N-(9,9-dimethylfluoren-2-yl)-N-(3,4-diphenylphenyl)-2-naphthalen-1-yltriphenylen-1-amine

C61H43N — CID 177294651

About N-(9,9-dimethylfluoren-2-yl)-N-(3,4-diphenylphenyl)-2-naphthalen-1-yltriphenylen-1-amine

N-(9,9-dimethylfluoren-2-yl)-N-(3,4-diphenylphenyl)-2-naphthalen-1-yltriphenylen-1-amine (PubChem CID 177294651) has the molecular formula C61H43N and a molecular weight of 790.02 g/mol. Its IUPAC name is N-(9,9-dimethylfluoren-2-yl)-N-(3,4-diphenylphenyl)-2-naphthalen-1-yltriphenylen-1-amine.

Molecular Properties

• Compound Name: N-(9,9-dimethylfluoren-2-yl)-N-(3,4-diphenylphenyl)-2-naphthalen-1-yltriphenylen-1-amine
• PubChem CID: 177294651
• Molecular Formula: C61H43N
• Molecular Weight: 790.02 g/mol
• Exact Mass: 789.34
• IUPAC Name: N-(9,9-dimethylfluoren-2-yl)-N-(3,4-diphenylphenyl)-2-naphthalen-1-yltriphenylen-1-amine
• SMILES: CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)c(-c4ccccc4)c3)c3c(-c4cccc5ccccc45)ccc4c5ccccc5c5ccccc5c34)cc21
• InChI: InChI=1S/C61H43N/c1-61(2)57-31-16-15-28-51(57)52-35-33-44(39-58(52)61)62(43-32-34-46(40-18-5-3-6-19-40)56(38-43)42-20-7-4-8-21-42)60-55(47-30-17-23-41-22-9-10-24-45(41)47)37-36-54-50-27-12-11-25-48(50)49-26-13-14-29-53(49)59(54)60/h3-39H,1-2H3
• InChIKey: WXDOVYVTONIYDZ-UHFFFAOYSA-N
• XLogP: 17.08
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.02
LogP ≤ 5	17.08
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 N-(9,9-dimethylfluoren-2-yl)-N-(3,4-diphenylphenyl)-2-naphthalen-1-yltriphenylen-1-amine?

The IUPAC name of N-(9,9-dimethylfluoren-2-yl)-N-(3,4-diphenylphenyl)-2-naphthalen-1-yltriphenylen-1-amine (CID 177294651) is N-(9,9-dimethylfluoren-2-yl)-N-(3,4-diphenylphenyl)-2-naphthalen-1-yltriphenylen-1-amine.

What is the SMILES notation for N-(9,9-dimethylfluoren-2-yl)-N-(3,4-diphenylphenyl)-2-naphthalen-1-yltriphenylen-1-amine?

The canonical SMILES for N-(9,9-dimethylfluoren-2-yl)-N-(3,4-diphenylphenyl)-2-naphthalen-1-yltriphenylen-1-amine is CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)c(-c4ccccc4)c3)c3c(-c4cccc5ccccc45)ccc4c5ccccc5c5ccccc5c34)cc21.

What is the InChIKey of N-(9,9-dimethylfluoren-2-yl)-N-(3,4-diphenylphenyl)-2-naphthalen-1-yltriphenylen-1-amine?

The InChIKey is WXDOVYVTONIYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H43N/c1-61(2)57-31-16-15-28-51(57)52-35-33-44(39-58(52)61)62(43-32-34-46(40-18-5-3-6-19-40)56(38-43)42-20-7-4-8-21-42)60-55(47-30-17-23-41-22-9-10-24-45(41)47)37-36-54-50-27-12-11-25-48(50)49-26-13-14-29-53(49)59(54)60/h3-39H,1-2H3.

What are the key properties of N-(9,9-dimethylfluoren-2-yl)-N-(3,4-diphenylphenyl)-2-naphthalen-1-yltriphenylen-1-amine?

N-(9,9-dimethylfluoren-2-yl)-N-(3,4-diphenylphenyl)-2-naphthalen-1-yltriphenylen-1-amine has a molecular weight of 790.02 g/mol, XLogP of 17.08, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-(9,9-dimethylfluoren-2-yl)-N-(3,4-diphenylphenyl)-2-naphthalen-1-yltriphenylen-1-amine is sourced from PubChem (CID 177294651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).