2-[[4,4-dibutyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]methylidene]propanedinitrile

C35H33N3S — CID 138500682

IUPAC2-[[4,4-dibutyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]methylidene]propanedinitrile
SMILESCCCCC1(CCCC)c2cc(N(c3ccccc3)c3ccccc3)ccc2-c2sc(C=C(C#N)C#N)cc21
InChIInChI=1S/C35H33N3S/c1-3-5-19-35(20-6-4-2)32-22-29(38(27-13-9-7-10-14-27)28-15-11-8-12-16-28)17-18-31(32)34-33(35)23-30(39-34)21-26(24-36)25-37/h7-18,21-23H,3-6,19-20H2,1-2H3
InChIKeyGFOAJMRHBXFSLO-UHFFFAOYSA-N
MW527.74 g/mol
LogP10.30
Rot. Bonds10

About 2-[[4,4-dibutyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]methylidene]propanedinitrile

2-[[4,4-dibutyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]methylidene]propanedinitrile (PubChem CID 138500682) has the molecular formula C35H33N3S and a molecular weight of 527.74 g/mol. Its IUPAC name is 2-[[4,4-dibutyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4,4-dibutyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]methylidene]propanedinitrile
PubChem CID138500682
Molecular FormulaC35H33N3S
Molecular Weight527.74 g/mol
Exact Mass527.24
IUPAC Name2-[[4,4-dibutyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]methylidene]propanedinitrile
SMILESCCCCC1(CCCC)c2cc(N(c3ccccc3)c3ccccc3)ccc2-c2sc(C=C(C#N)C#N)cc21
InChIInChI=1S/C35H33N3S/c1-3-5-19-35(20-6-4-2)32-22-29(38(27-13-9-7-10-14-27)28-15-11-8-12-16-28)17-18-31(32)34-33(35)23-30(39-34)21-26(24-36)25-37/h7-18,21-23H,3-6,19-20H2,1-2H3
InChIKeyGFOAJMRHBXFSLO-UHFFFAOYSA-N
XLogP10.30
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.74
LogP ≤ 510.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-[5-[9,9-dibutyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile
CID 102033930
2-[[6'-(N-phenylanilino)spiro[fluorene-9,4'-indeno[1,2-b]thiophene]-2'-yl]methylidene]propanedinitrile
CID 138500631
9-butyl-2-N,2-N,7-N,7-N-tetraphenyl-9-propylfluorene-2,7-diamine
CID 71228215
2-[(E)-3-[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]prop-2-enylidene]propanedinitrile
CID 138500679
9,9-dibutyl-7-[(E)-2-[4-[(E)-2-(9,9-dibutylfluoren-2-yl)ethenyl]phenyl]ethenyl]-N,N-diphenylfluoren-2-amine
CID 101407197
(Z)-3-[5-[5-[5-[5-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-3-[9,9-didecyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]-4-[9,9-didecyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile
CID 118082052
9,9-dihexyl-N,N-bis[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]fluoren-2-amine
CID 59470044
9,9-didecyl-7-(N-phenylanilino)fluorene-2-carbaldehyde
CID 22723475
2-[[5-[8,8-dimethyl-5-(N-phenylanilino)-11,15-dithiatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5,10(14),12-hexaen-12-yl]thiophen-2-yl]methylidene]propanedinitrile
CID 147205390
2-N,7-N-bis(4-bromophenyl)-9,9-dioctyl-2-N,7-N-diphenylfluorene-2,7-diamine
CID 59533074
[9,9-dioctyl-7-(N-phenylanilino)fluoren-2-yl]boronic acid
CID 86228244
[9,9-dihexyl-7-(N-phenylanilino)fluoren-2-yl]boronic acid
CID 91666305

Frequently Asked Questions

What is the IUPAC name of 2-[[4,4-dibutyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[4,4-dibutyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]methylidene]propanedinitrile (CID 138500682) is 2-[[4,4-dibutyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4,4-dibutyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[4,4-dibutyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]methylidene]propanedinitrile is CCCCC1(CCCC)c2cc(N(c3ccccc3)c3ccccc3)ccc2-c2sc(C=C(C#N)C#N)cc21.
What is the InChIKey of 2-[[4,4-dibutyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]methylidene]propanedinitrile?
The InChIKey is GFOAJMRHBXFSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N3S/c1-3-5-19-35(20-6-4-2)32-22-29(38(27-13-9-7-10-14-27)28-15-11-8-12-16-28)17-18-31(32)34-33(35)23-30(39-34)21-26(24-36)25-37/h7-18,21-23H,3-6,19-20H2,1-2H3.
What are the key properties of 2-[[4,4-dibutyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]methylidene]propanedinitrile?
2-[[4,4-dibutyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]methylidene]propanedinitrile has a molecular weight of 527.74 g/mol, XLogP of 10.30, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,4-dibutyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]methylidene]propanedinitrile is sourced from PubChem (CID 138500682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).