(4E)-4-[[5-[4-[bis(9,9-dibutylfluoren-2-yl)amino]phenyl]thiophen-2-yl]methylidene]-5-(dicyanomethylidene)-1-phenylpyrazole-3-carboxylic acid

C66H63N5O2S — CID 89207042

IUPAC(4E)-4-[[5-[4-[bis(9,9-dibutylfluoren-2-yl)amino]phenyl]thiophen-2-yl]methylidene]-5-(dicyanomethylidene)-1-phenylpyrazole-3-carboxylic acid
SMILESCCCCC1(CCCC)c2ccccc2-c2ccc(N(c3ccc(-c4ccc(/C=c5/c(C(=O)O)nn(-c6ccccc6)c5=C(C#N)C#N)s4)cc3)c3ccc4c(c3)C(CCCC)(CCCC)c3ccccc3-4)cc21
InChIInChI=1S/C66H63N5O2S/c1-5-9-36-65(37-10-6-2)57-24-18-16-22-52(57)54-33-30-49(40-59(54)65)70(50-31-34-55-53-23-17-19-25-58(53)66(38-11-7-3,39-12-8-4)60(55)41-50)47-28-26-45(27-29-47)61-35-32-51(74-61)42-56-62(64(72)73)69-71(48-20-14-13-15-21-48)63(56)46(43-67)44-68/h13-35,40-42H,5-12,36-39H2,1-4H3,(H,72,73)/b56-42-
InChIKeyJORWHXSIDTWMHY-XQYRGSLASA-N
MW990.33 g/mol
LogP16.09
Rot. Bonds19

About (4E)-4-[[5-[4-[bis(9,9-dibutylfluoren-2-yl)amino]phenyl]thiophen-2-yl]methylidene]-5-(dicyanomethylidene)-1-phenylpyrazole-3-carboxylic acid

(4E)-4-[[5-[4-[bis(9,9-dibutylfluoren-2-yl)amino]phenyl]thiophen-2-yl]methylidene]-5-(dicyanomethylidene)-1-phenylpyrazole-3-carboxylic acid (PubChem CID 89207042) has the molecular formula C66H63N5O2S and a molecular weight of 990.33 g/mol. Its IUPAC name is (4E)-4-[[5-[4-[bis(9,9-dibutylfluoren-2-yl)amino]phenyl]thiophen-2-yl]methylidene]-5-(dicyanomethylidene)-1-phenylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name(4E)-4-[[5-[4-[bis(9,9-dibutylfluoren-2-yl)amino]phenyl]thiophen-2-yl]methylidene]-5-(dicyanomethylidene)-1-phenylpyrazole-3-carboxylic acid
PubChem CID89207042
Molecular FormulaC66H63N5O2S
Molecular Weight990.33 g/mol
Exact Mass989.47
IUPAC Name(4E)-4-[[5-[4-[bis(9,9-dibutylfluoren-2-yl)amino]phenyl]thiophen-2-yl]methylidene]-5-(dicyanomethylidene)-1-phenylpyrazole-3-carboxylic acid
SMILESCCCCC1(CCCC)c2ccccc2-c2ccc(N(c3ccc(-c4ccc(/C=c5/c(C(=O)O)nn(-c6ccccc6)c5=C(C#N)C#N)s4)cc3)c3ccc4c(c3)C(CCCC)(CCCC)c3ccccc3-4)cc21
InChIInChI=1S/C66H63N5O2S/c1-5-9-36-65(37-10-6-2)57-24-18-16-22-52(57)54-33-30-49(40-59(54)65)70(50-31-34-55-53-23-17-19-25-58(53)66(38-11-7-3,39-12-8-4)60(55)41-50)47-28-26-45(27-29-47)61-35-32-51(74-61)42-56-62(64(72)73)69-71(48-20-14-13-15-21-48)63(56)46(43-67)44-68/h13-35,40-42H,5-12,36-39H2,1-4H3,(H,72,73)/b56-42-
InChIKeyJORWHXSIDTWMHY-XQYRGSLASA-N
XLogP16.09
TPSA105.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500990.33
LogP ≤ 516.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4E)-4-[[5-[4-[bis(9,9-dibutylfluoren-2-yl)amino]phenyl]thiophen-2-yl]methylidene]-5-(dicyanomethylidene)-1-phenylpyrazole-3-carboxylic acid with MolForge

