4-[7-(9,9-dimethylfluoren-2-yl)-3,4,10-triphenyltriphenylen-1-yl]-N,N-diphenylaniline

C69H49N — CID 59307951

About 4-[7-(9,9-dimethylfluoren-2-yl)-3,4,10-triphenyltriphenylen-1-yl]-N,N-diphenylaniline

4-[7-(9,9-dimethylfluoren-2-yl)-3,4,10-triphenyltriphenylen-1-yl]-N,N-diphenylaniline (PubChem CID 59307951) has the molecular formula C69H49N and a molecular weight of 892.16 g/mol. Its IUPAC name is 4-[7-(9,9-dimethylfluoren-2-yl)-3,4,10-triphenyltriphenylen-1-yl]-N,N-diphenylaniline.

Molecular Properties

• Compound Name: 4-[7-(9,9-dimethylfluoren-2-yl)-3,4,10-triphenyltriphenylen-1-yl]-N,N-diphenylaniline
• PubChem CID: 59307951
• Molecular Formula: C69H49N
• Molecular Weight: 892.16 g/mol
• Exact Mass: 891.39
• IUPAC Name: 4-[7-(9,9-dimethylfluoren-2-yl)-3,4,10-triphenyltriphenylen-1-yl]-N,N-diphenylaniline
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3ccc4c(c3)c3cc(-c5ccccc5)ccc3c3c(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)cc(-c5ccccc5)c(-c5ccccc5)c43)cc21
• InChI: InChI=1S/C69H49N/c1-69(2)64-31-19-18-30-56(64)57-39-34-52(44-65(57)69)51-36-41-59-63(43-51)62-42-50(46-20-8-3-9-21-46)35-40-58(62)67-61(45-60(47-22-10-4-11-23-47)66(68(59)67)49-24-12-5-13-25-49)48-32-37-55(38-33-48)70(53-26-14-6-15-27-53)54-28-16-7-17-29-54/h3-45H,1-2H3
• InChIKey: ODMAILODBLXLOI-UHFFFAOYSA-N
• XLogP: 19.26
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	892.16
LogP ≤ 5	19.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[7-(9,9-dimethylfluoren-2-yl)-3,4,10-triphenyltriphenylen-1-yl]-N,N-diphenylaniline?

The IUPAC name of 4-[7-(9,9-dimethylfluoren-2-yl)-3,4,10-triphenyltriphenylen-1-yl]-N,N-diphenylaniline (CID 59307951) is 4-[7-(9,9-dimethylfluoren-2-yl)-3,4,10-triphenyltriphenylen-1-yl]-N,N-diphenylaniline.

What is the SMILES notation for 4-[7-(9,9-dimethylfluoren-2-yl)-3,4,10-triphenyltriphenylen-1-yl]-N,N-diphenylaniline?

The canonical SMILES for 4-[7-(9,9-dimethylfluoren-2-yl)-3,4,10-triphenyltriphenylen-1-yl]-N,N-diphenylaniline is CC1(C)c2ccccc2-c2ccc(-c3ccc4c(c3)c3cc(-c5ccccc5)ccc3c3c(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)cc(-c5ccccc5)c(-c5ccccc5)c43)cc21.

What is the InChIKey of 4-[7-(9,9-dimethylfluoren-2-yl)-3,4,10-triphenyltriphenylen-1-yl]-N,N-diphenylaniline?

The InChIKey is ODMAILODBLXLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H49N/c1-69(2)64-31-19-18-30-56(64)57-39-34-52(44-65(57)69)51-36-41-59-63(43-51)62-42-50(46-20-8-3-9-21-46)35-40-58(62)67-61(45-60(47-22-10-4-11-23-47)66(68(59)67)49-24-12-5-13-25-49)48-32-37-55(38-33-48)70(53-26-14-6-15-27-53)54-28-16-7-17-29-54/h3-45H,1-2H3.

What are the key properties of 4-[7-(9,9-dimethylfluoren-2-yl)-3,4,10-triphenyltriphenylen-1-yl]-N,N-diphenylaniline?

4-[7-(9,9-dimethylfluoren-2-yl)-3,4,10-triphenyltriphenylen-1-yl]-N,N-diphenylaniline has a molecular weight of 892.16 g/mol, XLogP of 19.26, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-(9,9-dimethylfluoren-2-yl)-3,4,10-triphenyltriphenylen-1-yl]-N,N-diphenylaniline is sourced from PubChem (CID 59307951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).