3,4-dimethylperylene;4-(9,9-dipropylfluoren-2-yl)-2,1,3-benzothiadiazole;2-methyl-1,3-dimethylidenebenzo[de]isoquinoline

C62H53N3S — CID 160541213

About 3,4-dimethylperylene;4-(9,9-dipropylfluoren-2-yl)-2,1,3-benzothiadiazole;2-methyl-1,3-dimethylidenebenzo[de]isoquinoline

3,4-dimethylperylene;4-(9,9-dipropylfluoren-2-yl)-2,1,3-benzothiadiazole;2-methyl-1,3-dimethylidenebenzo[de]isoquinoline (PubChem CID 160541213) has the molecular formula C62H53N3S and a molecular weight of 872.19 g/mol. Its IUPAC name is 3,4-dimethylperylene;4-(9,9-dipropylfluoren-2-yl)-2,1,3-benzothiadiazole;2-methyl-1,3-dimethylidenebenzo[de]isoquinoline.

Molecular Properties

• Compound Name: 3,4-dimethylperylene;4-(9,9-dipropylfluoren-2-yl)-2,1,3-benzothiadiazole;2-methyl-1,3-dimethylidenebenzo[de]isoquinoline
• PubChem CID: 160541213
• Molecular Formula: C62H53N3S
• Molecular Weight: 872.19 g/mol
• Exact Mass: 871.40
• IUPAC Name: 3,4-dimethylperylene;4-(9,9-dipropylfluoren-2-yl)-2,1,3-benzothiadiazole;2-methyl-1,3-dimethylidenebenzo[de]isoquinoline
• SMILES: C=C1c2cccc3cccc(c23)C(=C)N1C.CCCC1(CCC)c2ccccc2-c2ccc(-c3cccc4nsnc34)cc21.Cc1ccc2c3cccc4cccc(c5ccc(C)c1c25)c43
• InChI: InChI=1S/C25H24N2S.C22H16.C15H13N/c1-3-14-25(15-4-2)21-10-6-5-8-19(21)20-13-12-17(16-22(20)25)18-9-7-11-23-24(18)27-28-26-23;1-13-9-11-18-16-7-3-5-15-6-4-8-17(21(15)16)19-12-10-14(2)20(13)22(18)19;1-10-13-8-4-6-12-7-5-9-14(15(12)13)11(2)16(10)3/h5-13,16H,3-4,14-15H2,1-2H3;3-12H,1-2H3;4-9H,1-2H2,3H3
• InChIKey: QWUSUFBQNXEKHR-UHFFFAOYSA-N
• XLogP: 17.31
• TPSA: 29.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	872.19
LogP ≤ 5	17.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethylperylene;4-(9,9-dipropylfluoren-2-yl)-2,1,3-benzothiadiazole;2-methyl-1,3-dimethylidenebenzo[de]isoquinoline?

The IUPAC name of 3,4-dimethylperylene;4-(9,9-dipropylfluoren-2-yl)-2,1,3-benzothiadiazole;2-methyl-1,3-dimethylidenebenzo[de]isoquinoline (CID 160541213) is 3,4-dimethylperylene;4-(9,9-dipropylfluoren-2-yl)-2,1,3-benzothiadiazole;2-methyl-1,3-dimethylidenebenzo[de]isoquinoline.

What is the SMILES notation for 3,4-dimethylperylene;4-(9,9-dipropylfluoren-2-yl)-2,1,3-benzothiadiazole;2-methyl-1,3-dimethylidenebenzo[de]isoquinoline?

The canonical SMILES for 3,4-dimethylperylene;4-(9,9-dipropylfluoren-2-yl)-2,1,3-benzothiadiazole;2-methyl-1,3-dimethylidenebenzo[de]isoquinoline is C=C1c2cccc3cccc(c23)C(=C)N1C.CCCC1(CCC)c2ccccc2-c2ccc(-c3cccc4nsnc34)cc21.Cc1ccc2c3cccc4cccc(c5ccc(C)c1c25)c43.

What is the InChIKey of 3,4-dimethylperylene;4-(9,9-dipropylfluoren-2-yl)-2,1,3-benzothiadiazole;2-methyl-1,3-dimethylidenebenzo[de]isoquinoline?

The InChIKey is QWUSUFBQNXEKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2S.C22H16.C15H13N/c1-3-14-25(15-4-2)21-10-6-5-8-19(21)20-13-12-17(16-22(20)25)18-9-7-11-23-24(18)27-28-26-23;1-13-9-11-18-16-7-3-5-15-6-4-8-17(21(15)16)19-12-10-14(2)20(13)22(18)19;1-10-13-8-4-6-12-7-5-9-14(15(12)13)11(2)16(10)3/h5-13,16H,3-4,14-15H2,1-2H3;3-12H,1-2H3;4-9H,1-2H2,3H3.

What are the key properties of 3,4-dimethylperylene;4-(9,9-dipropylfluoren-2-yl)-2,1,3-benzothiadiazole;2-methyl-1,3-dimethylidenebenzo[de]isoquinoline?

3,4-dimethylperylene;4-(9,9-dipropylfluoren-2-yl)-2,1,3-benzothiadiazole;2-methyl-1,3-dimethylidenebenzo[de]isoquinoline has a molecular weight of 872.19 g/mol, XLogP of 17.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dimethylperylene;4-(9,9-dipropylfluoren-2-yl)-2,1,3-benzothiadiazole;2-methyl-1,3-dimethylidenebenzo[de]isoquinoline is sourced from PubChem (CID 160541213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).