(E)-3-[5-[5-[1,5-dibutyl-6-[5-[5-[(E)-2-thiophen-2-ylpent-1-en-3-ynyl]thiophen-2-yl]thiophen-2-yl]naphthalen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile

C50H41NS6 — CID 138547662

IUPAC(E)-3-[5-[5-[1,5-dibutyl-6-[5-[5-[(E)-2-thiophen-2-ylpent-1-en-3-ynyl]thiophen-2-yl]thiophen-2-yl]naphthalen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile
SMILESCC#C/C(=C\c1ccc(-c2ccc(-c3ccc4c(CCCC)c(-c5ccc(-c6ccc(/C=C(\C#N)c7cccs7)s6)s5)ccc4c3CCCC)s2)s1)c1cccs1
InChIInChI=1S/C50H41NS6/c1-4-7-12-37-39-19-21-42(46-25-27-50(57-46)48-23-17-36(55-48)31-34(32-51)44-15-10-29-53-44)38(13-8-5-2)40(39)18-20-41(37)45-24-26-49(56-45)47-22-16-35(54-47)30-33(11-6-3)43-14-9-28-52-43/h9-10,14-31H,4-5,7-8,12-13H2,1-3H3/b33-30+,34-31+
InChIKeyYPZIMCOYPTZGFM-MWAULZJESA-N
MW848.29 g/mol
LogP17.19
Rot. Bonds14

About (E)-3-[5-[5-[1,5-dibutyl-6-[5-[5-[(E)-2-thiophen-2-ylpent-1-en-3-ynyl]thiophen-2-yl]thiophen-2-yl]naphthalen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile

(E)-3-[5-[5-[1,5-dibutyl-6-[5-[5-[(E)-2-thiophen-2-ylpent-1-en-3-ynyl]thiophen-2-yl]thiophen-2-yl]naphthalen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile (PubChem CID 138547662) has the molecular formula C50H41NS6 and a molecular weight of 848.29 g/mol. Its IUPAC name is (E)-3-[5-[5-[1,5-dibutyl-6-[5-[5-[(E)-2-thiophen-2-ylpent-1-en-3-ynyl]thiophen-2-yl]thiophen-2-yl]naphthalen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[5-[5-[1,5-dibutyl-6-[5-[5-[(E)-2-thiophen-2-ylpent-1-en-3-ynyl]thiophen-2-yl]thiophen-2-yl]naphthalen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile
PubChem CID138547662
Molecular FormulaC50H41NS6
Molecular Weight848.29 g/mol
Exact Mass847.16
IUPAC Name(E)-3-[5-[5-[1,5-dibutyl-6-[5-[5-[(E)-2-thiophen-2-ylpent-1-en-3-ynyl]thiophen-2-yl]thiophen-2-yl]naphthalen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile
SMILESCC#C/C(=C\c1ccc(-c2ccc(-c3ccc4c(CCCC)c(-c5ccc(-c6ccc(/C=C(\C#N)c7cccs7)s6)s5)ccc4c3CCCC)s2)s1)c1cccs1
InChIInChI=1S/C50H41NS6/c1-4-7-12-37-39-19-21-42(46-25-27-50(57-46)48-23-17-36(55-48)31-34(32-51)44-15-10-29-53-44)38(13-8-5-2)40(39)18-20-41(37)45-24-26-49(56-45)47-22-16-35(54-47)30-33(11-6-3)43-14-9-28-52-43/h9-10,14-31H,4-5,7-8,12-13H2,1-3H3/b33-30+,34-31+
InChIKeyYPZIMCOYPTZGFM-MWAULZJESA-N
XLogP17.19
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.29
LogP ≤ 517.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (E)-3-[5-[5-[1,5-dibutyl-6-[5-[5-[(E)-2-thiophen-2-ylpent-1-en-3-ynyl]thiophen-2-yl]thiophen-2-yl]naphthalen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[5-[4-[5-(2-cyano-2-thiophen-2-ylethenyl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile
CID 123663793
(E)-3-[5-[5-[(3E)-2-oxo-3-[2-oxo-1-propyl-6-[5-[5-[(E)-2-thiophen-2-ylbut-1-enyl]thiophen-2-yl]thiophen-2-yl]indol-3-ylidene]-1-propylindol-6-yl]thiophen-2-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile
CID 138547618
(E)-3-[5-[5-[6-ethenyl-5-[ethyl(methyl)amino]-3-pyridinyl]thiophen-2-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile
CID 163728059
(E)-2-thiophen-2-ylpent-2-enenitrile
CID 82074726
(2E,4Z)-4-sulfanyl-2-thiophen-2-ylhepta-2,4-dienenitrile
CID 163678098
(Z)-3-hydroxy-2-thiophen-2-ylprop-2-enenitrile
CID 98114034
(E)-3-[5-[8-(5-bromothiophen-2-yl)-2,3-dihexylquinoxalin-5-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 175059217
2-[[5-[5-(5-naphthalen-1-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile
CID 177465509
(E)-2-cyano-3-[5-[4-nonyl-2-(4-nonyl-5-thiophen-2-yl-1,3-thiazol-2-yl)-1,3-thiazol-5-yl]thiophen-2-yl]prop-2-enoic acid
CID 102525009
3-(4-bromophenyl)-2-thiophen-2-ylprop-2-enenitrile
CID 90809747
2-(2-ethyl-3-methylphenyl)-5-thiophen-2-ylthiophene
CID 141257893
2-(1H-indol-2-yl)-3-(5-thiophen-2-ylthiophen-2-yl)prop-2-enenitrile
CID 76537066

