3-naphthalen-2-yl-10-[3-[3-(3-naphthalen-1-ylphenyl)-1,2,4-thiadiazol-5-yl]phenyl]phenothiazine

C46H29N3S2 — CID 146533825

About 3-naphthalen-2-yl-10-[3-[3-(3-naphthalen-1-ylphenyl)-1,2,4-thiadiazol-5-yl]phenyl]phenothiazine

3-naphthalen-2-yl-10-[3-[3-(3-naphthalen-1-ylphenyl)-1,2,4-thiadiazol-5-yl]phenyl]phenothiazine (PubChem CID 146533825) has the molecular formula C46H29N3S2 and a molecular weight of 687.89 g/mol. Its IUPAC name is 3-naphthalen-2-yl-10-[3-[3-(3-naphthalen-1-ylphenyl)-1,2,4-thiadiazol-5-yl]phenyl]phenothiazine.

Molecular Properties

• Compound Name: 3-naphthalen-2-yl-10-[3-[3-(3-naphthalen-1-ylphenyl)-1,2,4-thiadiazol-5-yl]phenyl]phenothiazine
• PubChem CID: 146533825
• Molecular Formula: C46H29N3S2
• Molecular Weight: 687.89 g/mol
• Exact Mass: 687.18
• IUPAC Name: 3-naphthalen-2-yl-10-[3-[3-(3-naphthalen-1-ylphenyl)-1,2,4-thiadiazol-5-yl]phenyl]phenothiazine
• SMILES: c1cc(-c2nsc(-c3cccc(N4c5ccccc5Sc5cc(-c6ccc7ccccc7c6)ccc54)c3)n2)cc(-c2cccc3ccccc23)c1
• InChI: InChI=1S/C46H29N3S2/c1-2-12-32-26-33(23-22-30(32)10-1)34-24-25-42-44(29-34)50-43-21-6-5-20-41(43)49(42)38-17-8-16-37(28-38)46-47-45(48-51-46)36-15-7-14-35(27-36)40-19-9-13-31-11-3-4-18-39(31)40/h1-29H
• InChIKey: CZYPFHYZESAAIF-UHFFFAOYSA-N
• XLogP: 13.45
• TPSA: 29.02 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.89
LogP ≤ 5	13.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-naphthalen-2-yl-10-[3-[3-(3-naphthalen-1-ylphenyl)-1,2,4-thiadiazol-5-yl]phenyl]phenothiazine?

The IUPAC name of 3-naphthalen-2-yl-10-[3-[3-(3-naphthalen-1-ylphenyl)-1,2,4-thiadiazol-5-yl]phenyl]phenothiazine (CID 146533825) is 3-naphthalen-2-yl-10-[3-[3-(3-naphthalen-1-ylphenyl)-1,2,4-thiadiazol-5-yl]phenyl]phenothiazine.

What is the SMILES notation for 3-naphthalen-2-yl-10-[3-[3-(3-naphthalen-1-ylphenyl)-1,2,4-thiadiazol-5-yl]phenyl]phenothiazine?

The canonical SMILES for 3-naphthalen-2-yl-10-[3-[3-(3-naphthalen-1-ylphenyl)-1,2,4-thiadiazol-5-yl]phenyl]phenothiazine is c1cc(-c2nsc(-c3cccc(N4c5ccccc5Sc5cc(-c6ccc7ccccc7c6)ccc54)c3)n2)cc(-c2cccc3ccccc23)c1.

What is the InChIKey of 3-naphthalen-2-yl-10-[3-[3-(3-naphthalen-1-ylphenyl)-1,2,4-thiadiazol-5-yl]phenyl]phenothiazine?

The InChIKey is CZYPFHYZESAAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29N3S2/c1-2-12-32-26-33(23-22-30(32)10-1)34-24-25-42-44(29-34)50-43-21-6-5-20-41(43)49(42)38-17-8-16-37(28-38)46-47-45(48-51-46)36-15-7-14-35(27-36)40-19-9-13-31-11-3-4-18-39(31)40/h1-29H.

What are the key properties of 3-naphthalen-2-yl-10-[3-[3-(3-naphthalen-1-ylphenyl)-1,2,4-thiadiazol-5-yl]phenyl]phenothiazine?

3-naphthalen-2-yl-10-[3-[3-(3-naphthalen-1-ylphenyl)-1,2,4-thiadiazol-5-yl]phenyl]phenothiazine has a molecular weight of 687.89 g/mol, XLogP of 13.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-naphthalen-2-yl-10-[3-[3-(3-naphthalen-1-ylphenyl)-1,2,4-thiadiazol-5-yl]phenyl]phenothiazine is sourced from PubChem (CID 146533825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).