3-[(1E)-hexa-1,5-dienyl]-N,N-bis(4-phenanthren-9-ylphenyl)-5-phenylaniline

C58H43N — CID 159312251

IUPAC3-[(1E)-hexa-1,5-dienyl]-N,N-bis(4-phenanthren-9-ylphenyl)-5-phenylaniline
SMILESC=CCC/C=C/c1cc(-c2ccccc2)cc(N(c2ccc(-c3cc4ccccc4c4ccccc34)cc2)c2ccc(-c3cc4ccccc4c4ccccc34)cc2)c1
InChIInChI=1S/C58H43N/c1-2-3-4-6-17-41-36-47(42-18-7-5-8-19-42)38-50(37-41)59(48-32-28-43(29-33-48)57-39-45-20-9-11-22-51(45)53-24-13-15-26-55(53)57)49-34-30-44(31-35-49)58-40-46-21-10-12-23-52(46)54-25-14-16-27-56(54)58/h2,5-40H,1,3-4H2/b17-6+
InChIKeyRBCHYSUWZBOMBV-UBKPWBPPSA-N
MW753.99 g/mol
LogP16.75
Rot. Bonds10

About 3-[(1E)-hexa-1,5-dienyl]-N,N-bis(4-phenanthren-9-ylphenyl)-5-phenylaniline

3-[(1E)-hexa-1,5-dienyl]-N,N-bis(4-phenanthren-9-ylphenyl)-5-phenylaniline (PubChem CID 159312251) has the molecular formula C58H43N and a molecular weight of 753.99 g/mol. Its IUPAC name is 3-[(1E)-hexa-1,5-dienyl]-N,N-bis(4-phenanthren-9-ylphenyl)-5-phenylaniline.

Molecular Properties

Compound Name3-[(1E)-hexa-1,5-dienyl]-N,N-bis(4-phenanthren-9-ylphenyl)-5-phenylaniline
PubChem CID159312251
Molecular FormulaC58H43N
Molecular Weight753.99 g/mol
Exact Mass753.34
IUPAC Name3-[(1E)-hexa-1,5-dienyl]-N,N-bis(4-phenanthren-9-ylphenyl)-5-phenylaniline
SMILESC=CCC/C=C/c1cc(-c2ccccc2)cc(N(c2ccc(-c3cc4ccccc4c4ccccc34)cc2)c2ccc(-c3cc4ccccc4c4ccccc34)cc2)c1
InChIInChI=1S/C58H43N/c1-2-3-4-6-17-41-36-47(42-18-7-5-8-19-42)38-50(37-41)59(48-32-28-43(29-33-48)57-39-45-20-9-11-22-51(45)53-24-13-15-26-55(53)57)49-34-30-44(31-35-49)58-40-46-21-10-12-23-52(46)54-25-14-16-27-56(54)58/h2,5-40H,1,3-4H2/b17-6+
InChIKeyRBCHYSUWZBOMBV-UBKPWBPPSA-N
XLogP16.75
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.99
LogP ≤ 516.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1E)-hexa-1,5-dienyl]-N,N-bis(4-phenanthren-9-ylphenyl)-5-phenylaniline?
The IUPAC name of 3-[(1E)-hexa-1,5-dienyl]-N,N-bis(4-phenanthren-9-ylphenyl)-5-phenylaniline (CID 159312251) is 3-[(1E)-hexa-1,5-dienyl]-N,N-bis(4-phenanthren-9-ylphenyl)-5-phenylaniline.
What is the SMILES notation for 3-[(1E)-hexa-1,5-dienyl]-N,N-bis(4-phenanthren-9-ylphenyl)-5-phenylaniline?
The canonical SMILES for 3-[(1E)-hexa-1,5-dienyl]-N,N-bis(4-phenanthren-9-ylphenyl)-5-phenylaniline is C=CCC/C=C/c1cc(-c2ccccc2)cc(N(c2ccc(-c3cc4ccccc4c4ccccc34)cc2)c2ccc(-c3cc4ccccc4c4ccccc34)cc2)c1.
What is the InChIKey of 3-[(1E)-hexa-1,5-dienyl]-N,N-bis(4-phenanthren-9-ylphenyl)-5-phenylaniline?
The InChIKey is RBCHYSUWZBOMBV-UBKPWBPPSA-N. The full InChI is InChI=1S/C58H43N/c1-2-3-4-6-17-41-36-47(42-18-7-5-8-19-42)38-50(37-41)59(48-32-28-43(29-33-48)57-39-45-20-9-11-22-51(45)53-24-13-15-26-55(53)57)49-34-30-44(31-35-49)58-40-46-21-10-12-23-52(46)54-25-14-16-27-56(54)58/h2,5-40H,1,3-4H2/b17-6+.
What are the key properties of 3-[(1E)-hexa-1,5-dienyl]-N,N-bis(4-phenanthren-9-ylphenyl)-5-phenylaniline?
3-[(1E)-hexa-1,5-dienyl]-N,N-bis(4-phenanthren-9-ylphenyl)-5-phenylaniline has a molecular weight of 753.99 g/mol, XLogP of 16.75, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1E)-hexa-1,5-dienyl]-N,N-bis(4-phenanthren-9-ylphenyl)-5-phenylaniline is sourced from PubChem (CID 159312251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).