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[5-[1,5-dibutyl-6-[5-[5-[(E)-2-thiophen-2-ylpent-1-en-3-ynyl]thiophen-2-yl]thiophen-2-yl]naphthalen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile?
The IUPAC name of (E)-3-[5-[5-[1,5-dibutyl-6-[5-[5-[(E)-2-thiophen-2-ylpent-1-en-3-ynyl]thiophen-2-yl]thiophen-2-yl]naphthalen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile (CID 138547662) is (E)-3-[5-[5-[1,5-dibutyl-6-[5-[5-[(E)-2-thiophen-2-ylpent-1-en-3-ynyl]thiophen-2-yl]thiophen-2-yl]naphthalen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile.
What is the SMILES notation for (E)-3-[5-[5-[1,5-dibutyl-6-[5-[5-[(E)-2-thiophen-2-ylpent-1-en-3-ynyl]thiophen-2-yl]thiophen-2-yl]naphthalen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile?
The canonical SMILES for (E)-3-[5-[5-[1,5-dibutyl-6-[5-[5-[(E)-2-thiophen-2-ylpent-1-en-3-ynyl]thiophen-2-yl]thiophen-2-yl]naphthalen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile is CC#C/C(=C\c1ccc(-c2ccc(-c3ccc4c(CCCC)c(-c5ccc(-c6ccc(/C=C(\C#N)c7cccs7)s6)s5)ccc4c3CCCC)s2)s1)c1cccs1.
What is the InChIKey of (E)-3-[5-[5-[1,5-dibutyl-6-[5-[5-[(E)-2-thiophen-2-ylpent-1-en-3-ynyl]thiophen-2-yl]thiophen-2-yl]naphthalen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile?
The InChIKey is YPZIMCOYPTZGFM-MWAULZJESA-N. The full InChI is InChI=1S/C50H41NS6/c1-4-7-12-37-39-19-21-42(46-25-27-50(57-46)48-23-17-36(55-48)31-34(32-51)44-15-10-29-53-44)38(13-8-5-2)40(39)18-20-41(37)45-24-26-49(56-45)47-22-16-35(54-47)30-33(11-6-3)43-14-9-28-52-43/h9-10,14-31H,4-5,7-8,12-13H2,1-3H3/b33-30+,34-31+.
What are the key properties of (E)-3-[5-[5-[1,5-dibutyl-6-[5-[5-[(E)-2-thiophen-2-ylpent-1-en-3-ynyl]thiophen-2-yl]thiophen-2-yl]naphthalen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile?
(E)-3-[5-[5-[1,5-dibutyl-6-[5-[5-[(E)-2-thiophen-2-ylpent-1-en-3-ynyl]thiophen-2-yl]thiophen-2-yl]naphthalen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile has a molecular weight of 848.29 g/mol, XLogP of 17.19, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[5-[1,5-dibutyl-6-[5-[5-[(E)-2-thiophen-2-ylpent-1-en-3-ynyl]thiophen-2-yl]thiophen-2-yl]naphthalen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile is sourced from PubChem (CID 138547662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).