2-[3-(1,3-benzothiazol-2-yl)-5-[4-(9,9-dimethylfluoren-3-yl)-6-(4-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzothiazole

C54H35N5S2 — CID 176740346

About 2-[3-(1,3-benzothiazol-2-yl)-5-[4-(9,9-dimethylfluoren-3-yl)-6-(4-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzothiazole

2-[3-(1,3-benzothiazol-2-yl)-5-[4-(9,9-dimethylfluoren-3-yl)-6-(4-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzothiazole (PubChem CID 176740346) has the molecular formula C54H35N5S2 and a molecular weight of 818.04 g/mol. Its IUPAC name is 2-[3-(1,3-benzothiazol-2-yl)-5-[4-(9,9-dimethylfluoren-3-yl)-6-(4-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-[3-(1,3-benzothiazol-2-yl)-5-[4-(9,9-dimethylfluoren-3-yl)-6-(4-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzothiazole
• PubChem CID: 176740346
• Molecular Formula: C54H35N5S2
• Molecular Weight: 818.04 g/mol
• Exact Mass: 817.23
• IUPAC Name: 2-[3-(1,3-benzothiazol-2-yl)-5-[4-(9,9-dimethylfluoren-3-yl)-6-(4-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzothiazole
• SMILES: CC1(C)c2ccccc2-c2cc(-c3nc(-c4ccc(-c5ccc6ccccc6c5)cc4)nc(-c4cc(-c5nc6ccccc6s5)cc(-c5nc6ccccc6s5)c4)n3)ccc21
• InChI: InChI=1S/C54H35N5S2/c1-54(2)43-14-6-5-13-41(43)42-31-37(25-26-44(42)54)50-57-49(34-22-19-33(20-23-34)36-24-21-32-11-3-4-12-35(32)27-36)58-51(59-50)38-28-39(52-55-45-15-7-9-17-47(45)60-52)30-40(29-38)53-56-46-16-8-10-18-48(46)61-53/h3-31H,1-2H3
• InChIKey: ONZCTKDBKQMJGJ-UHFFFAOYSA-N
• XLogP: 14.55
• TPSA: 64.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.04
LogP ≤ 5	14.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)-5-[4-(9,9-dimethylfluoren-3-yl)-6-(4-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzothiazole?

The IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)-5-[4-(9,9-dimethylfluoren-3-yl)-6-(4-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzothiazole (CID 176740346) is 2-[3-(1,3-benzothiazol-2-yl)-5-[4-(9,9-dimethylfluoren-3-yl)-6-(4-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzothiazole.

What is the SMILES notation for 2-[3-(1,3-benzothiazol-2-yl)-5-[4-(9,9-dimethylfluoren-3-yl)-6-(4-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzothiazole?

The canonical SMILES for 2-[3-(1,3-benzothiazol-2-yl)-5-[4-(9,9-dimethylfluoren-3-yl)-6-(4-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzothiazole is CC1(C)c2ccccc2-c2cc(-c3nc(-c4ccc(-c5ccc6ccccc6c5)cc4)nc(-c4cc(-c5nc6ccccc6s5)cc(-c5nc6ccccc6s5)c4)n3)ccc21.

What is the InChIKey of 2-[3-(1,3-benzothiazol-2-yl)-5-[4-(9,9-dimethylfluoren-3-yl)-6-(4-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzothiazole?

The InChIKey is ONZCTKDBKQMJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H35N5S2/c1-54(2)43-14-6-5-13-41(43)42-31-37(25-26-44(42)54)50-57-49(34-22-19-33(20-23-34)36-24-21-32-11-3-4-12-35(32)27-36)58-51(59-50)38-28-39(52-55-45-15-7-9-17-47(45)60-52)30-40(29-38)53-56-46-16-8-10-18-48(46)61-53/h3-31H,1-2H3.

What are the key properties of 2-[3-(1,3-benzothiazol-2-yl)-5-[4-(9,9-dimethylfluoren-3-yl)-6-(4-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzothiazole?

2-[3-(1,3-benzothiazol-2-yl)-5-[4-(9,9-dimethylfluoren-3-yl)-6-(4-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzothiazole has a molecular weight of 818.04 g/mol, XLogP of 14.55, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1,3-benzothiazol-2-yl)-5-[4-(9,9-dimethylfluoren-3-yl)-6-(4-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzothiazole is sourced from PubChem (CID 176740346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).