2-[10-(9,9-dimethylfluoren-3-yl)-3-naphthalen-2-ylanthracen-9-yl]-1,3-benzothiazole

C46H31NS — CID 59194958

About 2-[10-(9,9-dimethylfluoren-3-yl)-3-naphthalen-2-ylanthracen-9-yl]-1,3-benzothiazole

2-[10-(9,9-dimethylfluoren-3-yl)-3-naphthalen-2-ylanthracen-9-yl]-1,3-benzothiazole (PubChem CID 59194958) has the molecular formula C46H31NS and a molecular weight of 629.83 g/mol. Its IUPAC name is 2-[10-(9,9-dimethylfluoren-3-yl)-3-naphthalen-2-ylanthracen-9-yl]-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-[10-(9,9-dimethylfluoren-3-yl)-3-naphthalen-2-ylanthracen-9-yl]-1,3-benzothiazole
• PubChem CID: 59194958
• Molecular Formula: C46H31NS
• Molecular Weight: 629.83 g/mol
• Exact Mass: 629.22
• IUPAC Name: 2-[10-(9,9-dimethylfluoren-3-yl)-3-naphthalen-2-ylanthracen-9-yl]-1,3-benzothiazole
• SMILES: CC1(C)c2ccccc2-c2cc(-c3c4ccccc4c(-c4nc5ccccc5s4)c4ccc(-c5ccc6ccccc6c5)cc34)ccc21
• InChI: InChI=1S/C46H31NS/c1-46(2)39-16-8-7-13-33(39)37-27-32(22-24-40(37)46)43-34-14-5-6-15-35(34)44(45-47-41-17-9-10-18-42(41)48-45)36-23-21-31(26-38(36)43)30-20-19-28-11-3-4-12-29(28)25-30/h3-27H,1-2H3
• InChIKey: BLHJQBUVPZIXFH-UHFFFAOYSA-N
• XLogP: 13.06
• TPSA: 12.89 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.83
LogP ≤ 5	13.06
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 2-[10-(9,9-dimethylfluoren-3-yl)-3-naphthalen-2-ylanthracen-9-yl]-1,3-benzothiazole?

The IUPAC name of 2-[10-(9,9-dimethylfluoren-3-yl)-3-naphthalen-2-ylanthracen-9-yl]-1,3-benzothiazole (CID 59194958) is 2-[10-(9,9-dimethylfluoren-3-yl)-3-naphthalen-2-ylanthracen-9-yl]-1,3-benzothiazole.

What is the SMILES notation for 2-[10-(9,9-dimethylfluoren-3-yl)-3-naphthalen-2-ylanthracen-9-yl]-1,3-benzothiazole?

The canonical SMILES for 2-[10-(9,9-dimethylfluoren-3-yl)-3-naphthalen-2-ylanthracen-9-yl]-1,3-benzothiazole is CC1(C)c2ccccc2-c2cc(-c3c4ccccc4c(-c4nc5ccccc5s4)c4ccc(-c5ccc6ccccc6c5)cc34)ccc21.

What is the InChIKey of 2-[10-(9,9-dimethylfluoren-3-yl)-3-naphthalen-2-ylanthracen-9-yl]-1,3-benzothiazole?

The InChIKey is BLHJQBUVPZIXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31NS/c1-46(2)39-16-8-7-13-33(39)37-27-32(22-24-40(37)46)43-34-14-5-6-15-35(34)44(45-47-41-17-9-10-18-42(41)48-45)36-23-21-31(26-38(36)43)30-20-19-28-11-3-4-12-29(28)25-30/h3-27H,1-2H3.

What are the key properties of 2-[10-(9,9-dimethylfluoren-3-yl)-3-naphthalen-2-ylanthracen-9-yl]-1,3-benzothiazole?

2-[10-(9,9-dimethylfluoren-3-yl)-3-naphthalen-2-ylanthracen-9-yl]-1,3-benzothiazole has a molecular weight of 629.83 g/mol, XLogP of 13.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[10-(9,9-dimethylfluoren-3-yl)-3-naphthalen-2-ylanthracen-9-yl]-1,3-benzothiazole is sourced from PubChem (CID 59194958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).