2,4,6-tris[2-[4-[N-(3-methylbutyl)anilino]phenyl]ethynyl]benzene-1,3,5-tricarbonitrile

C66H60N6 — CID 101395892

IUPAC2,4,6-tris[2-[4-[N-(3-methylbutyl)anilino]phenyl]ethynyl]benzene-1,3,5-tricarbonitrile
SMILESCC(C)CCN(c1ccccc1)c1ccc(C#Cc2c(C#N)c(C#Cc3ccc(N(CCC(C)C)c4ccccc4)cc3)c(C#N)c(C#Cc3ccc(N(CCC(C)C)c4ccccc4)cc3)c2C#N)cc1
InChIInChI=1S/C66H60N6/c1-49(2)40-43-70(55-16-10-7-11-17-55)58-31-22-52(23-32-58)28-37-61-64(46-67)62(38-29-53-24-33-59(34-25-53)71(44-41-50(3)4)56-18-12-8-13-19-56)66(48-69)63(65(61)47-68)39-30-54-26-35-60(36-27-54)72(45-42-51(5)6)57-20-14-9-15-21-57/h7-27,31-36,49-51H,40-45H2,1-6H3
InChIKeyYEOBSWQYBJCUNG-UHFFFAOYSA-N
MW937.25 g/mol
LogP15.05
Rot. Bonds15

About 2,4,6-tris[2-[4-[N-(3-methylbutyl)anilino]phenyl]ethynyl]benzene-1,3,5-tricarbonitrile

2,4,6-tris[2-[4-[N-(3-methylbutyl)anilino]phenyl]ethynyl]benzene-1,3,5-tricarbonitrile (PubChem CID 101395892) has the molecular formula C66H60N6 and a molecular weight of 937.25 g/mol. Its IUPAC name is 2,4,6-tris[2-[4-[N-(3-methylbutyl)anilino]phenyl]ethynyl]benzene-1,3,5-tricarbonitrile.

Molecular Properties

Compound Name2,4,6-tris[2-[4-[N-(3-methylbutyl)anilino]phenyl]ethynyl]benzene-1,3,5-tricarbonitrile
PubChem CID101395892
Molecular FormulaC66H60N6
Molecular Weight937.25 g/mol
Exact Mass936.49
IUPAC Name2,4,6-tris[2-[4-[N-(3-methylbutyl)anilino]phenyl]ethynyl]benzene-1,3,5-tricarbonitrile
SMILESCC(C)CCN(c1ccccc1)c1ccc(C#Cc2c(C#N)c(C#Cc3ccc(N(CCC(C)C)c4ccccc4)cc3)c(C#N)c(C#Cc3ccc(N(CCC(C)C)c4ccccc4)cc3)c2C#N)cc1
InChIInChI=1S/C66H60N6/c1-49(2)40-43-70(55-16-10-7-11-17-55)58-31-22-52(23-32-58)28-37-61-64(46-67)62(38-29-53-24-33-59(34-25-53)71(44-41-50(3)4)56-18-12-8-13-19-56)66(48-69)63(65(61)47-68)39-30-54-26-35-60(36-27-54)72(45-42-51(5)6)57-20-14-9-15-21-57/h7-27,31-36,49-51H,40-45H2,1-6H3
InChIKeyYEOBSWQYBJCUNG-UHFFFAOYSA-N
XLogP15.05
TPSA81.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500937.25
LogP ≤ 515.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,4,6-tris[2-[4-[N-(3-methylbutyl)anilino]phenyl]ethynyl]benzene-1,3,5-tricarbonitrile 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 2,4,6-tris[2-[4-[N-(3-methylbutyl)anilino]phenyl]ethynyl]benzene-1,3,5-tricarbonitrile?
The IUPAC name of 2,4,6-tris[2-[4-[N-(3-methylbutyl)anilino]phenyl]ethynyl]benzene-1,3,5-tricarbonitrile (CID 101395892) is 2,4,6-tris[2-[4-[N-(3-methylbutyl)anilino]phenyl]ethynyl]benzene-1,3,5-tricarbonitrile.
What is the SMILES notation for 2,4,6-tris[2-[4-[N-(3-methylbutyl)anilino]phenyl]ethynyl]benzene-1,3,5-tricarbonitrile?
The canonical SMILES for 2,4,6-tris[2-[4-[N-(3-methylbutyl)anilino]phenyl]ethynyl]benzene-1,3,5-tricarbonitrile is CC(C)CCN(c1ccccc1)c1ccc(C#Cc2c(C#N)c(C#Cc3ccc(N(CCC(C)C)c4ccccc4)cc3)c(C#N)c(C#Cc3ccc(N(CCC(C)C)c4ccccc4)cc3)c2C#N)cc1.
What is the InChIKey of 2,4,6-tris[2-[4-[N-(3-methylbutyl)anilino]phenyl]ethynyl]benzene-1,3,5-tricarbonitrile?
The InChIKey is YEOBSWQYBJCUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H60N6/c1-49(2)40-43-70(55-16-10-7-11-17-55)58-31-22-52(23-32-58)28-37-61-64(46-67)62(38-29-53-24-33-59(34-25-53)71(44-41-50(3)4)56-18-12-8-13-19-56)66(48-69)63(65(61)47-68)39-30-54-26-35-60(36-27-54)72(45-42-51(5)6)57-20-14-9-15-21-57/h7-27,31-36,49-51H,40-45H2,1-6H3.
What are the key properties of 2,4,6-tris[2-[4-[N-(3-methylbutyl)anilino]phenyl]ethynyl]benzene-1,3,5-tricarbonitrile?
2,4,6-tris[2-[4-[N-(3-methylbutyl)anilino]phenyl]ethynyl]benzene-1,3,5-tricarbonitrile has a molecular weight of 937.25 g/mol, XLogP of 15.05, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris[2-[4-[N-(3-methylbutyl)anilino]phenyl]ethynyl]benzene-1,3,5-tricarbonitrile is sourced from PubChem (CID 101395892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).