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

C56H63N3O — CID 102485589

IUPAC2-[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
SMILESCC(C)(C)c1ccc(N(c2ccc(/C=C/C3=CC(=C(C#N)C#N)c4cc(C(C)(C)C)cc(C(C)(C)C)c4O3)cc2)c2cc(C(C)(C)C)cc3ccc(C(C)(C)C)cc23)cc1
InChIInChI=1S/C56H63N3O/c1-52(2,3)39-21-25-44(26-22-39)59(50-32-41(54(7,8)9)28-37-19-20-40(29-47(37)50)53(4,5)6)43-23-16-36(17-24-43)18-27-45-33-46(38(34-57)35-58)48-30-42(55(10,11)12)31-49(51(48)60-45)56(13,14)15/h16-33H,1-15H3/b27-18+
InChIKeyHEWUZUVMXLUXRO-OVVQPSECSA-N
MW794.14 g/mol
LogP15.59
Rot. Bonds5

About 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

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 (PubChem CID 102485589) has the molecular formula C56H63N3O and a molecular weight of 794.14 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID102485589
Molecular FormulaC56H63N3O
Molecular Weight794.14 g/mol
Exact Mass793.50
IUPAC Name2-[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
SMILESCC(C)(C)c1ccc(N(c2ccc(/C=C/C3=CC(=C(C#N)C#N)c4cc(C(C)(C)C)cc(C(C)(C)C)c4O3)cc2)c2cc(C(C)(C)C)cc3ccc(C(C)(C)C)cc23)cc1
InChIInChI=1S/C56H63N3O/c1-52(2,3)39-21-25-44(26-22-39)59(50-32-41(54(7,8)9)28-37-19-20-40(29-47(37)50)53(4,5)6)43-23-16-36(17-24-43)18-27-45-33-46(38(34-57)35-58)48-30-42(55(10,11)12)31-49(51(48)60-45)56(13,14)15/h16-33H,1-15H3/b27-18+
InChIKeyHEWUZUVMXLUXRO-OVVQPSECSA-N
XLogP15.59
TPSA60.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.14
LogP ≤ 515.59
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-(3,7-ditert-butylnaphthalen-1-yl)anilino)phenyl]ethenyl]chromen-4-ylidene]propanedinitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1ccc(N(c2ccc(/C=C/C3=CC(=C(C#N)C#N)c4cc(C(C)(C)C)cc(C(C)(C)C)c4O3)cc2)c2cc(C(C)(C)C)cc3ccc(C(C)(C)C)cc23)cc1.
What is the InChIKey of 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?
The InChIKey is HEWUZUVMXLUXRO-OVVQPSECSA-N. The full InChI is InChI=1S/C56H63N3O/c1-52(2,3)39-21-25-44(26-22-39)59(50-32-41(54(7,8)9)28-37-19-20-40(29-47(37)50)53(4,5)6)43-23-16-36(17-24-43)18-27-45-33-46(38(34-57)35-58)48-30-42(55(10,11)12)31-49(51(48)60-45)56(13,14)15/h16-33H,1-15H3/b27-18+.
What are the key properties of 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?
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 has a molecular weight of 794.14 g/mol, XLogP of 15.59, 5 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-(3,7-ditert-butylnaphthalen-1-yl)anilino)phenyl]ethenyl]chromen-4-ylidene]propanedinitrile is sourced from PubChem (CID 102485589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).