3-[3-(3-ethenylphenyl)phenyl]-N-[4-[4-(N-[3-[3-(3-ethenylphenyl)phenyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline

C64H48N2 — CID 58113558

About 3-[3-(3-ethenylphenyl)phenyl]-N-[4-[4-(N-[3-[3-(3-ethenylphenyl)phenyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline

3-[3-(3-ethenylphenyl)phenyl]-N-[4-[4-(N-[3-[3-(3-ethenylphenyl)phenyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline (PubChem CID 58113558) has the molecular formula C64H48N2 and a molecular weight of 845.10 g/mol. Its IUPAC name is 3-[3-(3-ethenylphenyl)phenyl]-N-[4-[4-(N-[3-[3-(3-ethenylphenyl)phenyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline.

Molecular Properties

• Compound Name: 3-[3-(3-ethenylphenyl)phenyl]-N-[4-[4-(N-[3-[3-(3-ethenylphenyl)phenyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline
• PubChem CID: 58113558
• Molecular Formula: C64H48N2
• Molecular Weight: 845.10 g/mol
• Exact Mass: 844.38
• IUPAC Name: 3-[3-(3-ethenylphenyl)phenyl]-N-[4-[4-(N-[3-[3-(3-ethenylphenyl)phenyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline
• SMILES: C=Cc1cccc(-c2cccc(-c3cccc(N(c4ccccc4)c4ccc(-c5ccc(N(c6ccccc6)c6cccc(-c7cccc(-c8cccc(C=C)c8)c7)c6)cc5)cc4)c3)c2)c1
• InChI: InChI=1S/C64H48N2/c1-3-47-17-11-19-51(41-47)53-21-13-23-55(43-53)57-25-15-31-63(45-57)65(59-27-7-5-8-28-59)61-37-33-49(34-38-61)50-35-39-62(40-36-50)66(60-29-9-6-10-30-60)64-32-16-26-58(46-64)56-24-14-22-54(44-56)52-20-12-18-48(4-2)42-52/h3-46H,1-2H2
• InChIKey: CGIHJKYDYJPODQ-UHFFFAOYSA-N
• XLogP: 18.25
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.10
LogP ≤ 5	18.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-ethenylphenyl)phenyl]-N-[4-[4-(N-[3-[3-(3-ethenylphenyl)phenyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline?

The IUPAC name of 3-[3-(3-ethenylphenyl)phenyl]-N-[4-[4-(N-[3-[3-(3-ethenylphenyl)phenyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline (CID 58113558) is 3-[3-(3-ethenylphenyl)phenyl]-N-[4-[4-(N-[3-[3-(3-ethenylphenyl)phenyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline.

What is the SMILES notation for 3-[3-(3-ethenylphenyl)phenyl]-N-[4-[4-(N-[3-[3-(3-ethenylphenyl)phenyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline?

The canonical SMILES for 3-[3-(3-ethenylphenyl)phenyl]-N-[4-[4-(N-[3-[3-(3-ethenylphenyl)phenyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline is C=Cc1cccc(-c2cccc(-c3cccc(N(c4ccccc4)c4ccc(-c5ccc(N(c6ccccc6)c6cccc(-c7cccc(-c8cccc(C=C)c8)c7)c6)cc5)cc4)c3)c2)c1.

What is the InChIKey of 3-[3-(3-ethenylphenyl)phenyl]-N-[4-[4-(N-[3-[3-(3-ethenylphenyl)phenyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline?

The InChIKey is CGIHJKYDYJPODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H48N2/c1-3-47-17-11-19-51(41-47)53-21-13-23-55(43-53)57-25-15-31-63(45-57)65(59-27-7-5-8-28-59)61-37-33-49(34-38-61)50-35-39-62(40-36-50)66(60-29-9-6-10-30-60)64-32-16-26-58(46-64)56-24-14-22-54(44-56)52-20-12-18-48(4-2)42-52/h3-46H,1-2H2.

What are the key properties of 3-[3-(3-ethenylphenyl)phenyl]-N-[4-[4-(N-[3-[3-(3-ethenylphenyl)phenyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline?

3-[3-(3-ethenylphenyl)phenyl]-N-[4-[4-(N-[3-[3-(3-ethenylphenyl)phenyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline has a molecular weight of 845.10 g/mol, XLogP of 18.25, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(3-ethenylphenyl)phenyl]-N-[4-[4-(N-[3-[3-(3-ethenylphenyl)phenyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline is sourced from PubChem (CID 58113558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).