(2E)-2-[3-[(E)-2-[4-(4-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)anilino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]-2-cyanoacetic acid

C55H42N4O2 — CID 89435873

IUPAC(2E)-2-[3-[(E)-2-[4-(4-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)anilino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]-2-cyanoacetic acid
SMILESCC1(C)CC(/C=C/c2ccc(N(c3ccc(-n4c5ccccc5c5ccccc54)cc3)c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc2)=C/C(=C(\C#N)C(=O)O)C1
InChIInChI=1S/C55H42N4O2/c1-55(2)34-38(33-39(35-55)49(36-56)54(60)61)20-19-37-21-23-40(24-22-37)57(41-25-29-43(30-26-41)58-50-15-7-3-11-45(50)46-12-4-8-16-51(46)58)42-27-31-44(32-28-42)59-52-17-9-5-13-47(52)48-14-6-10-18-53(48)59/h3-33H,34-35H2,1-2H3,(H,60,61)/b20-19+,49-39-
InChIKeySAWIFHKLCDKQHJ-LHNKSHTISA-N
MW790.97 g/mol
LogP14.01
Rot. Bonds8

About (2E)-2-[3-[(E)-2-[4-(4-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)anilino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]-2-cyanoacetic acid

(2E)-2-[3-[(E)-2-[4-(4-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)anilino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]-2-cyanoacetic acid (PubChem CID 89435873) has the molecular formula C55H42N4O2 and a molecular weight of 790.97 g/mol. Its IUPAC name is (2E)-2-[3-[(E)-2-[4-(4-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)anilino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]-2-cyanoacetic acid.

Molecular Properties

Compound Name(2E)-2-[3-[(E)-2-[4-(4-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)anilino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]-2-cyanoacetic acid
PubChem CID89435873
Molecular FormulaC55H42N4O2
Molecular Weight790.97 g/mol
Exact Mass790.33
IUPAC Name(2E)-2-[3-[(E)-2-[4-(4-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)anilino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]-2-cyanoacetic acid
SMILESCC1(C)CC(/C=C/c2ccc(N(c3ccc(-n4c5ccccc5c5ccccc54)cc3)c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc2)=C/C(=C(\C#N)C(=O)O)C1
InChIInChI=1S/C55H42N4O2/c1-55(2)34-38(33-39(35-55)49(36-56)54(60)61)20-19-37-21-23-40(24-22-37)57(41-25-29-43(30-26-41)58-50-15-7-3-11-45(50)46-12-4-8-16-51(46)58)42-27-31-44(32-28-42)59-52-17-9-5-13-47(52)48-14-6-10-18-53(48)59/h3-33H,34-35H2,1-2H3,(H,60,61)/b20-19+,49-39-
InChIKeySAWIFHKLCDKQHJ-LHNKSHTISA-N
XLogP14.01
TPSA74.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.97
LogP ≤ 514.01
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'}

Analyze (2E)-2-[3-[(E)-2-[4-(4-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)anilino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]-2-cyanoacetic acid with MolForge

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Related Compounds

N-(4-carbazol-9-ylphenyl)-4-[2-(4-ethylphenyl)ethenyl]-N-phenylaniline
CID 76557056
N-phenyl-9-(4-phenylphenyl)-N-[4-[2-[4-(N-[9-(4-phenylphenyl)carbazol-3-yl]anilino)phenyl]ethenyl]phenyl]carbazol-3-amine
CID 76557074
2-[3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
CID 6024327
4-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)-N-phenylaniline
CID 20607981
2-[2-[(E)-2-(4-carbazol-9-ylphenyl)ethenyl]-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile
CID 87508126
N-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]phenyl]acetamide
CID 9032671
4-carbazol-9-yl-N,N-bis(4-carbazol-9-ylphenyl)aniline;4-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)-N-phenylaniline;9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazole
CID 160833805
N,4-bis(4-carbazol-9-ylphenyl)-N-phenylaniline
CID 90296019
N,4-bis(4-carbazol-9-ylphenyl)-N-[4-(4-carbazol-9-ylphenyl)phenyl]aniline
CID 20608008
(Z)-2-cyano-3-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]prop-2-enoic acid
CID 177404494
(2E)-2-[2-[(E)-2-(4-carbazol-9-ylphenyl)ethenyl]-6-[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile
CID 59700489
N-[4-[2-[6-(4-carbazol-9-ylphenyl)naphthalen-2-yl]ethenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 76600747

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[3-[(E)-2-[4-(4-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)anilino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]-2-cyanoacetic acid?
The IUPAC name of (2E)-2-[3-[(E)-2-[4-(4-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)anilino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]-2-cyanoacetic acid (CID 89435873) is (2E)-2-[3-[(E)-2-[4-(4-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)anilino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]-2-cyanoacetic acid.
What is the SMILES notation for (2E)-2-[3-[(E)-2-[4-(4-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)anilino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]-2-cyanoacetic acid?
The canonical SMILES for (2E)-2-[3-[(E)-2-[4-(4-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)anilino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]-2-cyanoacetic acid is CC1(C)CC(/C=C/c2ccc(N(c3ccc(-n4c5ccccc5c5ccccc54)cc3)c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc2)=C/C(=C(\C#N)C(=O)O)C1.
What is the InChIKey of (2E)-2-[3-[(E)-2-[4-(4-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)anilino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]-2-cyanoacetic acid?
The InChIKey is SAWIFHKLCDKQHJ-LHNKSHTISA-N. The full InChI is InChI=1S/C55H42N4O2/c1-55(2)34-38(33-39(35-55)49(36-56)54(60)61)20-19-37-21-23-40(24-22-37)57(41-25-29-43(30-26-41)58-50-15-7-3-11-45(50)46-12-4-8-16-51(46)58)42-27-31-44(32-28-42)59-52-17-9-5-13-47(52)48-14-6-10-18-53(48)59/h3-33H,34-35H2,1-2H3,(H,60,61)/b20-19+,49-39-.
What are the key properties of (2E)-2-[3-[(E)-2-[4-(4-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)anilino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]-2-cyanoacetic acid?
(2E)-2-[3-[(E)-2-[4-(4-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)anilino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]-2-cyanoacetic acid has a molecular weight of 790.97 g/mol, XLogP of 14.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[3-[(E)-2-[4-(4-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)anilino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]-2-cyanoacetic acid is sourced from PubChem (CID 89435873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).