(2Z,4Z,6Z)-3-(1-fluoroethenyl)-N-[(Z)-4-(4-methylphenyl)-4-(nonan-4-ylideneamino)but-3-enyl]octa-2,4,6-trien-1-amine

C30H43FN2 — CID 130182897

IUPAC(2Z,4Z,6Z)-3-(1-fluoroethenyl)-N-[(Z)-4-(4-methylphenyl)-4-(nonan-4-ylideneamino)but-3-enyl]octa-2,4,6-trien-1-amine
SMILESC=C(F)C(/C=C\C=C/C)=C\CNCC/C=C(\N=C(/CCC)CCCCC)c1ccc(C)cc1
InChIInChI=1S/C30H43FN2/c1-6-9-11-15-27(26(5)31)22-24-32-23-13-17-30(28-20-18-25(4)19-21-28)33-29(14-8-3)16-12-10-7-2/h6,9,11,15,17-22,32H,5,7-8,10,12-14,16,23-24H2,1-4H3/b9-6-,15-11-,27-22-,30-17-,33-29+
InChIKeyXDJJSCQGCVTEGF-OTFXMMJPSA-N
MW450.69 g/mol
LogP8.68
Rot. Bonds16

About (2Z,4Z,6Z)-3-(1-fluoroethenyl)-N-[(Z)-4-(4-methylphenyl)-4-(nonan-4-ylideneamino)but-3-enyl]octa-2,4,6-trien-1-amine

(2Z,4Z,6Z)-3-(1-fluoroethenyl)-N-[(Z)-4-(4-methylphenyl)-4-(nonan-4-ylideneamino)but-3-enyl]octa-2,4,6-trien-1-amine (PubChem CID 130182897) has the molecular formula C30H43FN2 and a molecular weight of 450.69 g/mol. Its IUPAC name is (2Z,4Z,6Z)-3-(1-fluoroethenyl)-N-[(Z)-4-(4-methylphenyl)-4-(nonan-4-ylideneamino)but-3-enyl]octa-2,4,6-trien-1-amine.

Molecular Properties

Compound Name(2Z,4Z,6Z)-3-(1-fluoroethenyl)-N-[(Z)-4-(4-methylphenyl)-4-(nonan-4-ylideneamino)but-3-enyl]octa-2,4,6-trien-1-amine
PubChem CID130182897
Molecular FormulaC30H43FN2
Molecular Weight450.69 g/mol
Exact Mass450.34
IUPAC Name(2Z,4Z,6Z)-3-(1-fluoroethenyl)-N-[(Z)-4-(4-methylphenyl)-4-(nonan-4-ylideneamino)but-3-enyl]octa-2,4,6-trien-1-amine
SMILESC=C(F)C(/C=C\C=C/C)=C\CNCC/C=C(\N=C(/CCC)CCCCC)c1ccc(C)cc1
InChIInChI=1S/C30H43FN2/c1-6-9-11-15-27(26(5)31)22-24-32-23-13-17-30(28-20-18-25(4)19-21-28)33-29(14-8-3)16-12-10-7-2/h6,9,11,15,17-22,32H,5,7-8,10,12-14,16,23-24H2,1-4H3/b9-6-,15-11-,27-22-,30-17-,33-29+
InChIKeyXDJJSCQGCVTEGF-OTFXMMJPSA-N
XLogP8.68
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.69
LogP ≤ 58.68
H-Bond Donors ≤ 51
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': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,4Z,6Z)-3-(1-fluoroethenyl)-N-[(Z)-4-(4-methylphenyl)-4-(nonan-4-ylideneamino)but-3-enyl]octa-2,4,6-trien-1-amine?
The IUPAC name of (2Z,4Z,6Z)-3-(1-fluoroethenyl)-N-[(Z)-4-(4-methylphenyl)-4-(nonan-4-ylideneamino)but-3-enyl]octa-2,4,6-trien-1-amine (CID 130182897) is (2Z,4Z,6Z)-3-(1-fluoroethenyl)-N-[(Z)-4-(4-methylphenyl)-4-(nonan-4-ylideneamino)but-3-enyl]octa-2,4,6-trien-1-amine.
What is the SMILES notation for (2Z,4Z,6Z)-3-(1-fluoroethenyl)-N-[(Z)-4-(4-methylphenyl)-4-(nonan-4-ylideneamino)but-3-enyl]octa-2,4,6-trien-1-amine?
The canonical SMILES for (2Z,4Z,6Z)-3-(1-fluoroethenyl)-N-[(Z)-4-(4-methylphenyl)-4-(nonan-4-ylideneamino)but-3-enyl]octa-2,4,6-trien-1-amine is C=C(F)C(/C=C\C=C/C)=C\CNCC/C=C(\N=C(/CCC)CCCCC)c1ccc(C)cc1.
What is the InChIKey of (2Z,4Z,6Z)-3-(1-fluoroethenyl)-N-[(Z)-4-(4-methylphenyl)-4-(nonan-4-ylideneamino)but-3-enyl]octa-2,4,6-trien-1-amine?
The InChIKey is XDJJSCQGCVTEGF-OTFXMMJPSA-N. The full InChI is InChI=1S/C30H43FN2/c1-6-9-11-15-27(26(5)31)22-24-32-23-13-17-30(28-20-18-25(4)19-21-28)33-29(14-8-3)16-12-10-7-2/h6,9,11,15,17-22,32H,5,7-8,10,12-14,16,23-24H2,1-4H3/b9-6-,15-11-,27-22-,30-17-,33-29+.
What are the key properties of (2Z,4Z,6Z)-3-(1-fluoroethenyl)-N-[(Z)-4-(4-methylphenyl)-4-(nonan-4-ylideneamino)but-3-enyl]octa-2,4,6-trien-1-amine?
(2Z,4Z,6Z)-3-(1-fluoroethenyl)-N-[(Z)-4-(4-methylphenyl)-4-(nonan-4-ylideneamino)but-3-enyl]octa-2,4,6-trien-1-amine has a molecular weight of 450.69 g/mol, XLogP of 8.68, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z,6Z)-3-(1-fluoroethenyl)-N-[(Z)-4-(4-methylphenyl)-4-(nonan-4-ylideneamino)but-3-enyl]octa-2,4,6-trien-1-amine is sourced from PubChem (CID 130182897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).