(Z)-1,1,1-trifluoro-4-imino-4-[4-(2,3,6-trihexylthieno[3,2-b]thiophen-5-yl)-2-pyridinyl]but-2-en-2-amine

C33H46F3N3S2 — CID 138718093

IUPAC(Z)-1,1,1-trifluoro-4-imino-4-[4-(2,3,6-trihexylthieno[3,2-b]thiophen-5-yl)-2-pyridinyl]but-2-en-2-amine
SMILES[H]/N=C(\C=C(/N)C(F)(F)F)c1cc(-c2sc3c(CCCCCC)c(CCCCCC)sc3c2CCCCCC)ccn1
InChIInChI=1S/C33H46F3N3S2/c1-4-7-10-13-16-24-28(18-15-12-9-6-3)40-32-25(17-14-11-8-5-2)30(41-31(24)32)23-19-20-39-27(21-23)26(37)22-29(38)33(34,35)36/h19-22,37H,4-18,38H2,1-3H3/b29-22-,37-26+
InChIKeyGQLFKRGXGFQTJE-FPUSOEOPSA-N
MW605.88 g/mol
LogP11.17
Rot. Bonds18

About (Z)-1,1,1-trifluoro-4-imino-4-[4-(2,3,6-trihexylthieno[3,2-b]thiophen-5-yl)-2-pyridinyl]but-2-en-2-amine

(Z)-1,1,1-trifluoro-4-imino-4-[4-(2,3,6-trihexylthieno[3,2-b]thiophen-5-yl)-2-pyridinyl]but-2-en-2-amine (PubChem CID 138718093) has the molecular formula C33H46F3N3S2 and a molecular weight of 605.88 g/mol. Its IUPAC name is (Z)-1,1,1-trifluoro-4-imino-4-[4-(2,3,6-trihexylthieno[3,2-b]thiophen-5-yl)-2-pyridinyl]but-2-en-2-amine.

Molecular Properties

Compound Name(Z)-1,1,1-trifluoro-4-imino-4-[4-(2,3,6-trihexylthieno[3,2-b]thiophen-5-yl)-2-pyridinyl]but-2-en-2-amine
PubChem CID138718093
Molecular FormulaC33H46F3N3S2
Molecular Weight605.88 g/mol
Exact Mass605.31
IUPAC Name(Z)-1,1,1-trifluoro-4-imino-4-[4-(2,3,6-trihexylthieno[3,2-b]thiophen-5-yl)-2-pyridinyl]but-2-en-2-amine
SMILES[H]/N=C(\C=C(/N)C(F)(F)F)c1cc(-c2sc3c(CCCCCC)c(CCCCCC)sc3c2CCCCCC)ccn1
InChIInChI=1S/C33H46F3N3S2/c1-4-7-10-13-16-24-28(18-15-12-9-6-3)40-32-25(17-14-11-8-5-2)30(41-31(24)32)23-19-20-39-27(21-23)26(37)22-29(38)33(34,35)36/h19-22,37H,4-18,38H2,1-3H3/b29-22-,37-26+
InChIKeyGQLFKRGXGFQTJE-FPUSOEOPSA-N
XLogP11.17
TPSA62.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.88
LogP ≤ 511.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z)-1,1,1-trifluoro-4-imino-4-[4-(2,3,6-trihexylthieno[3,2-b]thiophen-5-yl)-2-pyridinyl]but-2-en-2-amine with MolForge

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Launch Full Analysis

Related Compounds

Bis-(5-pyridin-3-yl-thiophen-2-ylmethyl)-amine
CID 11210706
5-[5-(5-Carbamimidoylthiophen-2-yl)thiophen-2-yl]pyridine-2-carboximidamide;hydrochloride
CID 53321994
2-Pyridin-4-yl-4,6-dithiophen-2-ylpyridine
CID 16750521
2-Pyridin-2-yl-6-thiophen-2-yl-4-thiophen-3-ylpyridine
CID 44423804
2-Pyridin-4-yl-6-thiophen-2-yl-4-thiophen-3-ylpyridine
CID 44423805
2-Pyridin-4-yl-4-thiophen-2-yl-6-thiophen-3-ylpyridine
CID 44423832
2-Pyridin-4-yl-4,6-di(thiophen-3-yl)pyridine
CID 44423833
2-Pyridin-3-yl-6-thiophen-2-yl-4-thiophen-3-ylpyridine
CID 44423835
Piperidine, 1-(1-methyl-3,3-di-2-thienyl-2-propenyl)-, hydrochloride
CID 115702
4,4'-Bis(5-hexyl-2-thienyl)-2,2'-bipyridyl
CID 58489257
4-Pyridin-2-yl-2,6-dithiophen-2-ylpyridine
CID 44276046
1,2-Bis(2-methyl-5-(4-pyridyl)-3-thienyl)perfluorocyclopentene
CID 12108137

Frequently Asked Questions

What is the IUPAC name of (Z)-1,1,1-trifluoro-4-imino-4-[4-(2,3,6-trihexylthieno[3,2-b]thiophen-5-yl)-2-pyridinyl]but-2-en-2-amine?
The IUPAC name of (Z)-1,1,1-trifluoro-4-imino-4-[4-(2,3,6-trihexylthieno[3,2-b]thiophen-5-yl)-2-pyridinyl]but-2-en-2-amine (CID 138718093) is (Z)-1,1,1-trifluoro-4-imino-4-[4-(2,3,6-trihexylthieno[3,2-b]thiophen-5-yl)-2-pyridinyl]but-2-en-2-amine.
What is the SMILES notation for (Z)-1,1,1-trifluoro-4-imino-4-[4-(2,3,6-trihexylthieno[3,2-b]thiophen-5-yl)-2-pyridinyl]but-2-en-2-amine?
The canonical SMILES for (Z)-1,1,1-trifluoro-4-imino-4-[4-(2,3,6-trihexylthieno[3,2-b]thiophen-5-yl)-2-pyridinyl]but-2-en-2-amine is [H]/N=C(\C=C(/N)C(F)(F)F)c1cc(-c2sc3c(CCCCCC)c(CCCCCC)sc3c2CCCCCC)ccn1.
What is the InChIKey of (Z)-1,1,1-trifluoro-4-imino-4-[4-(2,3,6-trihexylthieno[3,2-b]thiophen-5-yl)-2-pyridinyl]but-2-en-2-amine?
The InChIKey is GQLFKRGXGFQTJE-FPUSOEOPSA-N. The full InChI is InChI=1S/C33H46F3N3S2/c1-4-7-10-13-16-24-28(18-15-12-9-6-3)40-32-25(17-14-11-8-5-2)30(41-31(24)32)23-19-20-39-27(21-23)26(37)22-29(38)33(34,35)36/h19-22,37H,4-18,38H2,1-3H3/b29-22-,37-26+.
What are the key properties of (Z)-1,1,1-trifluoro-4-imino-4-[4-(2,3,6-trihexylthieno[3,2-b]thiophen-5-yl)-2-pyridinyl]but-2-en-2-amine?
(Z)-1,1,1-trifluoro-4-imino-4-[4-(2,3,6-trihexylthieno[3,2-b]thiophen-5-yl)-2-pyridinyl]but-2-en-2-amine has a molecular weight of 605.88 g/mol, XLogP of 11.17, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1,1,1-trifluoro-4-imino-4-[4-(2,3,6-trihexylthieno[3,2-b]thiophen-5-yl)-2-pyridinyl]but-2-en-2-amine is sourced from PubChem (CID 138718093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).