(5S,6S,10E,12Z,15R)-5,6,15-trimethyl-9-N-[(E,2S)-6,6,6-trifluoro-4-methylhex-3-en-2-yl]-2-N-(5,5,5-trifluoropentylidene)octadeca-1,10,12-triene-2,9-diimine

C33H52F6N2 — CID 174009444

IUPAC(5S,6S,10E,12Z,15R)-5,6,15-trimethyl-9-N-[(E,2S)-6,6,6-trifluoro-4-methylhex-3-en-2-yl]-2-N-(5,5,5-trifluoropentylidene)octadeca-1,10,12-triene-2,9-diimine
SMILESC=C(CC[C@H](C)[C@@H](C)CCC(/C=C/C=C\C[C@H](C)CCC)=N\[C@@H](C)/C=C(\C)CC(F)(F)F)/N=C/CCCC(F)(F)F
InChIInChI=1S/C33H52F6N2/c1-8-14-25(2)15-10-9-11-16-31(41-30(7)23-26(3)24-33(37,38)39)20-18-28(5)27(4)17-19-29(6)40-22-13-12-21-32(34,35)36/h9-11,16,22-23,25,27-28,30H,6,8,12-15,17-21,24H2,1-5,7H3/b10-9-,16-11+,26-23+,40-22+,41-31-/t25-,27+,28+,30+/m1/s1
InChIKeyPHCNGCUZYDJBPW-CPNXWFNQSA-N
MW590.78 g/mol
LogP11.80
Rot. Bonds20

About (5S,6S,10E,12Z,15R)-5,6,15-trimethyl-9-N-[(E,2S)-6,6,6-trifluoro-4-methylhex-3-en-2-yl]-2-N-(5,5,5-trifluoropentylidene)octadeca-1,10,12-triene-2,9-diimine

(5S,6S,10E,12Z,15R)-5,6,15-trimethyl-9-N-[(E,2S)-6,6,6-trifluoro-4-methylhex-3-en-2-yl]-2-N-(5,5,5-trifluoropentylidene)octadeca-1,10,12-triene-2,9-diimine (PubChem CID 174009444) has the molecular formula C33H52F6N2 and a molecular weight of 590.78 g/mol. Its IUPAC name is (5S,6S,10E,12Z,15R)-5,6,15-trimethyl-9-N-[(E,2S)-6,6,6-trifluoro-4-methylhex-3-en-2-yl]-2-N-(5,5,5-trifluoropentylidene)octadeca-1,10,12-triene-2,9-diimine.

