2-[3-(2,3-dihydro-1,3-benzothiazol-2-yl)-5-[3-(9-methyl-9-phenylfluoren-2-yl)naphthalen-1-yl]phenyl]-1,3-benzothiazole

C50H34N2S2 — CID 167132212

About 2-[3-(2,3-dihydro-1,3-benzothiazol-2-yl)-5-[3-(9-methyl-9-phenylfluoren-2-yl)naphthalen-1-yl]phenyl]-1,3-benzothiazole

2-[3-(2,3-dihydro-1,3-benzothiazol-2-yl)-5-[3-(9-methyl-9-phenylfluoren-2-yl)naphthalen-1-yl]phenyl]-1,3-benzothiazole (PubChem CID 167132212) has the molecular formula C50H34N2S2 and a molecular weight of 726.97 g/mol. Its IUPAC name is 2-[3-(2,3-dihydro-1,3-benzothiazol-2-yl)-5-[3-(9-methyl-9-phenylfluoren-2-yl)naphthalen-1-yl]phenyl]-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-[3-(2,3-dihydro-1,3-benzothiazol-2-yl)-5-[3-(9-methyl-9-phenylfluoren-2-yl)naphthalen-1-yl]phenyl]-1,3-benzothiazole
• PubChem CID: 167132212
• Molecular Formula: C50H34N2S2
• Molecular Weight: 726.97 g/mol
• Exact Mass: 726.22
• IUPAC Name: 2-[3-(2,3-dihydro-1,3-benzothiazol-2-yl)-5-[3-(9-methyl-9-phenylfluoren-2-yl)naphthalen-1-yl]phenyl]-1,3-benzothiazole
• SMILES: CC1(c2ccccc2)c2ccccc2-c2ccc(-c3cc(-c4cc(-c5nc6ccccc6s5)cc(C5Nc6ccccc6S5)c4)c4ccccc4c3)cc21
• InChI: InChI=1S/C50H34N2S2/c1-50(37-14-3-2-4-15-37)42-18-8-7-17-39(42)40-24-23-31(30-43(40)50)33-25-32-13-5-6-16-38(32)41(29-33)34-26-35(48-51-44-19-9-11-21-46(44)53-48)28-36(27-34)49-52-45-20-10-12-22-47(45)54-49/h2-30,48,51H,1H3
• InChIKey: XFMMYHBBHUNGNF-UHFFFAOYSA-N
• XLogP: 14.00
• TPSA: 24.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.97
LogP ≤ 5	14.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,3-dihydro-1,3-benzothiazol-2-yl)-5-[3-(9-methyl-9-phenylfluoren-2-yl)naphthalen-1-yl]phenyl]-1,3-benzothiazole?

The IUPAC name of 2-[3-(2,3-dihydro-1,3-benzothiazol-2-yl)-5-[3-(9-methyl-9-phenylfluoren-2-yl)naphthalen-1-yl]phenyl]-1,3-benzothiazole (CID 167132212) is 2-[3-(2,3-dihydro-1,3-benzothiazol-2-yl)-5-[3-(9-methyl-9-phenylfluoren-2-yl)naphthalen-1-yl]phenyl]-1,3-benzothiazole.

What is the SMILES notation for 2-[3-(2,3-dihydro-1,3-benzothiazol-2-yl)-5-[3-(9-methyl-9-phenylfluoren-2-yl)naphthalen-1-yl]phenyl]-1,3-benzothiazole?

The canonical SMILES for 2-[3-(2,3-dihydro-1,3-benzothiazol-2-yl)-5-[3-(9-methyl-9-phenylfluoren-2-yl)naphthalen-1-yl]phenyl]-1,3-benzothiazole is CC1(c2ccccc2)c2ccccc2-c2ccc(-c3cc(-c4cc(-c5nc6ccccc6s5)cc(C5Nc6ccccc6S5)c4)c4ccccc4c3)cc21.

What is the InChIKey of 2-[3-(2,3-dihydro-1,3-benzothiazol-2-yl)-5-[3-(9-methyl-9-phenylfluoren-2-yl)naphthalen-1-yl]phenyl]-1,3-benzothiazole?

The InChIKey is XFMMYHBBHUNGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H34N2S2/c1-50(37-14-3-2-4-15-37)42-18-8-7-17-39(42)40-24-23-31(30-43(40)50)33-25-32-13-5-6-16-38(32)41(29-33)34-26-35(48-51-44-19-9-11-21-46(44)53-48)28-36(27-34)49-52-45-20-10-12-22-47(45)54-49/h2-30,48,51H,1H3.

What are the key properties of 2-[3-(2,3-dihydro-1,3-benzothiazol-2-yl)-5-[3-(9-methyl-9-phenylfluoren-2-yl)naphthalen-1-yl]phenyl]-1,3-benzothiazole?

2-[3-(2,3-dihydro-1,3-benzothiazol-2-yl)-5-[3-(9-methyl-9-phenylfluoren-2-yl)naphthalen-1-yl]phenyl]-1,3-benzothiazole has a molecular weight of 726.97 g/mol, XLogP of 14.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2,3-dihydro-1,3-benzothiazol-2-yl)-5-[3-(9-methyl-9-phenylfluoren-2-yl)naphthalen-1-yl]phenyl]-1,3-benzothiazole is sourced from PubChem (CID 167132212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).