(E)-2-cyano-3-[5-[9,9-diethyl-7-(N-naphthalen-2-ylanilino)fluoren-2-yl]-1,3-thiazol-2-yl]prop-2-enoic acid

C40H31N3O2S — CID 90457432

IUPAC(E)-2-cyano-3-[5-[9,9-diethyl-7-(N-naphthalen-2-ylanilino)fluoren-2-yl]-1,3-thiazol-2-yl]prop-2-enoic acid
SMILESCCC1(CC)c2cc(-c3cnc(/C=C(\C#N)C(=O)O)s3)ccc2-c2ccc(N(c3ccccc3)c3ccc4ccccc4c3)cc21
InChIInChI=1S/C40H31N3O2S/c1-3-40(4-2)35-21-28(37-25-42-38(46-37)22-29(24-41)39(44)45)15-18-33(35)34-19-17-32(23-36(34)40)43(30-12-6-5-7-13-30)31-16-14-26-10-8-9-11-27(26)20-31/h5-23,25H,3-4H2,1-2H3,(H,44,45)/b29-22+
InChIKeyCWKXTHPLBPUCLC-QUPMIFSKSA-N
MW617.77 g/mol
LogP10.51
Rot. Bonds8

About (E)-2-cyano-3-[5-[9,9-diethyl-7-(N-naphthalen-2-ylanilino)fluoren-2-yl]-1,3-thiazol-2-yl]prop-2-enoic acid

(E)-2-cyano-3-[5-[9,9-diethyl-7-(N-naphthalen-2-ylanilino)fluoren-2-yl]-1,3-thiazol-2-yl]prop-2-enoic acid (PubChem CID 90457432) has the molecular formula C40H31N3O2S and a molecular weight of 617.77 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-[9,9-diethyl-7-(N-naphthalen-2-ylanilino)fluoren-2-yl]-1,3-thiazol-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-[5-[9,9-diethyl-7-(N-naphthalen-2-ylanilino)fluoren-2-yl]-1,3-thiazol-2-yl]prop-2-enoic acid
PubChem CID90457432
Molecular FormulaC40H31N3O2S
Molecular Weight617.77 g/mol
Exact Mass617.21
IUPAC Name(E)-2-cyano-3-[5-[9,9-diethyl-7-(N-naphthalen-2-ylanilino)fluoren-2-yl]-1,3-thiazol-2-yl]prop-2-enoic acid
SMILESCCC1(CC)c2cc(-c3cnc(/C=C(\C#N)C(=O)O)s3)ccc2-c2ccc(N(c3ccccc3)c3ccc4ccccc4c3)cc21
InChIInChI=1S/C40H31N3O2S/c1-3-40(4-2)35-21-28(37-25-42-38(46-37)22-29(24-41)39(44)45)15-18-33(35)34-19-17-32(23-36(34)40)43(30-12-6-5-7-13-30)31-16-14-26-10-8-9-11-27(26)20-31/h5-23,25H,3-4H2,1-2H3,(H,44,45)/b29-22+
InChIKeyCWKXTHPLBPUCLC-QUPMIFSKSA-N
XLogP10.51
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.77
LogP ≤ 510.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
(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
(E)-2-cyano-3-[5-[7-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]-5,6-dihexoxy-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]prop-2-enoic acid
CID 102487754
2-cyano-3-[1-ethyl-9,9-dimethyl-7-(N-naphthalen-2-ylanilino)fluoren-2-yl]prop-2-enoic acid
CID 90403851
(E)-2-cyano-3-[5-[4-[2-(diethylamino)-4-(N-naphthalen-2-ylanilino)phenyl]-3-methylphenyl]thiophen-2-yl]prop-2-enoic acid
CID 118336793
9,9-diethyl-7-[10-(10-naphthalen-2-ylanthracen-9-yl)anthracen-9-yl]-N,N-diphenylfluoren-2-amine
CID 142742012
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
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
(Z)-2-cyano-3-[4-[9,9-dihexyl-7-(N-phenylanilino)fluoren-2-yl]-2-ethoxycarbonylthieno[2,3-c]thiophen-6-yl]prop-2-enoic acid
CID 177424882
(E)-2-cyano-3-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]prop-2-enoic acid
CID 102501665
(Z)-3-[5-[2-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]thieno[3,2-b]thiophen-5-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 177431954
2-[[5-[5-[9,9-dibutyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile
CID 102033930

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[5-[9,9-diethyl-7-(N-naphthalen-2-ylanilino)fluoren-2-yl]-1,3-thiazol-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-[5-[9,9-diethyl-7-(N-naphthalen-2-ylanilino)fluoren-2-yl]-1,3-thiazol-2-yl]prop-2-enoic acid (CID 90457432) is (E)-2-cyano-3-[5-[9,9-diethyl-7-(N-naphthalen-2-ylanilino)fluoren-2-yl]-1,3-thiazol-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-[5-[9,9-diethyl-7-(N-naphthalen-2-ylanilino)fluoren-2-yl]-1,3-thiazol-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-[5-[9,9-diethyl-7-(N-naphthalen-2-ylanilino)fluoren-2-yl]-1,3-thiazol-2-yl]prop-2-enoic acid is CCC1(CC)c2cc(-c3cnc(/C=C(\C#N)C(=O)O)s3)ccc2-c2ccc(N(c3ccccc3)c3ccc4ccccc4c3)cc21.
What is the InChIKey of (E)-2-cyano-3-[5-[9,9-diethyl-7-(N-naphthalen-2-ylanilino)fluoren-2-yl]-1,3-thiazol-2-yl]prop-2-enoic acid?
The InChIKey is CWKXTHPLBPUCLC-QUPMIFSKSA-N. The full InChI is InChI=1S/C40H31N3O2S/c1-3-40(4-2)35-21-28(37-25-42-38(46-37)22-29(24-41)39(44)45)15-18-33(35)34-19-17-32(23-36(34)40)43(30-12-6-5-7-13-30)31-16-14-26-10-8-9-11-27(26)20-31/h5-23,25H,3-4H2,1-2H3,(H,44,45)/b29-22+.
What are the key properties of (E)-2-cyano-3-[5-[9,9-diethyl-7-(N-naphthalen-2-ylanilino)fluoren-2-yl]-1,3-thiazol-2-yl]prop-2-enoic acid?
(E)-2-cyano-3-[5-[9,9-diethyl-7-(N-naphthalen-2-ylanilino)fluoren-2-yl]-1,3-thiazol-2-yl]prop-2-enoic acid has a molecular weight of 617.77 g/mol, XLogP of 10.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[5-[9,9-diethyl-7-(N-naphthalen-2-ylanilino)fluoren-2-yl]-1,3-thiazol-2-yl]prop-2-enoic acid is sourced from PubChem (CID 90457432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).