2-[6,8-ditert-butyl-2-[(E)-2-[4-(4-tert-butyl-N-(2-tert-butyl-9,9-diethylfluoren-4-yl)anilino)phenyl]ethenyl]chromen-4-ylidene]propanedinitrile

C59H65N3O — CID 102452939

IUPAC2-[6,8-ditert-butyl-2-[(E)-2-[4-(4-tert-butyl-N-(2-tert-butyl-9,9-diethylfluoren-4-yl)anilino)phenyl]ethenyl]chromen-4-ylidene]propanedinitrile
SMILESCCC1(CC)c2ccccc2-c2c(N(c3ccc(/C=C/C4=CC(=C(C#N)C#N)c5cc(C(C)(C)C)cc(C(C)(C)C)c5O4)cc3)c3ccc(C(C)(C)C)cc3)cc(C(C)(C)C)cc21
InChIInChI=1S/C59H65N3O/c1-15-59(16-2)49-20-18-17-19-46(49)53-50(59)32-42(57(9,10)11)34-52(53)62(44-28-24-40(25-29-44)55(3,4)5)43-26-21-38(22-27-43)23-30-45-35-47(39(36-60)37-61)48-31-41(56(6,7)8)33-51(54(48)63-45)58(12,13)14/h17-35H,15-16H2,1-14H3/b30-23+
InChIKeyIUAVKCHCAQNQDU-JJKYIXSRSA-N
MW832.19 g/mol
LogP16.22
Rot. Bonds7

About 2-[6,8-ditert-butyl-2-[(E)-2-[4-(4-tert-butyl-N-(2-tert-butyl-9,9-diethylfluoren-4-yl)anilino)phenyl]ethenyl]chromen-4-ylidene]propanedinitrile

2-[6,8-ditert-butyl-2-[(E)-2-[4-(4-tert-butyl-N-(2-tert-butyl-9,9-diethylfluoren-4-yl)anilino)phenyl]ethenyl]chromen-4-ylidene]propanedinitrile (PubChem CID 102452939) has the molecular formula C59H65N3O and a molecular weight of 832.19 g/mol. Its IUPAC name is 2-[6,8-ditert-butyl-2-[(E)-2-[4-(4-tert-butyl-N-(2-tert-butyl-9,9-diethylfluoren-4-yl)anilino)phenyl]ethenyl]chromen-4-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[6,8-ditert-butyl-2-[(E)-2-[4-(4-tert-butyl-N-(2-tert-butyl-9,9-diethylfluoren-4-yl)anilino)phenyl]ethenyl]chromen-4-ylidene]propanedinitrile
PubChem CID102452939
Molecular FormulaC59H65N3O
Molecular Weight832.19 g/mol
Exact Mass831.51
IUPAC Name2-[6,8-ditert-butyl-2-[(E)-2-[4-(4-tert-butyl-N-(2-tert-butyl-9,9-diethylfluoren-4-yl)anilino)phenyl]ethenyl]chromen-4-ylidene]propanedinitrile
SMILESCCC1(CC)c2ccccc2-c2c(N(c3ccc(/C=C/C4=CC(=C(C#N)C#N)c5cc(C(C)(C)C)cc(C(C)(C)C)c5O4)cc3)c3ccc(C(C)(C)C)cc3)cc(C(C)(C)C)cc21
InChIInChI=1S/C59H65N3O/c1-15-59(16-2)49-20-18-17-19-46(49)53-50(59)32-42(57(9,10)11)34-52(53)62(44-28-24-40(25-29-44)55(3,4)5)43-26-21-38(22-27-43)23-30-45-35-47(39(36-60)37-61)48-31-41(56(6,7)8)33-51(54(48)63-45)58(12,13)14/h17-35H,15-16H2,1-14H3/b30-23+
InChIKeyIUAVKCHCAQNQDU-JJKYIXSRSA-N
XLogP16.22
TPSA60.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.19
LogP ≤ 516.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 2-[6,8-ditert-butyl-2-[(E)-2-[4-(4-tert-butyl-N-(2-tert-butyl-9,9-diethylfluoren-4-yl)anilino)phenyl]ethenyl]chromen-4-ylidene]propanedinitrile with MolForge

