4-[3-dibenzofuran-4-yl-5-[4-(N-phenylanilino)phenyl]phenyl]-N,N-diphenylaniline;(3Z)-hexa-1,3,5-triene

C60H46N2O — CID 144795077

About 4-[3-dibenzofuran-4-yl-5-[4-(N-phenylanilino)phenyl]phenyl]-N,N-diphenylaniline;(3Z)-hexa-1,3,5-triene

4-[3-dibenzofuran-4-yl-5-[4-(N-phenylanilino)phenyl]phenyl]-N,N-diphenylaniline;(3Z)-hexa-1,3,5-triene (PubChem CID 144795077) has the molecular formula C60H46N2O and a molecular weight of 811.04 g/mol. Its IUPAC name is 4-[3-dibenzofuran-4-yl-5-[4-(N-phenylanilino)phenyl]phenyl]-N,N-diphenylaniline;(3Z)-hexa-1,3,5-triene.

Molecular Properties

• Compound Name: 4-[3-dibenzofuran-4-yl-5-[4-(N-phenylanilino)phenyl]phenyl]-N,N-diphenylaniline;(3Z)-hexa-1,3,5-triene
• PubChem CID: 144795077
• Molecular Formula: C60H46N2O
• Molecular Weight: 811.04 g/mol
• Exact Mass: 810.36
• IUPAC Name: 4-[3-dibenzofuran-4-yl-5-[4-(N-phenylanilino)phenyl]phenyl]-N,N-diphenylaniline;(3Z)-hexa-1,3,5-triene
• SMILES: C=C/C=C\C=C.c1ccc(N(c2ccccc2)c2ccc(-c3cc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc(-c4cccc5c4oc4ccccc45)c3)cc2)cc1
• InChI: InChI=1S/C54H38N2O.C6H8/c1-5-16-44(17-6-1)55(45-18-7-2-8-19-45)48-32-28-39(29-33-48)41-36-42(38-43(37-41)50-25-15-26-52-51-24-13-14-27-53(51)57-54(50)52)40-30-34-49(35-31-40)56(46-20-9-3-10-21-46)47-22-11-4-12-23-47;1-3-5-6-4-2/h1-38H;3-6H,1-2H2/b;6-5-
• InChIKey: XZXZEYDTFKWYPS-JXGYXAOLSA-N
• XLogP: 17.44
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.04
LogP ≤ 5	17.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-dibenzofuran-4-yl-5-[4-(N-phenylanilino)phenyl]phenyl]-N,N-diphenylaniline;(3Z)-hexa-1,3,5-triene?

The IUPAC name of 4-[3-dibenzofuran-4-yl-5-[4-(N-phenylanilino)phenyl]phenyl]-N,N-diphenylaniline;(3Z)-hexa-1,3,5-triene (CID 144795077) is 4-[3-dibenzofuran-4-yl-5-[4-(N-phenylanilino)phenyl]phenyl]-N,N-diphenylaniline;(3Z)-hexa-1,3,5-triene.

What is the SMILES notation for 4-[3-dibenzofuran-4-yl-5-[4-(N-phenylanilino)phenyl]phenyl]-N,N-diphenylaniline;(3Z)-hexa-1,3,5-triene?

The canonical SMILES for 4-[3-dibenzofuran-4-yl-5-[4-(N-phenylanilino)phenyl]phenyl]-N,N-diphenylaniline;(3Z)-hexa-1,3,5-triene is C=C/C=C\C=C.c1ccc(N(c2ccccc2)c2ccc(-c3cc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc(-c4cccc5c4oc4ccccc45)c3)cc2)cc1.

What is the InChIKey of 4-[3-dibenzofuran-4-yl-5-[4-(N-phenylanilino)phenyl]phenyl]-N,N-diphenylaniline;(3Z)-hexa-1,3,5-triene?

The InChIKey is XZXZEYDTFKWYPS-JXGYXAOLSA-N. The full InChI is InChI=1S/C54H38N2O.C6H8/c1-5-16-44(17-6-1)55(45-18-7-2-8-19-45)48-32-28-39(29-33-48)41-36-42(38-43(37-41)50-25-15-26-52-51-24-13-14-27-53(51)57-54(50)52)40-30-34-49(35-31-40)56(46-20-9-3-10-21-46)47-22-11-4-12-23-47;1-3-5-6-4-2/h1-38H;3-6H,1-2H2/b;6-5-.

What are the key properties of 4-[3-dibenzofuran-4-yl-5-[4-(N-phenylanilino)phenyl]phenyl]-N,N-diphenylaniline;(3Z)-hexa-1,3,5-triene?

4-[3-dibenzofuran-4-yl-5-[4-(N-phenylanilino)phenyl]phenyl]-N,N-diphenylaniline;(3Z)-hexa-1,3,5-triene has a molecular weight of 811.04 g/mol, XLogP of 17.44, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-dibenzofuran-4-yl-5-[4-(N-phenylanilino)phenyl]phenyl]-N,N-diphenylaniline;(3Z)-hexa-1,3,5-triene is sourced from PubChem (CID 144795077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).