2-[[5-[5-[9,9-dibutyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile

C45H39N3S2 — CID 102033930

IUPAC2-[[5-[5-[9,9-dibutyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile
SMILESCCCCC1(CCCC)c2cc(-c3ccc(-c4ccc(C=C(C#N)C#N)s4)s3)ccc2-c2ccc(N(c3ccccc3)c3ccccc3)cc21
InChIInChI=1S/C45H39N3S2/c1-3-5-25-45(26-6-4-2)40-28-33(42-23-24-44(50-42)43-22-19-37(49-43)27-32(30-46)31-47)17-20-38(40)39-21-18-36(29-41(39)45)48(34-13-9-7-10-14-34)35-15-11-8-12-16-35/h7-24,27-29H,3-6,25-26H2,1-2H3
InChIKeyOMKDHWJRYJDLMS-UHFFFAOYSA-N
MW685.96 g/mol
LogP13.69
Rot. Bonds12

About 2-[[5-[5-[9,9-dibutyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile

2-[[5-[5-[9,9-dibutyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile (PubChem CID 102033930) has the molecular formula C45H39N3S2 and a molecular weight of 685.96 g/mol. Its IUPAC name is 2-[[5-[5-[9,9-dibutyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[5-[5-[9,9-dibutyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile
PubChem CID102033930
Molecular FormulaC45H39N3S2
Molecular Weight685.96 g/mol
Exact Mass685.26
IUPAC Name2-[[5-[5-[9,9-dibutyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile
SMILESCCCCC1(CCCC)c2cc(-c3ccc(-c4ccc(C=C(C#N)C#N)s4)s3)ccc2-c2ccc(N(c3ccccc3)c3ccccc3)cc21
InChIInChI=1S/C45H39N3S2/c1-3-5-25-45(26-6-4-2)40-28-33(42-23-24-44(50-42)43-22-19-37(49-43)27-32(30-46)31-47)17-20-38(40)39-21-18-36(29-41(39)45)48(34-13-9-7-10-14-34)35-15-11-8-12-16-35/h7-24,27-29H,3-6,25-26H2,1-2H3
InChIKeyOMKDHWJRYJDLMS-UHFFFAOYSA-N
XLogP13.69
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.96
LogP ≤ 513.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[4,4-dibutyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]methylidene]propanedinitrile
CID 138500682
(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
(E)-2-cyano-3-[5-[5-[4-(N-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]anilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
CID 139256010
2-[[5-[5-[(E)-2-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile
CID 102205328
(E)-2-cyano-3-[5-[5-[5-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]-1-methylpyrrol-2-yl]thiophen-2-yl]prop-2-enoic acid
CID 70988880
9-butyl-2-N,2-N,7-N,7-N-tetraphenyl-9-propylfluorene-2,7-diamine
CID 71228215
(4E)-4-[[5-[4-[bis(9,9-dibutylfluoren-2-yl)amino]phenyl]thiophen-2-yl]methylidene]-5-(dicyanomethylidene)-1-phenylpyrazole-3-carboxylic acid
CID 89207042
3-[5-[5-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 77386317
7-[5-[5-[5-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-9,9-dimethyl-N,N-diphenylfluoren-2-amine
CID 102025534
3-[5-[5-[4-[bis(9,9-ditert-butylfluoren-2-yl)amino]phenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 76609697
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-(9,9-dihexylfluoren-2-yl)-5-[5-[5-[5-[5-[5-(9,9-dihexylfluoren-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 102074609

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[5-[9,9-dibutyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[5-[5-[9,9-dibutyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile (CID 102033930) is 2-[[5-[5-[9,9-dibutyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[5-[5-[9,9-dibutyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[5-[5-[9,9-dibutyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile is CCCCC1(CCCC)c2cc(-c3ccc(-c4ccc(C=C(C#N)C#N)s4)s3)ccc2-c2ccc(N(c3ccccc3)c3ccccc3)cc21.
What is the InChIKey of 2-[[5-[5-[9,9-dibutyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile?
The InChIKey is OMKDHWJRYJDLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H39N3S2/c1-3-5-25-45(26-6-4-2)40-28-33(42-23-24-44(50-42)43-22-19-37(49-43)27-32(30-46)31-47)17-20-38(40)39-21-18-36(29-41(39)45)48(34-13-9-7-10-14-34)35-15-11-8-12-16-35/h7-24,27-29H,3-6,25-26H2,1-2H3.
What are the key properties of 2-[[5-[5-[9,9-dibutyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile?
2-[[5-[5-[9,9-dibutyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile has a molecular weight of 685.96 g/mol, XLogP of 13.69, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[5-[9,9-dibutyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile is sourced from PubChem (CID 102033930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).