(3Z)-N,N-dimethylpenta-1,3-dien-2-amine;ethane;5-[4-hexyl-5-(4-methylphenyl)thiophen-2-yl]-2-(2-methylprop-1-enyl)thieno[3,2-b]thiophene

C40H61NS3 — CID 143793447

IUPAC(3Z)-N,N-dimethylpenta-1,3-dien-2-amine;ethane;5-[4-hexyl-5-(4-methylphenyl)thiophen-2-yl]-2-(2-methylprop-1-enyl)thieno[3,2-b]thiophene
SMILESC=C(/C=C\C)N(C)C.CC.CC.CC.CCCCCCc1cc(-c2cc3sc(C=C(C)C)cc3s2)sc1-c1ccc(C)cc1
InChIInChI=1S/C27H30S3.C7H13N.3C2H6/c1-5-6-7-8-9-21-15-23(30-27(21)20-12-10-19(4)11-13-20)26-17-25-24(29-26)16-22(28-25)14-18(2)3;1-5-6-7(2)8(3)4;3*1-2/h10-17H,5-9H2,1-4H3;5-6H,2H2,1,3-4H3;3*1-2H3/b;6-5-;;;
InChIKeyPECXXAGOSCDITL-LNJCFZNASA-N
MW652.14 g/mol
LogP14.93
Rot. Bonds10

About (3Z)-N,N-dimethylpenta-1,3-dien-2-amine;ethane;5-[4-hexyl-5-(4-methylphenyl)thiophen-2-yl]-2-(2-methylprop-1-enyl)thieno[3,2-b]thiophene

(3Z)-N,N-dimethylpenta-1,3-dien-2-amine;ethane;5-[4-hexyl-5-(4-methylphenyl)thiophen-2-yl]-2-(2-methylprop-1-enyl)thieno[3,2-b]thiophene (PubChem CID 143793447) has the molecular formula C40H61NS3 and a molecular weight of 652.14 g/mol. Its IUPAC name is (3Z)-N,N-dimethylpenta-1,3-dien-2-amine;ethane;5-[4-hexyl-5-(4-methylphenyl)thiophen-2-yl]-2-(2-methylprop-1-enyl)thieno[3,2-b]thiophene.

Molecular Properties

Compound Name(3Z)-N,N-dimethylpenta-1,3-dien-2-amine;ethane;5-[4-hexyl-5-(4-methylphenyl)thiophen-2-yl]-2-(2-methylprop-1-enyl)thieno[3,2-b]thiophene
PubChem CID143793447
Molecular FormulaC40H61NS3
Molecular Weight652.14 g/mol
Exact Mass651.40
IUPAC Name(3Z)-N,N-dimethylpenta-1,3-dien-2-amine;ethane;5-[4-hexyl-5-(4-methylphenyl)thiophen-2-yl]-2-(2-methylprop-1-enyl)thieno[3,2-b]thiophene
SMILESC=C(/C=C\C)N(C)C.CC.CC.CC.CCCCCCc1cc(-c2cc3sc(C=C(C)C)cc3s2)sc1-c1ccc(C)cc1
InChIInChI=1S/C27H30S3.C7H13N.3C2H6/c1-5-6-7-8-9-21-15-23(30-27(21)20-12-10-19(4)11-13-20)26-17-25-24(29-26)16-22(28-25)14-18(2)3;1-5-6-7(2)8(3)4;3*1-2/h10-17H,5-9H2,1-4H3;5-6H,2H2,1,3-4H3;3*1-2H3/b;6-5-;;;
InChIKeyPECXXAGOSCDITL-LNJCFZNASA-N
XLogP14.93
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.14
LogP ≤ 514.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3Z)-N,N-dimethylpenta-1,3-dien-2-amine;ethane;5-[4-hexyl-5-(4-methylphenyl)thiophen-2-yl]-2-(2-methylprop-1-enyl)thieno[3,2-b]thiophene with MolForge

