N-(9,9-dimethylfluoren-2-yl)-N-[1-(4-naphthalen-1-ylphenyl)triphenylen-2-yl]dibenzothiophen-4-amine

C61H41NS — CID 177294684

About N-(9,9-dimethylfluoren-2-yl)-N-[1-(4-naphthalen-1-ylphenyl)triphenylen-2-yl]dibenzothiophen-4-amine

N-(9,9-dimethylfluoren-2-yl)-N-[1-(4-naphthalen-1-ylphenyl)triphenylen-2-yl]dibenzothiophen-4-amine (PubChem CID 177294684) has the molecular formula C61H41NS and a molecular weight of 820.07 g/mol. Its IUPAC name is N-(9,9-dimethylfluoren-2-yl)-N-[1-(4-naphthalen-1-ylphenyl)triphenylen-2-yl]dibenzothiophen-4-amine.

Molecular Properties

• Compound Name: N-(9,9-dimethylfluoren-2-yl)-N-[1-(4-naphthalen-1-ylphenyl)triphenylen-2-yl]dibenzothiophen-4-amine
• PubChem CID: 177294684
• Molecular Formula: C61H41NS
• Molecular Weight: 820.07 g/mol
• Exact Mass: 819.30
• IUPAC Name: N-(9,9-dimethylfluoren-2-yl)-N-[1-(4-naphthalen-1-ylphenyl)triphenylen-2-yl]dibenzothiophen-4-amine
• SMILES: CC1(C)c2ccccc2-c2ccc(N(c3ccc4c5ccccc5c5ccccc5c4c3-c3ccc(-c4cccc5ccccc45)cc3)c3cccc4c3sc3ccccc34)cc21
• InChI: InChI=1S/C61H41NS/c1-61(2)53-26-11-9-21-47(53)48-34-33-41(37-54(48)61)62(56-27-14-25-52-49-22-10-12-28-57(49)63-60(52)56)55-36-35-51-46-20-6-5-18-44(46)45-19-7-8-23-50(45)59(51)58(55)40-31-29-39(30-32-40)43-24-13-16-38-15-3-4-17-42(38)43/h3-37H,1-2H3
• InChIKey: FAFSPTYUIKNDHW-UHFFFAOYSA-N
• XLogP: 17.78
• TPSA: 3.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.07
LogP ≤ 5	17.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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-[1-(4-naphthalen-1-ylphenyl)triphenylen-2-yl]dibenzothiophen-4-amine?

The IUPAC name of N-(9,9-dimethylfluoren-2-yl)-N-[1-(4-naphthalen-1-ylphenyl)triphenylen-2-yl]dibenzothiophen-4-amine (CID 177294684) is N-(9,9-dimethylfluoren-2-yl)-N-[1-(4-naphthalen-1-ylphenyl)triphenylen-2-yl]dibenzothiophen-4-amine.

What is the SMILES notation for N-(9,9-dimethylfluoren-2-yl)-N-[1-(4-naphthalen-1-ylphenyl)triphenylen-2-yl]dibenzothiophen-4-amine?

The canonical SMILES for N-(9,9-dimethylfluoren-2-yl)-N-[1-(4-naphthalen-1-ylphenyl)triphenylen-2-yl]dibenzothiophen-4-amine is CC1(C)c2ccccc2-c2ccc(N(c3ccc4c5ccccc5c5ccccc5c4c3-c3ccc(-c4cccc5ccccc45)cc3)c3cccc4c3sc3ccccc34)cc21.

What is the InChIKey of N-(9,9-dimethylfluoren-2-yl)-N-[1-(4-naphthalen-1-ylphenyl)triphenylen-2-yl]dibenzothiophen-4-amine?

The InChIKey is FAFSPTYUIKNDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H41NS/c1-61(2)53-26-11-9-21-47(53)48-34-33-41(37-54(48)61)62(56-27-14-25-52-49-22-10-12-28-57(49)63-60(52)56)55-36-35-51-46-20-6-5-18-44(46)45-19-7-8-23-50(45)59(51)58(55)40-31-29-39(30-32-40)43-24-13-16-38-15-3-4-17-42(38)43/h3-37H,1-2H3.

What are the key properties of N-(9,9-dimethylfluoren-2-yl)-N-[1-(4-naphthalen-1-ylphenyl)triphenylen-2-yl]dibenzothiophen-4-amine?

N-(9,9-dimethylfluoren-2-yl)-N-[1-(4-naphthalen-1-ylphenyl)triphenylen-2-yl]dibenzothiophen-4-amine has a molecular weight of 820.07 g/mol, XLogP of 17.78, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(9,9-dimethylfluoren-2-yl)-N-[1-(4-naphthalen-1-ylphenyl)triphenylen-2-yl]dibenzothiophen-4-amine is sourced from PubChem (CID 177294684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).