1,3,5-tris[(E)-2-(3,5-dihexylphenyl)ethenyl]benzene

C66H96 — CID 101355748

IUPAC1,3,5-tris[(E)-2-(3,5-dihexylphenyl)ethenyl]benzene
SMILESCCCCCCc1cc(/C=C/c2cc(/C=C/c3cc(CCCCCC)cc(CCCCCC)c3)cc(/C=C/c3cc(CCCCCC)cc(CCCCCC)c3)c2)cc(CCCCCC)c1
InChIInChI=1S/C66H96/c1-7-13-19-25-31-55-43-56(32-26-20-14-8-2)47-61(46-55)37-40-64-52-65(41-38-62-48-57(33-27-21-15-9-3)44-58(49-62)34-28-22-16-10-4)54-66(53-64)42-39-63-50-59(35-29-23-17-11-5)45-60(51-63)36-30-24-18-12-6/h37-54H,7-36H2,1-6H3/b40-37+,41-38+,42-39+
InChIKeyXBNHUUJILABYFW-FHJKABMISA-N
MW889.49 g/mol
LogP20.93
Rot. Bonds36

About 1,3,5-tris[(E)-2-(3,5-dihexylphenyl)ethenyl]benzene

1,3,5-tris[(E)-2-(3,5-dihexylphenyl)ethenyl]benzene (PubChem CID 101355748) has the molecular formula C66H96 and a molecular weight of 889.49 g/mol. Its IUPAC name is 1,3,5-tris[(E)-2-(3,5-dihexylphenyl)ethenyl]benzene.

Molecular Properties

Compound Name1,3,5-tris[(E)-2-(3,5-dihexylphenyl)ethenyl]benzene
PubChem CID101355748
Molecular FormulaC66H96
Molecular Weight889.49 g/mol
Exact Mass888.75
IUPAC Name1,3,5-tris[(E)-2-(3,5-dihexylphenyl)ethenyl]benzene
SMILESCCCCCCc1cc(/C=C/c2cc(/C=C/c3cc(CCCCCC)cc(CCCCCC)c3)cc(/C=C/c3cc(CCCCCC)cc(CCCCCC)c3)c2)cc(CCCCCC)c1
InChIInChI=1S/C66H96/c1-7-13-19-25-31-55-43-56(32-26-20-14-8-2)47-61(46-55)37-40-64-52-65(41-38-62-48-57(33-27-21-15-9-3)44-58(49-62)34-28-22-16-10-4)54-66(53-64)42-39-63-50-59(35-29-23-17-11-5)45-60(51-63)36-30-24-18-12-6/h37-54H,7-36H2,1-6H3/b40-37+,41-38+,42-39+
InChIKeyXBNHUUJILABYFW-FHJKABMISA-N
XLogP20.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds36
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.49
LogP ≤ 520.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,3,5-tris[(E)-2-(3,5-dihexylphenyl)ethenyl]benzene 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

1-butyl-3,5-di(tetradecyl)benzene
CID 91192270
1-methyl-3,5-di(pentadecyl)benzene
CID 58289216
1-ethyl-3,5-di(tetradecyl)benzene
CID 91801932
1,3-didecyl-5-(3,5-didecylphenyl)benzene
CID 150677432
1-ethyl-3-heptyl-5-propylbenzene
CID 141210303
(3,5-dihexylphenyl)methanamine
CID 174558763
1-ethyl-3-methyl-5-pentylbenzene
CID 142401293
2-[3-[(E)-pent-1-enyl]-5-pentylphenyl]acetic acid
CID 153458828
1,3-di(tetradecyl)benzene
CID 91053224
(3,5-dioctylphenyl)-trimethylsilane
CID 156630407
N,N-dimethyl-1-[3-[(Z)-6-octyltetradec-1-enyl]-5-pentylphenyl]methanamine
CID 146359679
4-nonyl-2,6-bis(2-phenylethenyl)phenol
CID 54556617

Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris[(E)-2-(3,5-dihexylphenyl)ethenyl]benzene?
The IUPAC name of 1,3,5-tris[(E)-2-(3,5-dihexylphenyl)ethenyl]benzene (CID 101355748) is 1,3,5-tris[(E)-2-(3,5-dihexylphenyl)ethenyl]benzene.
What is the SMILES notation for 1,3,5-tris[(E)-2-(3,5-dihexylphenyl)ethenyl]benzene?
The canonical SMILES for 1,3,5-tris[(E)-2-(3,5-dihexylphenyl)ethenyl]benzene is CCCCCCc1cc(/C=C/c2cc(/C=C/c3cc(CCCCCC)cc(CCCCCC)c3)cc(/C=C/c3cc(CCCCCC)cc(CCCCCC)c3)c2)cc(CCCCCC)c1.
What is the InChIKey of 1,3,5-tris[(E)-2-(3,5-dihexylphenyl)ethenyl]benzene?
The InChIKey is XBNHUUJILABYFW-FHJKABMISA-N. The full InChI is InChI=1S/C66H96/c1-7-13-19-25-31-55-43-56(32-26-20-14-8-2)47-61(46-55)37-40-64-52-65(41-38-62-48-57(33-27-21-15-9-3)44-58(49-62)34-28-22-16-10-4)54-66(53-64)42-39-63-50-59(35-29-23-17-11-5)45-60(51-63)36-30-24-18-12-6/h37-54H,7-36H2,1-6H3/b40-37+,41-38+,42-39+.
What are the key properties of 1,3,5-tris[(E)-2-(3,5-dihexylphenyl)ethenyl]benzene?
1,3,5-tris[(E)-2-(3,5-dihexylphenyl)ethenyl]benzene has a molecular weight of 889.49 g/mol, XLogP of 20.93, 36 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris[(E)-2-(3,5-dihexylphenyl)ethenyl]benzene is sourced from PubChem (CID 101355748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).