2-[[4-[2-[2,5-dihexadecoxy-4-(2-naphthalen-2-ylethynyl)phenyl]ethynyl]phenyl]methylidene]propanedinitrile

C62H80N2O2 — CID 132839501

IUPAC2-[[4-[2-[2,5-dihexadecoxy-4-(2-naphthalen-2-ylethynyl)phenyl]ethynyl]phenyl]methylidene]propanedinitrile
SMILESCCCCCCCCCCCCCCCCOc1cc(C#Cc2ccc3ccccc3c2)c(OCCCCCCCCCCCCCCCC)cc1C#Cc1ccc(C=C(C#N)C#N)cc1
InChIInChI=1S/C62H80N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-45-65-61-50-60(44-41-55-40-42-57-33-29-30-34-58(57)48-55)62(66-46-32-28-26-24-22-20-18-16-14-12-10-8-6-4-2)49-59(61)43-39-53-35-37-54(38-36-53)47-56(51-63)52-64/h29-30,33-38,40,42,47-50H,3-28,31-32,45-46H2,1-2H3
InChIKeyJSJRVWKAMSGZJA-UHFFFAOYSA-N
MW885.33 g/mol
LogP17.79
Rot. Bonds33

About 2-[[4-[2-[2,5-dihexadecoxy-4-(2-naphthalen-2-ylethynyl)phenyl]ethynyl]phenyl]methylidene]propanedinitrile

2-[[4-[2-[2,5-dihexadecoxy-4-(2-naphthalen-2-ylethynyl)phenyl]ethynyl]phenyl]methylidene]propanedinitrile (PubChem CID 132839501) has the molecular formula C62H80N2O2 and a molecular weight of 885.33 g/mol. Its IUPAC name is 2-[[4-[2-[2,5-dihexadecoxy-4-(2-naphthalen-2-ylethynyl)phenyl]ethynyl]phenyl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-[2-[2,5-dihexadecoxy-4-(2-naphthalen-2-ylethynyl)phenyl]ethynyl]phenyl]methylidene]propanedinitrile
PubChem CID132839501
Molecular FormulaC62H80N2O2
Molecular Weight885.33 g/mol
Exact Mass884.62
IUPAC Name2-[[4-[2-[2,5-dihexadecoxy-4-(2-naphthalen-2-ylethynyl)phenyl]ethynyl]phenyl]methylidene]propanedinitrile
SMILESCCCCCCCCCCCCCCCCOc1cc(C#Cc2ccc3ccccc3c2)c(OCCCCCCCCCCCCCCCC)cc1C#Cc1ccc(C=C(C#N)C#N)cc1
InChIInChI=1S/C62H80N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-45-65-61-50-60(44-41-55-40-42-57-33-29-30-34-58(57)48-55)62(66-46-32-28-26-24-22-20-18-16-14-12-10-8-6-4-2)49-59(61)43-39-53-35-37-54(38-36-53)47-56(51-63)52-64/h29-30,33-38,40,42,47-50H,3-28,31-32,45-46H2,1-2H3
InChIKeyJSJRVWKAMSGZJA-UHFFFAOYSA-N
XLogP17.79
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.33
LogP ≤ 517.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[4-[2-[2,5-dihexadecoxy-4-(2-naphthalen-2-ylethynyl)phenyl]ethynyl]phenyl]methylidene]propanedinitrile with MolForge

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

Launch Full Analysis

Related Compounds

2-[2-[2,5-dibutoxy-4-[2-[2,5-dibutoxy-4-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]-6-methoxynaphthalene
CID 102449941
1,4-bis[4-(4-dodecoxyphenyl)-2-[2-(4-dodecoxyphenyl)ethynyl]but-1-en-3-ynyl]benzene
CID 10996874
1-[2-[4-[2-[4,5-didodecoxy-2-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]-4,5-didodecoxy-2-(2-phenylethynyl)benzene
CID 102522534
2,6-bis[2-(4-heptoxyphenyl)ethynyl]naphthalene
CID 58721178
2-[(3-pentoxyphenyl)methylidene]propanedinitrile
CID 83476785
1,4-didodecoxy-2,5-bis[2-(4-ethynylphenyl)ethynyl]benzene
CID 166512403
4-[2-[4-[2-[3,5-bis[2-[4-[2-(4-cyanophenyl)ethynyl]phenyl]ethynyl]-2,4,6-tris[2-[2,5-didecoxy-4-[2-[4-(N-phenylanilino)phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzonitrile
CID 102253099
[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[2,5-dihexoxy-4-[2-[4-(2-sulfanylideneacetyl)oxyphenyl]ethynyl]phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl] 2-sulfanylideneacetate
CID 101336076
2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[2,5-dihexoxy-4-[2-[4-(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl]ethynyl-trimethylsilane
CID 102073656
4-[2-[4-[2-[4-[2-[2,5-dihexoxy-4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]pyridine
CID 139089318
(Z)-2-[4-[(Z)-1-cyano-2-[4-[(E)-2-phenylethenyl]phenyl]ethenyl]-2,5-dihexoxyphenyl]-3-[4-[(E)-2-phenylethenyl]phenyl]prop-2-enenitrile
CID 101126957
2-benzylidenepropanedinitrile;1-chloropentane
CID 175325139

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[2,5-dihexadecoxy-4-(2-naphthalen-2-ylethynyl)phenyl]ethynyl]phenyl]methylidene]propanedinitrile?
The IUPAC name of 2-[[4-[2-[2,5-dihexadecoxy-4-(2-naphthalen-2-ylethynyl)phenyl]ethynyl]phenyl]methylidene]propanedinitrile (CID 132839501) is 2-[[4-[2-[2,5-dihexadecoxy-4-(2-naphthalen-2-ylethynyl)phenyl]ethynyl]phenyl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-[2-[2,5-dihexadecoxy-4-(2-naphthalen-2-ylethynyl)phenyl]ethynyl]phenyl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[4-[2-[2,5-dihexadecoxy-4-(2-naphthalen-2-ylethynyl)phenyl]ethynyl]phenyl]methylidene]propanedinitrile is CCCCCCCCCCCCCCCCOc1cc(C#Cc2ccc3ccccc3c2)c(OCCCCCCCCCCCCCCCC)cc1C#Cc1ccc(C=C(C#N)C#N)cc1.
What is the InChIKey of 2-[[4-[2-[2,5-dihexadecoxy-4-(2-naphthalen-2-ylethynyl)phenyl]ethynyl]phenyl]methylidene]propanedinitrile?
The InChIKey is JSJRVWKAMSGZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H80N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-45-65-61-50-60(44-41-55-40-42-57-33-29-30-34-58(57)48-55)62(66-46-32-28-26-24-22-20-18-16-14-12-10-8-6-4-2)49-59(61)43-39-53-35-37-54(38-36-53)47-56(51-63)52-64/h29-30,33-38,40,42,47-50H,3-28,31-32,45-46H2,1-2H3.
What are the key properties of 2-[[4-[2-[2,5-dihexadecoxy-4-(2-naphthalen-2-ylethynyl)phenyl]ethynyl]phenyl]methylidene]propanedinitrile?
2-[[4-[2-[2,5-dihexadecoxy-4-(2-naphthalen-2-ylethynyl)phenyl]ethynyl]phenyl]methylidene]propanedinitrile has a molecular weight of 885.33 g/mol, XLogP of 17.79, 33 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[2,5-dihexadecoxy-4-(2-naphthalen-2-ylethynyl)phenyl]ethynyl]phenyl]methylidene]propanedinitrile is sourced from PubChem (CID 132839501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).