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Related Compounds

2-[6,8-ditert-butyl-2-[(E)-2-[4-(4-tert-butyl-N-(3,7-ditert-butylnaphthalen-1-yl)anilino)phenyl]ethenyl]chromen-4-ylidene]propanedinitrile
CID 102485589
2-[6,7-dimethyl-2-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]chromen-4-ylidene]propanedinitrile
CID 101254090
2-[2-[2-[4-(dimethylamino)phenyl]ethenyl]chromen-4-ylidene]propanedinitrile
CID 91995002
2-[2-[(E)-2-[4-[[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]diazenyl]phenyl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile
CID 58933282
2-[2-methyl-6-[2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile
CID 91995005
N-[4-[(E)-2-[4-(N-(4-tert-butylphenyl)anilino)phenyl]ethenyl]phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine
CID 89067846
2-[2-[2,6-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]-3-(dicyanomethylidene)inden-1-ylidene]propanedinitrile;[iodo(methyl)-λ4-sulfanylidene]-tritiophosphane
CID 158798686
2-[2-tert-butyl-4-[cyano(isocyano)methylidene]-6-[2-[4-(N-phenylanilino)phenyl]ethenyl]pyrano[3,2-b]pyran-8-ylidene]-2-isocyanoacetonitrile
CID 76646203
N,N-bis(4-tert-butylphenyl)spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-4-amine
CID 121391781
7-[(E)-2-[4-[2-(4-tert-butylphenyl)-4-phenylphenyl]phenyl]ethenyl]-9,9-diethyl-N,N-diphenylfluoren-2-amine
CID 89067107
2-[2,6-bis[(E)-2-[4-(N-(4-bromophenyl)anilino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile
CID 102468803
2-[2-tert-butyl-6-[2-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile
CID 76646204

Frequently Asked Questions

What is the IUPAC name of 2-[6,8-ditert-butyl-2-[(E)-2-[4-(4-tert-butyl-N-(2-tert-butyl-9,9-diethylfluoren-4-yl)anilino)phenyl]ethenyl]chromen-4-ylidene]propanedinitrile?
The IUPAC name of 2-[6,8-ditert-butyl-2-[(E)-2-[4-(4-tert-butyl-N-(2-tert-butyl-9,9-diethylfluoren-4-yl)anilino)phenyl]ethenyl]chromen-4-ylidene]propanedinitrile (CID 102452939) is 2-[6,8-ditert-butyl-2-[(E)-2-[4-(4-tert-butyl-N-(2-tert-butyl-9,9-diethylfluoren-4-yl)anilino)phenyl]ethenyl]chromen-4-ylidene]propanedinitrile.
What is the SMILES notation for 2-[6,8-ditert-butyl-2-[(E)-2-[4-(4-tert-butyl-N-(2-tert-butyl-9,9-diethylfluoren-4-yl)anilino)phenyl]ethenyl]chromen-4-ylidene]propanedinitrile?
The canonical SMILES for 2-[6,8-ditert-butyl-2-[(E)-2-[4-(4-tert-butyl-N-(2-tert-butyl-9,9-diethylfluoren-4-yl)anilino)phenyl]ethenyl]chromen-4-ylidene]propanedinitrile is CCC1(CC)c2ccccc2-c2c(N(c3ccc(/C=C/C4=CC(=C(C#N)C#N)c5cc(C(C)(C)C)cc(C(C)(C)C)c5O4)cc3)c3ccc(C(C)(C)C)cc3)cc(C(C)(C)C)cc21.
What is the InChIKey of 2-[6,8-ditert-butyl-2-[(E)-2-[4-(4-tert-butyl-N-(2-tert-butyl-9,9-diethylfluoren-4-yl)anilino)phenyl]ethenyl]chromen-4-ylidene]propanedinitrile?
The InChIKey is IUAVKCHCAQNQDU-JJKYIXSRSA-N. The full InChI is InChI=1S/C59H65N3O/c1-15-59(16-2)49-20-18-17-19-46(49)53-50(59)32-42(57(9,10)11)34-52(53)62(44-28-24-40(25-29-44)55(3,4)5)43-26-21-38(22-27-43)23-30-45-35-47(39(36-60)37-61)48-31-41(56(6,7)8)33-51(54(48)63-45)58(12,13)14/h17-35H,15-16H2,1-14H3/b30-23+.
What are the key properties of 2-[6,8-ditert-butyl-2-[(E)-2-[4-(4-tert-butyl-N-(2-tert-butyl-9,9-diethylfluoren-4-yl)anilino)phenyl]ethenyl]chromen-4-ylidene]propanedinitrile?
2-[6,8-ditert-butyl-2-[(E)-2-[4-(4-tert-butyl-N-(2-tert-butyl-9,9-diethylfluoren-4-yl)anilino)phenyl]ethenyl]chromen-4-ylidene]propanedinitrile has a molecular weight of 832.19 g/mol, XLogP of 16.22, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6,8-ditert-butyl-2-[(E)-2-[4-(4-tert-butyl-N-(2-tert-butyl-9,9-diethylfluoren-4-yl)anilino)phenyl]ethenyl]chromen-4-ylidene]propanedinitrile is sourced from PubChem (CID 102452939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).