N-(9,9-dimethylfluoren-2-yl)-N-(4-naphthalen-2-ylphenyl)-3-(6-phenyldibenzothiophen-4-yl)triphenylen-2-amine

C67H45NS — CID 177294788

About N-(9,9-dimethylfluoren-2-yl)-N-(4-naphthalen-2-ylphenyl)-3-(6-phenyldibenzothiophen-4-yl)triphenylen-2-amine

N-(9,9-dimethylfluoren-2-yl)-N-(4-naphthalen-2-ylphenyl)-3-(6-phenyldibenzothiophen-4-yl)triphenylen-2-amine (PubChem CID 177294788) has the molecular formula C67H45NS and a molecular weight of 896.17 g/mol. Its IUPAC name is N-(9,9-dimethylfluoren-2-yl)-N-(4-naphthalen-2-ylphenyl)-3-(6-phenyldibenzothiophen-4-yl)triphenylen-2-amine.

Molecular Properties

• Compound Name: N-(9,9-dimethylfluoren-2-yl)-N-(4-naphthalen-2-ylphenyl)-3-(6-phenyldibenzothiophen-4-yl)triphenylen-2-amine
• PubChem CID: 177294788
• Molecular Formula: C67H45NS
• Molecular Weight: 896.17 g/mol
• Exact Mass: 895.33
• IUPAC Name: N-(9,9-dimethylfluoren-2-yl)-N-(4-naphthalen-2-ylphenyl)-3-(6-phenyldibenzothiophen-4-yl)triphenylen-2-amine
• SMILES: CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccc5ccccc5c4)cc3)c3cc4c5ccccc5c5ccccc5c4cc3-c3cccc4c3sc3c(-c5ccccc5)cccc34)cc21
• InChI: InChI=1S/C67H45NS/c1-67(2)62-29-13-12-24-54(62)55-37-36-48(39-63(55)67)68(47-34-32-43(33-35-47)46-31-30-42-16-6-7-19-45(42)38-46)64-41-60-53-23-11-9-21-51(53)50-20-8-10-22-52(50)59(60)40-61(64)58-28-15-27-57-56-26-14-25-49(65(56)69-66(57)58)44-17-4-3-5-18-44/h3-41H,1-2H3
• InChIKey: AFTYSYATJUXGDY-UHFFFAOYSA-N
• XLogP: 19.44
• TPSA: 3.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	896.17
LogP ≤ 5	19.44
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-(4-naphthalen-2-ylphenyl)-3-(6-phenyldibenzothiophen-4-yl)triphenylen-2-amine?

The IUPAC name of N-(9,9-dimethylfluoren-2-yl)-N-(4-naphthalen-2-ylphenyl)-3-(6-phenyldibenzothiophen-4-yl)triphenylen-2-amine (CID 177294788) is N-(9,9-dimethylfluoren-2-yl)-N-(4-naphthalen-2-ylphenyl)-3-(6-phenyldibenzothiophen-4-yl)triphenylen-2-amine.

What is the SMILES notation for N-(9,9-dimethylfluoren-2-yl)-N-(4-naphthalen-2-ylphenyl)-3-(6-phenyldibenzothiophen-4-yl)triphenylen-2-amine?

The canonical SMILES for N-(9,9-dimethylfluoren-2-yl)-N-(4-naphthalen-2-ylphenyl)-3-(6-phenyldibenzothiophen-4-yl)triphenylen-2-amine is CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccc5ccccc5c4)cc3)c3cc4c5ccccc5c5ccccc5c4cc3-c3cccc4c3sc3c(-c5ccccc5)cccc34)cc21.

What is the InChIKey of N-(9,9-dimethylfluoren-2-yl)-N-(4-naphthalen-2-ylphenyl)-3-(6-phenyldibenzothiophen-4-yl)triphenylen-2-amine?

The InChIKey is AFTYSYATJUXGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H45NS/c1-67(2)62-29-13-12-24-54(62)55-37-36-48(39-63(55)67)68(47-34-32-43(33-35-47)46-31-30-42-16-6-7-19-45(42)38-46)64-41-60-53-23-11-9-21-51(53)50-20-8-10-22-52(50)59(60)40-61(64)58-28-15-27-57-56-26-14-25-49(65(56)69-66(57)58)44-17-4-3-5-18-44/h3-41H,1-2H3.

What are the key properties of N-(9,9-dimethylfluoren-2-yl)-N-(4-naphthalen-2-ylphenyl)-3-(6-phenyldibenzothiophen-4-yl)triphenylen-2-amine?

N-(9,9-dimethylfluoren-2-yl)-N-(4-naphthalen-2-ylphenyl)-3-(6-phenyldibenzothiophen-4-yl)triphenylen-2-amine has a molecular weight of 896.17 g/mol, XLogP of 19.44, 6 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-(4-naphthalen-2-ylphenyl)-3-(6-phenyldibenzothiophen-4-yl)triphenylen-2-amine is sourced from PubChem (CID 177294788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).