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Related Compounds

2,5-bis[5-(5-methylthiophen-2-yl)-4-tetradecylthiophen-2-yl]thieno[3,2-b]thiophene
CID 59638614
2-(4-methylphenyl)-5-(4-octylphenyl)thieno[3,2-b]thiophene
CID 130318443
3-decyl-2-[5-[5-[3-decyl-5-(4-methylphenyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylthiophene;3-dodecyl-2-[5-[5-[3-dodecyl-5-(4-methylphenyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylthiophene;2-[5-[5-(5-methyl-3-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-(4-methylphenyl)-3-octylthiophene
CID 90958689
(Z)-3-[10-[4-hexyl-5-[4-hexyl-5-[4-[C-methyl-N-(2-methylphenyl)carbonimidoyl]phenyl]thiophen-2-yl]thiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-nitrosoprop-2-enoic acid
CID 129042913
3-hexyl-2-[5-[5-[4-hexyl-5-[4-hexyl-5-[5-[5-(4-hexyl-5-phenylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-phenylthiophene
CID 59515125
3-hexyl-2-[5-[5-[3-hexyl-5-[4-hexyl-5-[5-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylthiophene
CID 101128225
3-[4-[5-[5-[4-(2,3-dihydroxypropoxy)phenyl]-4-octadecylthiophen-2-yl]thiophen-2-yl]phenoxy]propane-1,2-diol
CID 102295893
2-[(E)-2-(4-hexylphenyl)ethenyl]-5-[2-[(E)-2-(4-hexylphenyl)ethenyl]thieno[3,2-b]thiophen-5-yl]thieno[3,2-b]thiophene
CID 102441712
4-[4-butyl-5-(4-formylphenyl)thiophen-2-yl]benzaldehyde
CID 141406317
2-[[5-[10-[5-(2,2-dicyanoethenyl)-3-hexylthiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-hexylthiophen-2-yl]methylidene]propanedinitrile
CID 122449623
4-[3-hexyl-5-[3-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]aniline
CID 142697064
2-[5-[5-[5-[5-[5-(2-ethoxyethyl)thiophen-2-yl]thiophen-2-yl]-3-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-3-hexyl-5-(4-methylphenyl)thiophene
CID 59288539

Frequently Asked Questions

What is the IUPAC name of (3Z)-N,N-dimethylpenta-1,3-dien-2-amine;ethane;5-[4-hexyl-5-(4-methylphenyl)thiophen-2-yl]-2-(2-methylprop-1-enyl)thieno[3,2-b]thiophene?
The IUPAC name of (3Z)-N,N-dimethylpenta-1,3-dien-2-amine;ethane;5-[4-hexyl-5-(4-methylphenyl)thiophen-2-yl]-2-(2-methylprop-1-enyl)thieno[3,2-b]thiophene (CID 143793447) is (3Z)-N,N-dimethylpenta-1,3-dien-2-amine;ethane;5-[4-hexyl-5-(4-methylphenyl)thiophen-2-yl]-2-(2-methylprop-1-enyl)thieno[3,2-b]thiophene.
What is the SMILES notation for (3Z)-N,N-dimethylpenta-1,3-dien-2-amine;ethane;5-[4-hexyl-5-(4-methylphenyl)thiophen-2-yl]-2-(2-methylprop-1-enyl)thieno[3,2-b]thiophene?
The canonical SMILES for (3Z)-N,N-dimethylpenta-1,3-dien-2-amine;ethane;5-[4-hexyl-5-(4-methylphenyl)thiophen-2-yl]-2-(2-methylprop-1-enyl)thieno[3,2-b]thiophene is C=C(/C=C\C)N(C)C.CC.CC.CC.CCCCCCc1cc(-c2cc3sc(C=C(C)C)cc3s2)sc1-c1ccc(C)cc1.
What is the InChIKey of (3Z)-N,N-dimethylpenta-1,3-dien-2-amine;ethane;5-[4-hexyl-5-(4-methylphenyl)thiophen-2-yl]-2-(2-methylprop-1-enyl)thieno[3,2-b]thiophene?
The InChIKey is PECXXAGOSCDITL-LNJCFZNASA-N. The full InChI is InChI=1S/C27H30S3.C7H13N.3C2H6/c1-5-6-7-8-9-21-15-23(30-27(21)20-12-10-19(4)11-13-20)26-17-25-24(29-26)16-22(28-25)14-18(2)3;1-5-6-7(2)8(3)4;3*1-2/h10-17H,5-9H2,1-4H3;5-6H,2H2,1,3-4H3;3*1-2H3/b;6-5-;;;.
What are the key properties of (3Z)-N,N-dimethylpenta-1,3-dien-2-amine;ethane;5-[4-hexyl-5-(4-methylphenyl)thiophen-2-yl]-2-(2-methylprop-1-enyl)thieno[3,2-b]thiophene?
(3Z)-N,N-dimethylpenta-1,3-dien-2-amine;ethane;5-[4-hexyl-5-(4-methylphenyl)thiophen-2-yl]-2-(2-methylprop-1-enyl)thieno[3,2-b]thiophene has a molecular weight of 652.14 g/mol, XLogP of 14.93, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-N,N-dimethylpenta-1,3-dien-2-amine;ethane;5-[4-hexyl-5-(4-methylphenyl)thiophen-2-yl]-2-(2-methylprop-1-enyl)thieno[3,2-b]thiophene is sourced from PubChem (CID 143793447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).