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

C48H33N5 — CID 171421888

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

9,9-dimethyl-7-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-pyridin-3-ylphenyl]fluorene-2-carbonitrile (PubChem CID 171421888) has the molecular formula C48H33N5 and a molecular weight of 679.83 g/mol. Its IUPAC name is 9,9-dimethyl-7-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-pyridin-3-ylphenyl]fluorene-2-carbonitrile.

Molecular Properties

• Compound Name: 9,9-dimethyl-7-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-pyridin-3-ylphenyl]fluorene-2-carbonitrile
• PubChem CID: 171421888
• Molecular Formula: C48H33N5
• Molecular Weight: 679.83 g/mol
• Exact Mass: 679.27
• IUPAC Name: 9,9-dimethyl-7-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-pyridin-3-ylphenyl]fluorene-2-carbonitrile
• SMILES: CC1(C)c2cc(C#N)ccc2-c2ccc(-c3cc(-c4cccnc4)cc(-c4nc(-c5ccccc5)nc(-c5cccc(-c6ccccc6)c5)n4)c3)cc21
• InChI: InChI=1S/C48H33N5/c1-48(2)43-23-31(29-49)18-20-41(43)42-21-19-35(28-44(42)48)38-25-39(37-17-10-22-50-30-37)27-40(26-38)47-52-45(33-13-7-4-8-14-33)51-46(53-47)36-16-9-15-34(24-36)32-11-5-3-6-12-32/h3-28,30H,1-2H3
• InChIKey: ZQRNTJWRJYARRR-UHFFFAOYSA-N
• XLogP: 11.45
• TPSA: 75.35 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.83
LogP ≤ 5	11.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 9,9-dimethyl-7-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-pyridin-3-ylphenyl]fluorene-2-carbonitrile (CID 171421888) is 9,9-dimethyl-7-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-pyridin-3-ylphenyl]fluorene-2-carbonitrile.

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

The canonical SMILES for 9,9-dimethyl-7-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-pyridin-3-ylphenyl]fluorene-2-carbonitrile is CC1(C)c2cc(C#N)ccc2-c2ccc(-c3cc(-c4cccnc4)cc(-c4nc(-c5ccccc5)nc(-c5cccc(-c6ccccc6)c5)n4)c3)cc21.

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

The InChIKey is ZQRNTJWRJYARRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H33N5/c1-48(2)43-23-31(29-49)18-20-41(43)42-21-19-35(28-44(42)48)38-25-39(37-17-10-22-50-30-37)27-40(26-38)47-52-45(33-13-7-4-8-14-33)51-46(53-47)36-16-9-15-34(24-36)32-11-5-3-6-12-32/h3-28,30H,1-2H3.

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

9,9-dimethyl-7-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-pyridin-3-ylphenyl]fluorene-2-carbonitrile has a molecular weight of 679.83 g/mol, XLogP of 11.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9,9-dimethyl-7-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-pyridin-3-ylphenyl]fluorene-2-carbonitrile is sourced from PubChem (CID 171421888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).