9,9-diphenyl-7-[3-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]-5-pyridin-2-ylphenyl]fluorene-2-carbonitrile

C57H36N6 — CID 171421536

About 9,9-diphenyl-7-[3-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]-5-pyridin-2-ylphenyl]fluorene-2-carbonitrile

9,9-diphenyl-7-[3-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]-5-pyridin-2-ylphenyl]fluorene-2-carbonitrile (PubChem CID 171421536) has the molecular formula C57H36N6 and a molecular weight of 804.96 g/mol. Its IUPAC name is 9,9-diphenyl-7-[3-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]-5-pyridin-2-ylphenyl]fluorene-2-carbonitrile.

Molecular Properties

• Compound Name: 9,9-diphenyl-7-[3-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]-5-pyridin-2-ylphenyl]fluorene-2-carbonitrile
• PubChem CID: 171421536
• Molecular Formula: C57H36N6
• Molecular Weight: 804.96 g/mol
• Exact Mass: 804.30
• IUPAC Name: 9,9-diphenyl-7-[3-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]-5-pyridin-2-ylphenyl]fluorene-2-carbonitrile
• SMILES: N#Cc1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1cc(-c3cc(-c4ccccn4)cc(-c4nc(-c5ccccc5)nc(-c5ccc(-c6cccnc6)cc5)n4)c3)ccc1-2
• InChI: InChI=1S/C57H36N6/c58-36-38-21-27-49-50-28-26-42(35-52(50)57(51(49)31-38,47-16-6-2-7-17-47)48-18-8-3-9-19-48)44-32-45(53-20-10-11-30-60-53)34-46(33-44)56-62-54(40-13-4-1-5-14-40)61-55(63-56)41-24-22-39(23-25-41)43-15-12-29-59-37-43/h1-35,37H
• InChIKey: FZSQRPFRJWLBNR-UHFFFAOYSA-N
• XLogP: 12.90
• TPSA: 88.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.96
LogP ≤ 5	12.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9,9-diphenyl-7-[3-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]-5-pyridin-2-ylphenyl]fluorene-2-carbonitrile?

The IUPAC name of 9,9-diphenyl-7-[3-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]-5-pyridin-2-ylphenyl]fluorene-2-carbonitrile (CID 171421536) is 9,9-diphenyl-7-[3-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]-5-pyridin-2-ylphenyl]fluorene-2-carbonitrile.

What is the SMILES notation for 9,9-diphenyl-7-[3-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]-5-pyridin-2-ylphenyl]fluorene-2-carbonitrile?

The canonical SMILES for 9,9-diphenyl-7-[3-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]-5-pyridin-2-ylphenyl]fluorene-2-carbonitrile is N#Cc1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1cc(-c3cc(-c4ccccn4)cc(-c4nc(-c5ccccc5)nc(-c5ccc(-c6cccnc6)cc5)n4)c3)ccc1-2.

What is the InChIKey of 9,9-diphenyl-7-[3-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]-5-pyridin-2-ylphenyl]fluorene-2-carbonitrile?

The InChIKey is FZSQRPFRJWLBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H36N6/c58-36-38-21-27-49-50-28-26-42(35-52(50)57(51(49)31-38,47-16-6-2-7-17-47)48-18-8-3-9-19-48)44-32-45(53-20-10-11-30-60-53)34-46(33-44)56-62-54(40-13-4-1-5-14-40)61-55(63-56)41-24-22-39(23-25-41)43-15-12-29-59-37-43/h1-35,37H.

What are the key properties of 9,9-diphenyl-7-[3-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]-5-pyridin-2-ylphenyl]fluorene-2-carbonitrile?

9,9-diphenyl-7-[3-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]-5-pyridin-2-ylphenyl]fluorene-2-carbonitrile has a molecular weight of 804.96 g/mol, XLogP of 12.90, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9,9-diphenyl-7-[3-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]-5-pyridin-2-ylphenyl]fluorene-2-carbonitrile is sourced from PubChem (CID 171421536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).