4-[4-(N-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]anilino)phenyl]-N,N-diphenylaniline

C60H42N2 — CID 59221810

About 4-[4-(N-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]anilino)phenyl]-N,N-diphenylaniline

4-[4-(N-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]anilino)phenyl]-N,N-diphenylaniline (PubChem CID 59221810) has the molecular formula C60H42N2 and a molecular weight of 791.01 g/mol. Its IUPAC name is 4-[4-(N-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]anilino)phenyl]-N,N-diphenylaniline.

Molecular Properties

• Compound Name: 4-[4-(N-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]anilino)phenyl]-N,N-diphenylaniline
• PubChem CID: 59221810
• Molecular Formula: C60H42N2
• Molecular Weight: 791.01 g/mol
• Exact Mass: 790.33
• IUPAC Name: 4-[4-(N-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]anilino)phenyl]-N,N-diphenylaniline
• SMILES: c1ccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4ccc(-c5c6ccccc6c(-c6cccc7ccccc67)c6ccccc56)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C60H42N2/c1-4-19-47(20-5-1)61(48-21-6-2-7-22-48)50-37-31-43(32-38-50)44-33-39-51(40-34-44)62(49-23-8-3-9-24-49)52-41-35-46(36-42-52)59-55-26-12-14-28-57(55)60(58-29-15-13-27-56(58)59)54-30-16-18-45-17-10-11-25-53(45)54/h1-42H
• InChIKey: NXWZLFHDYFEMFA-UHFFFAOYSA-N
• XLogP: 17.09
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.01
LogP ≤ 5	17.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-(N-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]anilino)phenyl]-N,N-diphenylaniline?

The IUPAC name of 4-[4-(N-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]anilino)phenyl]-N,N-diphenylaniline (CID 59221810) is 4-[4-(N-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]anilino)phenyl]-N,N-diphenylaniline.

What is the SMILES notation for 4-[4-(N-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]anilino)phenyl]-N,N-diphenylaniline?

The canonical SMILES for 4-[4-(N-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]anilino)phenyl]-N,N-diphenylaniline is c1ccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4ccc(-c5c6ccccc6c(-c6cccc7ccccc67)c6ccccc56)cc4)cc3)cc2)cc1.

What is the InChIKey of 4-[4-(N-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]anilino)phenyl]-N,N-diphenylaniline?

The InChIKey is NXWZLFHDYFEMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H42N2/c1-4-19-47(20-5-1)61(48-21-6-2-7-22-48)50-37-31-43(32-38-50)44-33-39-51(40-34-44)62(49-23-8-3-9-24-49)52-41-35-46(36-42-52)59-55-26-12-14-28-57(55)60(58-29-15-13-27-56(58)59)54-30-16-18-45-17-10-11-25-53(45)54/h1-42H.

What are the key properties of 4-[4-(N-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]anilino)phenyl]-N,N-diphenylaniline?

4-[4-(N-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]anilino)phenyl]-N,N-diphenylaniline has a molecular weight of 791.01 g/mol, XLogP of 17.09, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(N-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]anilino)phenyl]-N,N-diphenylaniline is sourced from PubChem (CID 59221810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).