Molecular Properties

Compound Name(5S,6S,10E,12Z,15R)-5,6,15-trimethyl-9-N-[(E,2S)-6,6,6-trifluoro-4-methylhex-3-en-2-yl]-2-N-(5,5,5-trifluoropentylidene)octadeca-1,10,12-triene-2,9-diimine
PubChem CID174009444
Molecular FormulaC33H52F6N2
Molecular Weight590.78 g/mol
Exact Mass590.40
IUPAC Name(5S,6S,10E,12Z,15R)-5,6,15-trimethyl-9-N-[(E,2S)-6,6,6-trifluoro-4-methylhex-3-en-2-yl]-2-N-(5,5,5-trifluoropentylidene)octadeca-1,10,12-triene-2,9-diimine
SMILESC=C(CC[C@H](C)[C@@H](C)CCC(/C=C/C=C\C[C@H](C)CCC)=N\[C@@H](C)/C=C(\C)CC(F)(F)F)/N=C/CCCC(F)(F)F
InChIInChI=1S/C33H52F6N2/c1-8-14-25(2)15-10-9-11-16-31(41-30(7)23-26(3)24-33(37,38)39)20-18-28(5)27(4)17-19-29(6)40-22-13-12-21-32(34,35)36/h9-11,16,22-23,25,27-28,30H,6,8,12-15,17-21,24H2,1-5,7H3/b10-9-,16-11+,26-23+,40-22+,41-31-/t25-,27+,28+,30+/m1/s1
InChIKeyPHCNGCUZYDJBPW-CPNXWFNQSA-N
XLogP11.80
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.78
LogP ≤ 511.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (5S,6S,10E,12Z,15R)-5,6,15-trimethyl-9-N-[(E,2S)-6,6,6-trifluoro-4-methylhex-3-en-2-yl]-2-N-(5,5,5-trifluoropentylidene)octadeca-1,10,12-triene-2,9-diimine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,6S,10E,12Z,15R)-5,6,15-trimethyl-9-N-[(E,2S)-6,6,6-trifluoro-4-methylhex-3-en-2-yl]-2-N-(5,5,5-trifluoropentylidene)octadeca-1,10,12-triene-2,9-diimine?
The IUPAC name of (5S,6S,10E,12Z,15R)-5,6,15-trimethyl-9-N-[(E,2S)-6,6,6-trifluoro-4-methylhex-3-en-2-yl]-2-N-(5,5,5-trifluoropentylidene)octadeca-1,10,12-triene-2,9-diimine (CID 174009444) is (5S,6S,10E,12Z,15R)-5,6,15-trimethyl-9-N-[(E,2S)-6,6,6-trifluoro-4-methylhex-3-en-2-yl]-2-N-(5,5,5-trifluoropentylidene)octadeca-1,10,12-triene-2,9-diimine.
What is the SMILES notation for (5S,6S,10E,12Z,15R)-5,6,15-trimethyl-9-N-[(E,2S)-6,6,6-trifluoro-4-methylhex-3-en-2-yl]-2-N-(5,5,5-trifluoropentylidene)octadeca-1,10,12-triene-2,9-diimine?
The canonical SMILES for (5S,6S,10E,12Z,15R)-5,6,15-trimethyl-9-N-[(E,2S)-6,6,6-trifluoro-4-methylhex-3-en-2-yl]-2-N-(5,5,5-trifluoropentylidene)octadeca-1,10,12-triene-2,9-diimine is C=C(CC[C@H](C)[C@@H](C)CCC(/C=C/C=C\C[C@H](C)CCC)=N\[C@@H](C)/C=C(\C)CC(F)(F)F)/N=C/CCCC(F)(F)F.
What is the InChIKey of (5S,6S,10E,12Z,15R)-5,6,15-trimethyl-9-N-[(E,2S)-6,6,6-trifluoro-4-methylhex-3-en-2-yl]-2-N-(5,5,5-trifluoropentylidene)octadeca-1,10,12-triene-2,9-diimine?
The InChIKey is PHCNGCUZYDJBPW-CPNXWFNQSA-N. The full InChI is InChI=1S/C33H52F6N2/c1-8-14-25(2)15-10-9-11-16-31(41-30(7)23-26(3)24-33(37,38)39)20-18-28(5)27(4)17-19-29(6)40-22-13-12-21-32(34,35)36/h9-11,16,22-23,25,27-28,30H,6,8,12-15,17-21,24H2,1-5,7H3/b10-9-,16-11+,26-23+,40-22+,41-31-/t25-,27+,28+,30+/m1/s1.
What are the key properties of (5S,6S,10E,12Z,15R)-5,6,15-trimethyl-9-N-[(E,2S)-6,6,6-trifluoro-4-methylhex-3-en-2-yl]-2-N-(5,5,5-trifluoropentylidene)octadeca-1,10,12-triene-2,9-diimine?
(5S,6S,10E,12Z,15R)-5,6,15-trimethyl-9-N-[(E,2S)-6,6,6-trifluoro-4-methylhex-3-en-2-yl]-2-N-(5,5,5-trifluoropentylidene)octadeca-1,10,12-triene-2,9-diimine has a molecular weight of 590.78 g/mol, XLogP of 11.80, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S,10E,12Z,15R)-5,6,15-trimethyl-9-N-[(E,2S)-6,6,6-trifluoro-4-methylhex-3-en-2-yl]-2-N-(5,5,5-trifluoropentylidene)octadeca-1,10,12-triene-2,9-diimine is sourced from PubChem (CID 174009444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).