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Related Compounds

3-[7-[[5-[4-[bis(9,9-dibutylfluoren-2-yl)amino]phenyl]thiophen-2-yl]methylidene]-6-tert-butylpyrazolo[5,1-c][1,2,4]triazol-3-yl]prop-2-enoic acid
CID 76609746
2-[[5-[5-[9,9-dibutyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile
CID 102033930
9,9-dibutyl-N,N-bis(4-methylphenyl)fluoren-2-amine
CID 86165804
(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
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
2-[[4,4-dibutyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]methylidene]propanedinitrile
CID 138500682
9,9-dibutyl-7-[(E)-2-[4-[(E)-2-(9,9-dibutylfluoren-2-yl)ethenyl]phenyl]ethenyl]-N,N-diphenylfluoren-2-amine
CID 101407197
3-[4-[7-[4-[N-(3-carboxyphenyl)-4-[N-(3-carboxyphenyl)-4-(9,9-dioctylfluoren-2-yl)anilino]anilino]phenyl]-9,9-dioctylfluoren-2-yl]-N-[4-[N-(3-carboxyphenyl)-4-(9,9-dioctylfluoren-2-yl)anilino]phenyl]anilino]benzoic acid
CID 101050467
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
4-[[5-[5-[4-[bis[9,9-di(propan-2-yl)fluoren-2-yl]amino]phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid
CID 76609759
(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

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[5-[4-[bis(9,9-dibutylfluoren-2-yl)amino]phenyl]thiophen-2-yl]methylidene]-5-(dicyanomethylidene)-1-phenylpyrazole-3-carboxylic acid?
The IUPAC name of (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) is (4E)-4-[[5-[4-[bis(9,9-dibutylfluoren-2-yl)amino]phenyl]thiophen-2-yl]methylidene]-5-(dicyanomethylidene)-1-phenylpyrazole-3-carboxylic acid.
What is the SMILES notation for (4E)-4-[[5-[4-[bis(9,9-dibutylfluoren-2-yl)amino]phenyl]thiophen-2-yl]methylidene]-5-(dicyanomethylidene)-1-phenylpyrazole-3-carboxylic acid?
The canonical SMILES for (4E)-4-[[5-[4-[bis(9,9-dibutylfluoren-2-yl)amino]phenyl]thiophen-2-yl]methylidene]-5-(dicyanomethylidene)-1-phenylpyrazole-3-carboxylic acid is CCCCC1(CCCC)c2ccccc2-c2ccc(N(c3ccc(-c4ccc(/C=c5/c(C(=O)O)nn(-c6ccccc6)c5=C(C#N)C#N)s4)cc3)c3ccc4c(c3)C(CCCC)(CCCC)c3ccccc3-4)cc21.
What is the InChIKey of (4E)-4-[[5-[4-[bis(9,9-dibutylfluoren-2-yl)amino]phenyl]thiophen-2-yl]methylidene]-5-(dicyanomethylidene)-1-phenylpyrazole-3-carboxylic acid?
The InChIKey is JORWHXSIDTWMHY-XQYRGSLASA-N. The full InChI is InChI=1S/C66H63N5O2S/c1-5-9-36-65(37-10-6-2)57-24-18-16-22-52(57)54-33-30-49(40-59(54)65)70(50-31-34-55-53-23-17-19-25-58(53)66(38-11-7-3,39-12-8-4)60(55)41-50)47-28-26-45(27-29-47)61-35-32-51(74-61)42-56-62(64(72)73)69-71(48-20-14-13-15-21-48)63(56)46(43-67)44-68/h13-35,40-42H,5-12,36-39H2,1-4H3,(H,72,73)/b56-42-.
What are the key properties of (4E)-4-[[5-[4-[bis(9,9-dibutylfluoren-2-yl)amino]phenyl]thiophen-2-yl]methylidene]-5-(dicyanomethylidene)-1-phenylpyrazole-3-carboxylic acid?
(4E)-4-[[5-[4-[bis(9,9-dibutylfluoren-2-yl)amino]phenyl]thiophen-2-yl]methylidene]-5-(dicyanomethylidene)-1-phenylpyrazole-3-carboxylic acid has a molecular weight of 990.33 g/mol, XLogP of 16.09, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[5-[4-[bis(9,9-dibutylfluoren-2-yl)amino]phenyl]thiophen-2-yl]methylidene]-5-(dicyanomethylidene)-1-phenylpyrazole-3-carboxylic acid is sourced from PubChem (CID 89207042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).