2-(9,9-diphenylfluoren-2-yl)-4-[8-(4-naphthalen-2-ylphenyl)naphtho[2,1-b][1]benzothiol-5-yl]-6-phenyl-1,3,5-triazine

C66H41N3S — CID 164707738

About 2-(9,9-diphenylfluoren-2-yl)-4-[8-(4-naphthalen-2-ylphenyl)naphtho[2,1-b][1]benzothiol-5-yl]-6-phenyl-1,3,5-triazine

2-(9,9-diphenylfluoren-2-yl)-4-[8-(4-naphthalen-2-ylphenyl)naphtho[2,1-b][1]benzothiol-5-yl]-6-phenyl-1,3,5-triazine (PubChem CID 164707738) has the molecular formula C66H41N3S and a molecular weight of 908.14 g/mol. Its IUPAC name is 2-(9,9-diphenylfluoren-2-yl)-4-[8-(4-naphthalen-2-ylphenyl)naphtho[2,1-b][1]benzothiol-5-yl]-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(9,9-diphenylfluoren-2-yl)-4-[8-(4-naphthalen-2-ylphenyl)naphtho[2,1-b][1]benzothiol-5-yl]-6-phenyl-1,3,5-triazine
• PubChem CID: 164707738
• Molecular Formula: C66H41N3S
• Molecular Weight: 908.14 g/mol
• Exact Mass: 907.30
• IUPAC Name: 2-(9,9-diphenylfluoren-2-yl)-4-[8-(4-naphthalen-2-ylphenyl)naphtho[2,1-b][1]benzothiol-5-yl]-6-phenyl-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3ccccc3-4)nc(-c3cc4sc5c(-c6ccc(-c7ccc8ccccc8c7)cc6)cccc5c4c4ccccc34)n2)cc1
• InChI: InChI=1S/C66H41N3S/c1-4-18-45(19-5-1)63-67-64(48-37-38-54-53-26-14-15-30-58(53)66(59(54)40-48,49-21-6-2-7-22-49)50-23-8-3-9-24-50)69-65(68-63)57-41-60-61(55-27-13-12-25-52(55)57)56-29-16-28-51(62(56)70-60)44-34-31-43(32-35-44)47-36-33-42-17-10-11-20-46(42)39-47/h1-41H
• InChIKey: YOJWIOJXQAZUGC-UHFFFAOYSA-N
• XLogP: 17.24
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	908.14
LogP ≤ 5	17.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(9,9-diphenylfluoren-2-yl)-4-[8-(4-naphthalen-2-ylphenyl)naphtho[2,1-b][1]benzothiol-5-yl]-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-(9,9-diphenylfluoren-2-yl)-4-[8-(4-naphthalen-2-ylphenyl)naphtho[2,1-b][1]benzothiol-5-yl]-6-phenyl-1,3,5-triazine (CID 164707738) is 2-(9,9-diphenylfluoren-2-yl)-4-[8-(4-naphthalen-2-ylphenyl)naphtho[2,1-b][1]benzothiol-5-yl]-6-phenyl-1,3,5-triazine.

What is the SMILES notation for 2-(9,9-diphenylfluoren-2-yl)-4-[8-(4-naphthalen-2-ylphenyl)naphtho[2,1-b][1]benzothiol-5-yl]-6-phenyl-1,3,5-triazine?

The canonical SMILES for 2-(9,9-diphenylfluoren-2-yl)-4-[8-(4-naphthalen-2-ylphenyl)naphtho[2,1-b][1]benzothiol-5-yl]-6-phenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3ccccc3-4)nc(-c3cc4sc5c(-c6ccc(-c7ccc8ccccc8c7)cc6)cccc5c4c4ccccc34)n2)cc1.

What is the InChIKey of 2-(9,9-diphenylfluoren-2-yl)-4-[8-(4-naphthalen-2-ylphenyl)naphtho[2,1-b][1]benzothiol-5-yl]-6-phenyl-1,3,5-triazine?

The InChIKey is YOJWIOJXQAZUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H41N3S/c1-4-18-45(19-5-1)63-67-64(48-37-38-54-53-26-14-15-30-58(53)66(59(54)40-48,49-21-6-2-7-22-49)50-23-8-3-9-24-50)69-65(68-63)57-41-60-61(55-27-13-12-25-52(55)57)56-29-16-28-51(62(56)70-60)44-34-31-43(32-35-44)47-36-33-42-17-10-11-20-46(42)39-47/h1-41H.

What are the key properties of 2-(9,9-diphenylfluoren-2-yl)-4-[8-(4-naphthalen-2-ylphenyl)naphtho[2,1-b][1]benzothiol-5-yl]-6-phenyl-1,3,5-triazine?

2-(9,9-diphenylfluoren-2-yl)-4-[8-(4-naphthalen-2-ylphenyl)naphtho[2,1-b][1]benzothiol-5-yl]-6-phenyl-1,3,5-triazine has a molecular weight of 908.14 g/mol, XLogP of 17.24, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(9,9-diphenylfluoren-2-yl)-4-[8-(4-naphthalen-2-ylphenyl)naphtho[2,1-b][1]benzothiol-5-yl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 164707738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).