(3E,5E)-5-[7-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-3,4,5,6-tetrahydroazepin-2-ylidene]-3-ethenyl-N-(3-methylidenehexyl)penta-1,3-dien-2-amine;ethane

C31H40F6N2 — CID 143133287

IUPAC(3E,5E)-5-[7-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-3,4,5,6-tetrahydroazepin-2-ylidene]-3-ethenyl-N-(3-methylidenehexyl)penta-1,3-dien-2-amine;ethane
SMILESC=C/C(=C\C=C1\N=C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCCC1C)C(=C)NCCC(=C)CCC.CC
InChIInChI=1S/C29H34F6N2.C2H6/c1-6-9-19(3)14-15-36-21(5)22(7-2)12-13-26-20(4)10-8-11-27(37-26)23-16-24(28(30,31)32)18-25(17-23)29(33,34)35;1-2/h7,12-13,16-18,20,36H,2-3,5-6,8-11,14-15H2,1,4H3;1-2H3/b22-12+,26-13+;
InChIKeySLCZOYOYSUSTAK-CUUOVSRASA-N
MW554.66 g/mol
LogP10.21
Rot. Bonds10

About (3E,5E)-5-[7-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-3,4,5,6-tetrahydroazepin-2-ylidene]-3-ethenyl-N-(3-methylidenehexyl)penta-1,3-dien-2-amine;ethane

(3E,5E)-5-[7-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-3,4,5,6-tetrahydroazepin-2-ylidene]-3-ethenyl-N-(3-methylidenehexyl)penta-1,3-dien-2-amine;ethane (PubChem CID 143133287) has the molecular formula C31H40F6N2 and a molecular weight of 554.66 g/mol. Its IUPAC name is (3E,5E)-5-[7-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-3,4,5,6-tetrahydroazepin-2-ylidene]-3-ethenyl-N-(3-methylidenehexyl)penta-1,3-dien-2-amine;ethane.

Molecular Properties

Compound Name(3E,5E)-5-[7-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-3,4,5,6-tetrahydroazepin-2-ylidene]-3-ethenyl-N-(3-methylidenehexyl)penta-1,3-dien-2-amine;ethane
PubChem CID143133287
Molecular FormulaC31H40F6N2
Molecular Weight554.66 g/mol
Exact Mass554.31
IUPAC Name(3E,5E)-5-[7-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-3,4,5,6-tetrahydroazepin-2-ylidene]-3-ethenyl-N-(3-methylidenehexyl)penta-1,3-dien-2-amine;ethane
SMILESC=C/C(=C\C=C1\N=C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCCC1C)C(=C)NCCC(=C)CCC.CC
InChIInChI=1S/C29H34F6N2.C2H6/c1-6-9-19(3)14-15-36-21(5)22(7-2)12-13-26-20(4)10-8-11-27(37-26)23-16-24(28(30,31)32)18-25(17-23)29(33,34)35;1-2/h7,12-13,16-18,20,36H,2-3,5-6,8-11,14-15H2,1,4H3;1-2H3/b22-12+,26-13+;
InChIKeySLCZOYOYSUSTAK-CUUOVSRASA-N
XLogP10.21
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.66
LogP ≤ 510.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-5-[7-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-3,4,5,6-tetrahydroazepin-2-ylidene]-3-ethenyl-N-(3-methylidenehexyl)penta-1,3-dien-2-amine;ethane?
The IUPAC name of (3E,5E)-5-[7-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-3,4,5,6-tetrahydroazepin-2-ylidene]-3-ethenyl-N-(3-methylidenehexyl)penta-1,3-dien-2-amine;ethane (CID 143133287) is (3E,5E)-5-[7-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-3,4,5,6-tetrahydroazepin-2-ylidene]-3-ethenyl-N-(3-methylidenehexyl)penta-1,3-dien-2-amine;ethane.
What is the SMILES notation for (3E,5E)-5-[7-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-3,4,5,6-tetrahydroazepin-2-ylidene]-3-ethenyl-N-(3-methylidenehexyl)penta-1,3-dien-2-amine;ethane?
The canonical SMILES for (3E,5E)-5-[7-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-3,4,5,6-tetrahydroazepin-2-ylidene]-3-ethenyl-N-(3-methylidenehexyl)penta-1,3-dien-2-amine;ethane is C=C/C(=C\C=C1\N=C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCCC1C)C(=C)NCCC(=C)CCC.CC.
What is the InChIKey of (3E,5E)-5-[7-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-3,4,5,6-tetrahydroazepin-2-ylidene]-3-ethenyl-N-(3-methylidenehexyl)penta-1,3-dien-2-amine;ethane?
The InChIKey is SLCZOYOYSUSTAK-CUUOVSRASA-N. The full InChI is InChI=1S/C29H34F6N2.C2H6/c1-6-9-19(3)14-15-36-21(5)22(7-2)12-13-26-20(4)10-8-11-27(37-26)23-16-24(28(30,31)32)18-25(17-23)29(33,34)35;1-2/h7,12-13,16-18,20,36H,2-3,5-6,8-11,14-15H2,1,4H3;1-2H3/b22-12+,26-13+;.
What are the key properties of (3E,5E)-5-[7-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-3,4,5,6-tetrahydroazepin-2-ylidene]-3-ethenyl-N-(3-methylidenehexyl)penta-1,3-dien-2-amine;ethane?
(3E,5E)-5-[7-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-3,4,5,6-tetrahydroazepin-2-ylidene]-3-ethenyl-N-(3-methylidenehexyl)penta-1,3-dien-2-amine;ethane has a molecular weight of 554.66 g/mol, XLogP of 10.21, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-5-[7-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-3,4,5,6-tetrahydroazepin-2-ylidene]-3-ethenyl-N-(3-methylidenehexyl)penta-1,3-dien-2-amine;ethane is sourced from PubChem (CID 143133287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).