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

C63H57N3O3S2 — CID 76609759

IUPAC4-[[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
SMILESCC(C)C1(C(C)C)c2ccccc2-c2ccc(N(c3ccc(-c4ccc(-c5ccc(C=C6C(=O)N(c7ccccc7)N=C6C(=O)O)s5)s4)cc3)c3ccc4c(c3)C(C(C)C)(C(C)C)c3ccccc3-4)cc21
InChIInChI=1S/C63H57N3O3S2/c1-37(2)62(38(3)4)52-20-14-12-18-47(52)49-29-26-44(34-54(49)62)65(45-27-30-50-48-19-13-15-21-53(48)63(39(5)6,40(7)8)55(50)35-45)42-24-22-41(23-25-42)56-32-33-58(71-56)57-31-28-46(70-57)36-51-59(61(68)69)64-66(60(51)67)43-16-10-9-11-17-43/h9-40H,1-8H3,(H,68,69)
InChIKeyZXCQHEUJBSUCFR-UHFFFAOYSA-N
MW968.30 g/mol
LogP16.64
Rot. Bonds12

About 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

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 (PubChem CID 76609759) has the molecular formula C63H57N3O3S2 and a molecular weight of 968.30 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID76609759
Molecular FormulaC63H57N3O3S2
Molecular Weight968.30 g/mol
Exact Mass967.38
IUPAC Name4-[[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
SMILESCC(C)C1(C(C)C)c2ccccc2-c2ccc(N(c3ccc(-c4ccc(-c5ccc(C=C6C(=O)N(c7ccccc7)N=C6C(=O)O)s5)s4)cc3)c3ccc4c(c3)C(C(C)C)(C(C)C)c3ccccc3-4)cc21
InChIInChI=1S/C63H57N3O3S2/c1-37(2)62(38(3)4)52-20-14-12-18-47(52)49-29-26-44(34-54(49)62)65(45-27-30-50-48-19-13-15-21-53(48)63(39(5)6,40(7)8)55(50)35-45)42-24-22-41(23-25-42)56-32-33-58(71-56)57-31-28-46(70-57)36-51-59(61(68)69)64-66(60(51)67)43-16-10-9-11-17-43/h9-40H,1-8H3,(H,68,69)
InChIKeyZXCQHEUJBSUCFR-UHFFFAOYSA-N
XLogP16.64
TPSA73.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500968.30
LogP ≤ 516.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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-[[5-[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione
CID 166749792
N-[4-[5-[5-[5-[5-[5-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine
CID 139939126
(E)-3-[5-[5-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enal
CID 102328070
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-[[6-[bis[9,9-di(propan-2-yl)fluoren-2-yl]amino]naphthalen-2-yl]methylidene]indene-1,3-dione
CID 58175010
(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
(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-[(2E)-2-[[5-[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 138637346
5-[5-[[1-(3-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]thiophen-2-yl]-2-chlorobenzoic acid
CID 154983288
2-[(2Z,5E)-5-[[4-[bis(9,9-dibutylfluoren-2-yl)amino]phenyl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid;2-[(5E)-5-[[5-[4-[bis(9,9-dibutylfluoren-2-yl)amino]phenyl]thiophen-2-yl]methylidene]-3-(1-hydroperoxyethenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]acetic acid;2-[(4Z)-4-[[5-[4-[bis(9,9-dibutylfluoren-2-yl)amino]phenyl]thiophen-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid;(4Z)-4-[[5-[4-[bis(9,9-dibutylfluoren-2-yl)amino]phenyl]thiophen-2-yl]methylidene]-5-oxo-1-[4-(trioxidanylsulfanyl)phenyl]pyrazole-3-carboxylic acid
CID 159417058
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C1(C(C)C)c2ccccc2-c2ccc(N(c3ccc(-c4ccc(-c5ccc(C=C6C(=O)N(c7ccccc7)N=C6C(=O)O)s5)s4)cc3)c3ccc4c(c3)C(C(C)C)(C(C)C)c3ccccc3-4)cc21.
What is the InChIKey of 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?
The InChIKey is ZXCQHEUJBSUCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H57N3O3S2/c1-37(2)62(38(3)4)52-20-14-12-18-47(52)49-29-26-44(34-54(49)62)65(45-27-30-50-48-19-13-15-21-53(48)63(39(5)6,40(7)8)55(50)35-45)42-24-22-41(23-25-42)56-32-33-58(71-56)57-31-28-46(70-57)36-51-59(61(68)69)64-66(60(51)67)43-16-10-9-11-17-43/h9-40H,1-8H3,(H,68,69).
What are the key properties of 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?
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 has a molecular weight of 968.30 g/mol, XLogP of 16.64, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 76609759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).