N-[(E)-1-phenylbut-1-enyl]-1-triphenylen-2-ylpropan-1-imine

C31H27N — CID 138548623

IUPACN-[(E)-1-phenylbut-1-enyl]-1-triphenylen-2-ylpropan-1-imine
SMILESCC/C=C(/N=C(\CC)c1ccc2c3ccccc3c3ccccc3c2c1)c1ccccc1
InChIInChI=1S/C31H27N/c1-3-12-31(22-13-6-5-7-14-22)32-30(4-2)23-19-20-28-26-17-9-8-15-24(26)25-16-10-11-18-27(25)29(28)21-23/h5-21H,3-4H2,1-2H3/b31-12+,32-30+
InChIKeyUINXWHZJHCMTBK-DZYFHJNRSA-N
MW413.56 g/mol
LogP8.80
Rot. Bonds5

About N-[(E)-1-phenylbut-1-enyl]-1-triphenylen-2-ylpropan-1-imine

N-[(E)-1-phenylbut-1-enyl]-1-triphenylen-2-ylpropan-1-imine (PubChem CID 138548623) has the molecular formula C31H27N and a molecular weight of 413.56 g/mol. Its IUPAC name is N-[(E)-1-phenylbut-1-enyl]-1-triphenylen-2-ylpropan-1-imine.

Molecular Properties

Compound NameN-[(E)-1-phenylbut-1-enyl]-1-triphenylen-2-ylpropan-1-imine
PubChem CID138548623
Molecular FormulaC31H27N
Molecular Weight413.56 g/mol
Exact Mass413.21
IUPAC NameN-[(E)-1-phenylbut-1-enyl]-1-triphenylen-2-ylpropan-1-imine
SMILESCC/C=C(/N=C(\CC)c1ccc2c3ccccc3c3ccccc3c2c1)c1ccccc1
InChIInChI=1S/C31H27N/c1-3-12-31(22-13-6-5-7-14-22)32-30(4-2)23-19-20-28-26-17-9-8-15-24(26)25-16-10-11-18-27(25)29(28)21-23/h5-21H,3-4H2,1-2H3/b31-12+,32-30+
InChIKeyUINXWHZJHCMTBK-DZYFHJNRSA-N
XLogP8.80
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.56
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 N-[(E)-1-phenylbut-1-enyl]-1-triphenylen-2-ylpropan-1-imine?
The IUPAC name of N-[(E)-1-phenylbut-1-enyl]-1-triphenylen-2-ylpropan-1-imine (CID 138548623) is N-[(E)-1-phenylbut-1-enyl]-1-triphenylen-2-ylpropan-1-imine.
What is the SMILES notation for N-[(E)-1-phenylbut-1-enyl]-1-triphenylen-2-ylpropan-1-imine?
The canonical SMILES for N-[(E)-1-phenylbut-1-enyl]-1-triphenylen-2-ylpropan-1-imine is CC/C=C(/N=C(\CC)c1ccc2c3ccccc3c3ccccc3c2c1)c1ccccc1.
What is the InChIKey of N-[(E)-1-phenylbut-1-enyl]-1-triphenylen-2-ylpropan-1-imine?
The InChIKey is UINXWHZJHCMTBK-DZYFHJNRSA-N. The full InChI is InChI=1S/C31H27N/c1-3-12-31(22-13-6-5-7-14-22)32-30(4-2)23-19-20-28-26-17-9-8-15-24(26)25-16-10-11-18-27(25)29(28)21-23/h5-21H,3-4H2,1-2H3/b31-12+,32-30+.
What are the key properties of N-[(E)-1-phenylbut-1-enyl]-1-triphenylen-2-ylpropan-1-imine?
N-[(E)-1-phenylbut-1-enyl]-1-triphenylen-2-ylpropan-1-imine has a molecular weight of 413.56 g/mol, XLogP of 8.80, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-phenylbut-1-enyl]-1-triphenylen-2-ylpropan-1-imine is sourced from PubChem (CID 138548623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).