1-N,1-N,4-N-triphenyl-4-N-[4-[4-[2-phenyl-2-[4-(N-phenylanilino)phenyl]ethyl]phenyl]phenyl]benzene-1,4-diamine

C62H49N3 — CID 123954452

About 1-N,1-N,4-N-triphenyl-4-N-[4-[4-[2-phenyl-2-[4-(N-phenylanilino)phenyl]ethyl]phenyl]phenyl]benzene-1,4-diamine

1-N,1-N,4-N-triphenyl-4-N-[4-[4-[2-phenyl-2-[4-(N-phenylanilino)phenyl]ethyl]phenyl]phenyl]benzene-1,4-diamine (PubChem CID 123954452) has the molecular formula C62H49N3 and a molecular weight of 836.10 g/mol. Its IUPAC name is 1-N,1-N,4-N-triphenyl-4-N-[4-[4-[2-phenyl-2-[4-(N-phenylanilino)phenyl]ethyl]phenyl]phenyl]benzene-1,4-diamine.

Molecular Properties

• Compound Name: 1-N,1-N,4-N-triphenyl-4-N-[4-[4-[2-phenyl-2-[4-(N-phenylanilino)phenyl]ethyl]phenyl]phenyl]benzene-1,4-diamine
• PubChem CID: 123954452
• Molecular Formula: C62H49N3
• Molecular Weight: 836.10 g/mol
• Exact Mass: 835.39
• IUPAC Name: 1-N,1-N,4-N-triphenyl-4-N-[4-[4-[2-phenyl-2-[4-(N-phenylanilino)phenyl]ethyl]phenyl]phenyl]benzene-1,4-diamine
• SMILES: c1ccc(C(Cc2ccc(-c3ccc(N(c4ccccc4)c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)cc2)c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1
• InChI: InChI=1S/C62H49N3/c1-7-19-51(20-8-1)62(52-37-41-59(42-38-52)63(53-21-9-2-10-22-53)54-23-11-3-12-24-54)47-48-31-33-49(34-32-48)50-35-39-58(40-36-50)65(57-29-17-6-18-30-57)61-45-43-60(44-46-61)64(55-25-13-4-14-26-55)56-27-15-5-16-28-56/h1-46,62H,47H2
• InChIKey: MYVSIIRXKKYUJZ-UHFFFAOYSA-N
• XLogP: 17.14
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.10
LogP ≤ 5	17.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N,4-N-triphenyl-4-N-[4-[4-[2-phenyl-2-[4-(N-phenylanilino)phenyl]ethyl]phenyl]phenyl]benzene-1,4-diamine?

The IUPAC name of 1-N,1-N,4-N-triphenyl-4-N-[4-[4-[2-phenyl-2-[4-(N-phenylanilino)phenyl]ethyl]phenyl]phenyl]benzene-1,4-diamine (CID 123954452) is 1-N,1-N,4-N-triphenyl-4-N-[4-[4-[2-phenyl-2-[4-(N-phenylanilino)phenyl]ethyl]phenyl]phenyl]benzene-1,4-diamine.

What is the SMILES notation for 1-N,1-N,4-N-triphenyl-4-N-[4-[4-[2-phenyl-2-[4-(N-phenylanilino)phenyl]ethyl]phenyl]phenyl]benzene-1,4-diamine?

The canonical SMILES for 1-N,1-N,4-N-triphenyl-4-N-[4-[4-[2-phenyl-2-[4-(N-phenylanilino)phenyl]ethyl]phenyl]phenyl]benzene-1,4-diamine is c1ccc(C(Cc2ccc(-c3ccc(N(c4ccccc4)c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)cc2)c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1.

What is the InChIKey of 1-N,1-N,4-N-triphenyl-4-N-[4-[4-[2-phenyl-2-[4-(N-phenylanilino)phenyl]ethyl]phenyl]phenyl]benzene-1,4-diamine?

The InChIKey is MYVSIIRXKKYUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H49N3/c1-7-19-51(20-8-1)62(52-37-41-59(42-38-52)63(53-21-9-2-10-22-53)54-23-11-3-12-24-54)47-48-31-33-49(34-32-48)50-35-39-58(40-36-50)65(57-29-17-6-18-30-57)61-45-43-60(44-46-61)64(55-25-13-4-14-26-55)56-27-15-5-16-28-56/h1-46,62H,47H2.

What are the key properties of 1-N,1-N,4-N-triphenyl-4-N-[4-[4-[2-phenyl-2-[4-(N-phenylanilino)phenyl]ethyl]phenyl]phenyl]benzene-1,4-diamine?

1-N,1-N,4-N-triphenyl-4-N-[4-[4-[2-phenyl-2-[4-(N-phenylanilino)phenyl]ethyl]phenyl]phenyl]benzene-1,4-diamine has a molecular weight of 836.10 g/mol, XLogP of 17.14, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,1-N,4-N-triphenyl-4-N-[4-[4-[2-phenyl-2-[4-(N-phenylanilino)phenyl]ethyl]phenyl]phenyl]benzene-1,4-diamine is sourced from PubChem (CID 123954452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).