5-[6-[7-[6-(5-cyano-3-pyridinyl)-2-pyridinyl]-9,9-diphenylfluoren-2-yl]-2-pyridinyl]pyridine-3-carbonitrile

C47H28N6 — CID 118397708

About 5-[6-[7-[6-(5-cyano-3-pyridinyl)-2-pyridinyl]-9,9-diphenylfluoren-2-yl]-2-pyridinyl]pyridine-3-carbonitrile

5-[6-[7-[6-(5-cyano-3-pyridinyl)-2-pyridinyl]-9,9-diphenylfluoren-2-yl]-2-pyridinyl]pyridine-3-carbonitrile (PubChem CID 118397708) has the molecular formula C47H28N6 and a molecular weight of 676.78 g/mol. Its IUPAC name is 5-[6-[7-[6-(5-cyano-3-pyridinyl)-2-pyridinyl]-9,9-diphenylfluoren-2-yl]-2-pyridinyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[6-[7-[6-(5-cyano-3-pyridinyl)-2-pyridinyl]-9,9-diphenylfluoren-2-yl]-2-pyridinyl]pyridine-3-carbonitrile
• PubChem CID: 118397708
• Molecular Formula: C47H28N6
• Molecular Weight: 676.78 g/mol
• Exact Mass: 676.24
• IUPAC Name: 5-[6-[7-[6-(5-cyano-3-pyridinyl)-2-pyridinyl]-9,9-diphenylfluoren-2-yl]-2-pyridinyl]pyridine-3-carbonitrile
• SMILES: N#Cc1cncc(-c2cccc(-c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3cc(-c5cccc(-c6cncc(C#N)c6)n5)ccc3-4)n2)c1
• InChI: InChI=1S/C47H28N6/c48-25-31-21-35(29-50-27-31)45-15-7-13-43(52-45)33-17-19-39-40-20-18-34(44-14-8-16-46(53-44)36-22-32(26-49)28-51-30-36)24-42(40)47(41(39)23-33,37-9-3-1-4-10-37)38-11-5-2-6-12-38/h1-24,27-30H
• InChIKey: MJDSPKKCGFOKOS-UHFFFAOYSA-N
• XLogP: 10.04
• TPSA: 99.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.78
LogP ≤ 5	10.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[6-[7-[6-(5-cyano-3-pyridinyl)-2-pyridinyl]-9,9-diphenylfluoren-2-yl]-2-pyridinyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[6-[7-[6-(5-cyano-3-pyridinyl)-2-pyridinyl]-9,9-diphenylfluoren-2-yl]-2-pyridinyl]pyridine-3-carbonitrile (CID 118397708) is 5-[6-[7-[6-(5-cyano-3-pyridinyl)-2-pyridinyl]-9,9-diphenylfluoren-2-yl]-2-pyridinyl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[6-[7-[6-(5-cyano-3-pyridinyl)-2-pyridinyl]-9,9-diphenylfluoren-2-yl]-2-pyridinyl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[6-[7-[6-(5-cyano-3-pyridinyl)-2-pyridinyl]-9,9-diphenylfluoren-2-yl]-2-pyridinyl]pyridine-3-carbonitrile is N#Cc1cncc(-c2cccc(-c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3cc(-c5cccc(-c6cncc(C#N)c6)n5)ccc3-4)n2)c1.

What is the InChIKey of 5-[6-[7-[6-(5-cyano-3-pyridinyl)-2-pyridinyl]-9,9-diphenylfluoren-2-yl]-2-pyridinyl]pyridine-3-carbonitrile?

The InChIKey is MJDSPKKCGFOKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H28N6/c48-25-31-21-35(29-50-27-31)45-15-7-13-43(52-45)33-17-19-39-40-20-18-34(44-14-8-16-46(53-44)36-22-32(26-49)28-51-30-36)24-42(40)47(41(39)23-33,37-9-3-1-4-10-37)38-11-5-2-6-12-38/h1-24,27-30H.

What are the key properties of 5-[6-[7-[6-(5-cyano-3-pyridinyl)-2-pyridinyl]-9,9-diphenylfluoren-2-yl]-2-pyridinyl]pyridine-3-carbonitrile?

5-[6-[7-[6-(5-cyano-3-pyridinyl)-2-pyridinyl]-9,9-diphenylfluoren-2-yl]-2-pyridinyl]pyridine-3-carbonitrile has a molecular weight of 676.78 g/mol, XLogP of 10.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[7-[6-(5-cyano-3-pyridinyl)-2-pyridinyl]-9,9-diphenylfluoren-2-yl]-2-pyridinyl]pyridine-3-carbonitrile is sourced from PubChem (CID 118397708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).