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

C64H69N5O2S — CID 76609746

IUPAC3-[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
SMILESCCCCC1(CCCC)c2ccccc2-c2ccc(N(c3ccc(-c4ccc(C=c5c(C(C)(C)C)nn6c(C=CC(=O)O)nnc56)s4)cc3)c3ccc4c(c3)C(CCCC)(CCCC)c3ccccc3-4)cc21
InChIInChI=1S/C64H69N5O2S/c1-8-12-36-63(37-13-9-2)53-22-18-16-20-48(53)50-31-28-45(40-55(50)63)68(46-29-32-51-49-21-17-19-23-54(49)64(38-14-10-3,39-15-11-4)56(51)41-46)44-26-24-43(25-27-44)57-33-30-47(72-57)42-52-60(62(5,6)7)67-69-58(34-35-59(70)71)65-66-61(52)69/h16-35,40-42H,8-15,36-39H2,1-7H3,(H,70,71)
InChIKeyRJEYLKXHLYKEHI-UHFFFAOYSA-N
MW972.36 g/mol
LogP16.56
Rot. Bonds19

About 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

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 (PubChem CID 76609746) has the molecular formula C64H69N5O2S and a molecular weight of 972.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID76609746
Molecular FormulaC64H69N5O2S
Molecular Weight972.36 g/mol
Exact Mass971.52
IUPAC Name3-[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
SMILESCCCCC1(CCCC)c2ccccc2-c2ccc(N(c3ccc(-c4ccc(C=c5c(C(C)(C)C)nn6c(C=CC(=O)O)nnc56)s4)cc3)c3ccc4c(c3)C(CCCC)(CCCC)c3ccccc3-4)cc21
InChIInChI=1S/C64H69N5O2S/c1-8-12-36-63(37-13-9-2)53-22-18-16-20-48(53)50-31-28-45(40-55(50)63)68(46-29-32-51-49-21-17-19-23-54(49)64(38-14-10-3,39-15-11-4)56(51)41-46)44-26-24-43(25-27-44)57-33-30-47(72-57)42-52-60(62(5,6)7)67-69-58(34-35-59(70)71)65-66-61(52)69/h16-35,40-42H,8-15,36-39H2,1-7H3,(H,70,71)
InChIKeyRJEYLKXHLYKEHI-UHFFFAOYSA-N
XLogP16.56
TPSA83.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500972.36
LogP ≤ 516.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

(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
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
2-[[5-[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9,9-dihexylfluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione
CID 90059094
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
9,9-dibutyl-7-[(E)-2-[4-[(E)-2-(9,9-dibutylfluoren-2-yl)ethenyl]phenyl]ethenyl]-N,N-diphenylfluoren-2-amine
CID 101407197
2,5-bis(9,9-dioctylfluoren-2-yl)thiophene
CID 122383258
9,9-dihexyl-N,N-bis[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]fluoren-2-amine
CID 59470044
9-butyl-2-N,2-N,7-N,7-N-tetraphenyl-9-propylfluorene-2,7-diamine
CID 71228215
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
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
2,5-bis[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]thiophene
CID 71413070

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCC1(CCCC)c2ccccc2-c2ccc(N(c3ccc(-c4ccc(C=c5c(C(C)(C)C)nn6c(C=CC(=O)O)nnc56)s4)cc3)c3ccc4c(c3)C(CCCC)(CCCC)c3ccccc3-4)cc21.
What is the InChIKey of 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?
The InChIKey is RJEYLKXHLYKEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H69N5O2S/c1-8-12-36-63(37-13-9-2)53-22-18-16-20-48(53)50-31-28-45(40-55(50)63)68(46-29-32-51-49-21-17-19-23-54(49)64(38-14-10-3,39-15-11-4)56(51)41-46)44-26-24-43(25-27-44)57-33-30-47(72-57)42-52-60(62(5,6)7)67-69-58(34-35-59(70)71)65-66-61(52)69/h16-35,40-42H,8-15,36-39H2,1-7H3,(H,70,71).
What are the key properties of 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?
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 has a molecular weight of 972.36 g/mol, XLogP of 16.56, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 76609746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).