4-[4-[2-[4-[4-(N-[4-[4-(1,2-diphenylethyl)phenyl]phenyl]anilino)phenyl]phenyl]-2-phenylethyl]phenyl]-N,N-diphenylaniline

C76H60N2 — CID 143893805

About 4-[4-[2-[4-[4-(N-[4-[4-(1,2-diphenylethyl)phenyl]phenyl]anilino)phenyl]phenyl]-2-phenylethyl]phenyl]-N,N-diphenylaniline

4-[4-[2-[4-[4-(N-[4-[4-(1,2-diphenylethyl)phenyl]phenyl]anilino)phenyl]phenyl]-2-phenylethyl]phenyl]-N,N-diphenylaniline (PubChem CID 143893805) has the molecular formula C76H60N2 and a molecular weight of 1001.33 g/mol. Its IUPAC name is 4-[4-[2-[4-[4-(N-[4-[4-(1,2-diphenylethyl)phenyl]phenyl]anilino)phenyl]phenyl]-2-phenylethyl]phenyl]-N,N-diphenylaniline.

Molecular Properties

• Compound Name: 4-[4-[2-[4-[4-(N-[4-[4-(1,2-diphenylethyl)phenyl]phenyl]anilino)phenyl]phenyl]-2-phenylethyl]phenyl]-N,N-diphenylaniline
• PubChem CID: 143893805
• Molecular Formula: C76H60N2
• Molecular Weight: 1001.33 g/mol
• Exact Mass: 1000.48
• IUPAC Name: 4-[4-[2-[4-[4-(N-[4-[4-(1,2-diphenylethyl)phenyl]phenyl]anilino)phenyl]phenyl]-2-phenylethyl]phenyl]-N,N-diphenylaniline
• SMILES: c1ccc(CC(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4ccc(-c5ccc(C(Cc6ccc(-c7ccc(N(c8ccccc8)c8ccccc8)cc7)cc6)c6ccccc6)cc5)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C76H60N2/c1-7-19-57(20-8-1)55-75(65-21-9-2-10-22-65)67-39-35-60(36-40-67)63-45-51-73(52-46-63)78(71-29-17-6-18-30-71)74-53-47-64(48-54-74)61-37-41-68(42-38-61)76(66-23-11-3-12-24-66)56-58-31-33-59(34-32-58)62-43-49-72(50-44-62)77(69-25-13-4-14-26-69)70-27-15-5-16-28-70/h1-54,75-76H,55-56H2
• InChIKey: JMDJYIYRSNBOFL-UHFFFAOYSA-N
• XLogP: 20.38
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 17
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1001.33
LogP ≤ 5	20.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-[4-(N-[4-[4-(1,2-diphenylethyl)phenyl]phenyl]anilino)phenyl]phenyl]-2-phenylethyl]phenyl]-N,N-diphenylaniline?

The IUPAC name of 4-[4-[2-[4-[4-(N-[4-[4-(1,2-diphenylethyl)phenyl]phenyl]anilino)phenyl]phenyl]-2-phenylethyl]phenyl]-N,N-diphenylaniline (CID 143893805) is 4-[4-[2-[4-[4-(N-[4-[4-(1,2-diphenylethyl)phenyl]phenyl]anilino)phenyl]phenyl]-2-phenylethyl]phenyl]-N,N-diphenylaniline.

What is the SMILES notation for 4-[4-[2-[4-[4-(N-[4-[4-(1,2-diphenylethyl)phenyl]phenyl]anilino)phenyl]phenyl]-2-phenylethyl]phenyl]-N,N-diphenylaniline?

The canonical SMILES for 4-[4-[2-[4-[4-(N-[4-[4-(1,2-diphenylethyl)phenyl]phenyl]anilino)phenyl]phenyl]-2-phenylethyl]phenyl]-N,N-diphenylaniline is c1ccc(CC(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4ccc(-c5ccc(C(Cc6ccc(-c7ccc(N(c8ccccc8)c8ccccc8)cc7)cc6)c6ccccc6)cc5)cc4)cc3)cc2)cc1.

What is the InChIKey of 4-[4-[2-[4-[4-(N-[4-[4-(1,2-diphenylethyl)phenyl]phenyl]anilino)phenyl]phenyl]-2-phenylethyl]phenyl]-N,N-diphenylaniline?

The InChIKey is JMDJYIYRSNBOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H60N2/c1-7-19-57(20-8-1)55-75(65-21-9-2-10-22-65)67-39-35-60(36-40-67)63-45-51-73(52-46-63)78(71-29-17-6-18-30-71)74-53-47-64(48-54-74)61-37-41-68(42-38-61)76(66-23-11-3-12-24-66)56-58-31-33-59(34-32-58)62-43-49-72(50-44-62)77(69-25-13-4-14-26-69)70-27-15-5-16-28-70/h1-54,75-76H,55-56H2.

What are the key properties of 4-[4-[2-[4-[4-(N-[4-[4-(1,2-diphenylethyl)phenyl]phenyl]anilino)phenyl]phenyl]-2-phenylethyl]phenyl]-N,N-diphenylaniline?

4-[4-[2-[4-[4-(N-[4-[4-(1,2-diphenylethyl)phenyl]phenyl]anilino)phenyl]phenyl]-2-phenylethyl]phenyl]-N,N-diphenylaniline has a molecular weight of 1001.33 g/mol, XLogP of 20.38, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[4-[4-(N-[4-[4-(1,2-diphenylethyl)phenyl]phenyl]anilino)phenyl]phenyl]-2-phenylethyl]phenyl]-N,N-diphenylaniline is sourced from PubChem (CID 143893805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).