2-[3-[12-[4-naphthalen-1-yl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,1-a]carbazol-11-yl]phenyl]-1,3-benzothiazole

C58H35N5S — CID 174273008

About 2-[3-[12-[4-naphthalen-1-yl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,1-a]carbazol-11-yl]phenyl]-1,3-benzothiazole

2-[3-[12-[4-naphthalen-1-yl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,1-a]carbazol-11-yl]phenyl]-1,3-benzothiazole (PubChem CID 174273008) has the molecular formula C58H35N5S and a molecular weight of 834.02 g/mol. Its IUPAC name is 2-[3-[12-[4-naphthalen-1-yl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,1-a]carbazol-11-yl]phenyl]-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-[3-[12-[4-naphthalen-1-yl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,1-a]carbazol-11-yl]phenyl]-1,3-benzothiazole
• PubChem CID: 174273008
• Molecular Formula: C58H35N5S
• Molecular Weight: 834.02 g/mol
• Exact Mass: 833.26
• IUPAC Name: 2-[3-[12-[4-naphthalen-1-yl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,1-a]carbazol-11-yl]phenyl]-1,3-benzothiazole
• SMILES: c1ccc(-c2ccccc2-c2nc(-c3cccc4ccccc34)nc(-c3cc4ccccc4c4ccc5c6ccccc6n(-c6cccc(-c7nc8ccccc8s7)c6)c5c34)n2)cc1
• InChI: InChI=1S/C58H35N5S/c1-2-16-36(17-3-1)41-24-8-9-27-47(41)55-60-56(48-28-15-20-37-18-4-6-23-42(37)48)62-57(61-55)49-35-38-19-5-7-25-43(38)45-32-33-46-44-26-10-12-30-51(44)63(54(46)53(45)49)40-22-14-21-39(34-40)58-59-50-29-11-13-31-52(50)64-58/h1-35H
• InChIKey: UETBVTIOKCXYGE-UHFFFAOYSA-N
• XLogP: 15.37
• TPSA: 56.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.02
LogP ≤ 5	15.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[12-[4-naphthalen-1-yl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,1-a]carbazol-11-yl]phenyl]-1,3-benzothiazole?

The IUPAC name of 2-[3-[12-[4-naphthalen-1-yl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,1-a]carbazol-11-yl]phenyl]-1,3-benzothiazole (CID 174273008) is 2-[3-[12-[4-naphthalen-1-yl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,1-a]carbazol-11-yl]phenyl]-1,3-benzothiazole.

What is the SMILES notation for 2-[3-[12-[4-naphthalen-1-yl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,1-a]carbazol-11-yl]phenyl]-1,3-benzothiazole?

The canonical SMILES for 2-[3-[12-[4-naphthalen-1-yl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,1-a]carbazol-11-yl]phenyl]-1,3-benzothiazole is c1ccc(-c2ccccc2-c2nc(-c3cccc4ccccc34)nc(-c3cc4ccccc4c4ccc5c6ccccc6n(-c6cccc(-c7nc8ccccc8s7)c6)c5c34)n2)cc1.

What is the InChIKey of 2-[3-[12-[4-naphthalen-1-yl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,1-a]carbazol-11-yl]phenyl]-1,3-benzothiazole?

The InChIKey is UETBVTIOKCXYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H35N5S/c1-2-16-36(17-3-1)41-24-8-9-27-47(41)55-60-56(48-28-15-20-37-18-4-6-23-42(37)48)62-57(61-55)49-35-38-19-5-7-25-43(38)45-32-33-46-44-26-10-12-30-51(44)63(54(46)53(45)49)40-22-14-21-39(34-40)58-59-50-29-11-13-31-52(50)64-58/h1-35H.

What are the key properties of 2-[3-[12-[4-naphthalen-1-yl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,1-a]carbazol-11-yl]phenyl]-1,3-benzothiazole?

2-[3-[12-[4-naphthalen-1-yl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,1-a]carbazol-11-yl]phenyl]-1,3-benzothiazole has a molecular weight of 834.02 g/mol, XLogP of 15.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[12-[4-naphthalen-1-yl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,1-a]carbazol-11-yl]phenyl]-1,3-benzothiazole is sourced from PubChem (CID 174273008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).