBBIQDTSA-N
XLogP10.10
TPSA71.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.41
LogP ≤ 510.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

[(Z)-[cyano(phenyl)methylidene]amino] (5,5,6,6,7,7,8,8,8-nonafluoro-2-methyloctan-2-yl) carbonate
CID 71310721
tert-butyl [(Z)-[cyano(phenyl)methylidene]amino] carbonate
CID 5365066
(1,1,1,2,2,3,3,4,4,5,5,6,6,12,12,13,13,14,14,15,15,16,16,17,17,17-hexacosafluoro-9-methylheptadecan-9-yl) 2-phenylacetate
CID 101159211
[[cyano(phenyl)methylidene]amino] benzoate
CID 73037880
[[cyano(phenyl)methylidene]amino] 2-methylprop-2-enoate
CID 76686683
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-phenylundecan-1-one
CID 11146059
3,3,4,4,5,5,6,6,6-nonafluorohexyl benzoate
CID 87321833
2-hydroxyimino-2-phenylacetonitrile;methyl cyanate
CID 173433302
[[cyano(phenyl)methylidene]amino] butane-1-sulfonate
CID 87424810
(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-2-methyldecan-2-yl) 2-phenylacetate
CID 101159209
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl 2-benzamido-3-oxobutanoate
CID 44557436
N-pentoxybenzenecarboximidoyl cyanide
CID 175114895

Frequently Asked Questions

What is the IUPAC name of [(Z)-[cyano(phenyl)methylidene]amino] (1,1,1,2,2,3,3,4,4,12,12,13,13,14,14,15,15,15-octadecafluoro-8-methylpentadecan-8-yl) carbonate?
The IUPAC name of [(Z)-[cyano(phenyl)methylidene]amino] (1,1,1,2,2,3,3,4,4,12,12,13,13,14,14,15,15,15-octadecafluoro-8-methylpentadecan-8-yl) carbonate (CID 11136380) is [(Z)-[cyano(phenyl)methylidene]amino] (1,1,1,2,2,3,3,4,4,12,12,13,13,14,14,15,15,15-octadecafluoro-8-methylpentadecan-8-yl) carbonate.
What is the SMILES notation for [(Z)-[cyano(phenyl)methylidene]amino] (1,1,1,2,2,3,3,4,4,12,12,13,13,14,14,15,15,15-octadecafluoro-8-methylpentadecan-8-yl) carbonate?
The canonical SMILES for [(Z)-[cyano(phenyl)methylidene]amino] (1,1,1,2,2,3,3,4,4,12,12,13,13,14,14,15,15,15-octadecafluoro-8-methylpentadecan-8-yl) carbonate is CC(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(=O)O/N=C(\C#N)c1ccccc1.
What is the InChIKey of [(Z)-[cyano(phenyl)methylidene]amino] (1,1,1,2,2,3,3,4,4,12,12,13,13,14,14,15,15,15-octadecafluoro-8-methylpentadecan-8-yl) carbonate?
The InChIKey is DCVCZKIXUXLZKI-VVBBIQDTSA-N. The full InChI is InChI=1S/C25H20F18N2O3/c1-17(47-16(46)48-45-15(13-44)14-7-3-2-4-8-14,9-5-11-18(26,27)20(30,31)22(34,35)24(38,39)40)10-6-12-19(28,29)21(32,33)23(36,37)25(41,42)43/h2-4,7-8H,5-6,9-12H2,1H3/b45-15+.
What are the key properties of [(Z)-[cyano(phenyl)methylidene]amino] (1,1,1,2,2,3,3,4,4,12,12,13,13,14,14,15,15,15-octadecafluoro-8-methylpentadecan-8-yl) carbonate?
[(Z)-[cyano(phenyl)methylidene]amino] (1,1,1,2,2,3,3,4,4,12,12,13,13,14,14,15,15,15-octadecafluoro-8-methylpentadecan-8-yl) carbonate has a molecular weight of 738.41 g/mol, XLogP of 10.10, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[cyano(phenyl)methylidene]amino] (1,1,1,2,2,3,3,4,4,12,12,13,13,14,14,15,15,15-octadecafluoro-8-methylpentadecan-8-yl) carbonate is sourced from PubChem (CID 11136380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).