8-[4-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluorofluoren-2-yl]-5-(4-quinolin-8-ylphenyl)phenyl]phenyl]quinoline

C64H39F2N5 — CID 134271902

About 8-[4-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluorofluoren-2-yl]-5-(4-quinolin-8-ylphenyl)phenyl]phenyl]quinoline

8-[4-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluorofluoren-2-yl]-5-(4-quinolin-8-ylphenyl)phenyl]phenyl]quinoline (PubChem CID 134271902) has the molecular formula C64H39F2N5 and a molecular weight of 916.05 g/mol. Its IUPAC name is 8-[4-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluorofluoren-2-yl]-5-(4-quinolin-8-ylphenyl)phenyl]phenyl]quinoline.

Molecular Properties

• Compound Name: 8-[4-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluorofluoren-2-yl]-5-(4-quinolin-8-ylphenyl)phenyl]phenyl]quinoline
• PubChem CID: 134271902
• Molecular Formula: C64H39F2N5
• Molecular Weight: 916.05 g/mol
• Exact Mass: 915.32
• IUPAC Name: 8-[4-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluorofluoren-2-yl]-5-(4-quinolin-8-ylphenyl)phenyl]phenyl]quinoline
• SMILES: FC1(F)c2cc(-c3cc(-c4ccc(-c5cccc6cccnc56)cc4)cc(-c4ccc(-c5cccc6cccnc56)cc4)c3)ccc2-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc21
• InChI: InChI=1S/C64H39F2N5/c65-64(66)57-38-48(29-31-55(57)56-32-30-49(39-58(56)64)63-70-61(46-11-3-1-4-12-46)69-62(71-63)47-13-5-2-6-14-47)52-36-50(40-21-25-42(26-22-40)53-19-7-15-44-17-9-33-67-59(44)53)35-51(37-52)41-23-27-43(28-24-41)54-20-8-16-45-18-10-34-68-60(45)54/h1-39H
• InChIKey: QTMYSTHDBYUKJR-UHFFFAOYSA-N
• XLogP: 16.42
• TPSA: 64.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	916.05
LogP ≤ 5	16.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 8-[4-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluorofluoren-2-yl]-5-(4-quinolin-8-ylphenyl)phenyl]phenyl]quinoline?

The IUPAC name of 8-[4-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluorofluoren-2-yl]-5-(4-quinolin-8-ylphenyl)phenyl]phenyl]quinoline (CID 134271902) is 8-[4-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluorofluoren-2-yl]-5-(4-quinolin-8-ylphenyl)phenyl]phenyl]quinoline.

What is the SMILES notation for 8-[4-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluorofluoren-2-yl]-5-(4-quinolin-8-ylphenyl)phenyl]phenyl]quinoline?

The canonical SMILES for 8-[4-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluorofluoren-2-yl]-5-(4-quinolin-8-ylphenyl)phenyl]phenyl]quinoline is FC1(F)c2cc(-c3cc(-c4ccc(-c5cccc6cccnc56)cc4)cc(-c4ccc(-c5cccc6cccnc56)cc4)c3)ccc2-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc21.

What is the InChIKey of 8-[4-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluorofluoren-2-yl]-5-(4-quinolin-8-ylphenyl)phenyl]phenyl]quinoline?

The InChIKey is QTMYSTHDBYUKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H39F2N5/c65-64(66)57-38-48(29-31-55(57)56-32-30-49(39-58(56)64)63-70-61(46-11-3-1-4-12-46)69-62(71-63)47-13-5-2-6-14-47)52-36-50(40-21-25-42(26-22-40)53-19-7-15-44-17-9-33-67-59(44)53)35-51(37-52)41-23-27-43(28-24-41)54-20-8-16-45-18-10-34-68-60(45)54/h1-39H.

What are the key properties of 8-[4-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluorofluoren-2-yl]-5-(4-quinolin-8-ylphenyl)phenyl]phenyl]quinoline?

8-[4-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluorofluoren-2-yl]-5-(4-quinolin-8-ylphenyl)phenyl]phenyl]quinoline has a molecular weight of 916.05 g/mol, XLogP of 16.42, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluorofluoren-2-yl]-5-(4-quinolin-8-ylphenyl)phenyl]phenyl]quinoline is sourced from PubChem (CID 134271902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).