5-[9-(5-cyano-3-pyridinyl)spiro[benzo[a]fluorene-11,9'-fluorene]-3-yl]pyridine-3-carbonitrile

C41H22N4 — CID 118397676

About 5-[9-(5-cyano-3-pyridinyl)spiro[benzo[a]fluorene-11,9'-fluorene]-3-yl]pyridine-3-carbonitrile

5-[9-(5-cyano-3-pyridinyl)spiro[benzo[a]fluorene-11,9'-fluorene]-3-yl]pyridine-3-carbonitrile (PubChem CID 118397676) has the molecular formula C41H22N4 and a molecular weight of 570.66 g/mol. Its IUPAC name is 5-[9-(5-cyano-3-pyridinyl)spiro[benzo[a]fluorene-11,9'-fluorene]-3-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[9-(5-cyano-3-pyridinyl)spiro[benzo[a]fluorene-11,9'-fluorene]-3-yl]pyridine-3-carbonitrile
• PubChem CID: 118397676
• Molecular Formula: C41H22N4
• Molecular Weight: 570.66 g/mol
• Exact Mass: 570.18
• IUPAC Name: 5-[9-(5-cyano-3-pyridinyl)spiro[benzo[a]fluorene-11,9'-fluorene]-3-yl]pyridine-3-carbonitrile
• SMILES: N#Cc1cncc(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2c-3ccc3cc(-c4cncc(C#N)c4)ccc23)c1
• InChI: InChI=1S/C41H22N4/c42-19-25-15-30(23-44-21-25)27-9-12-32-29(17-27)11-14-36-35-13-10-28(31-16-26(20-43)22-45-24-31)18-39(35)41(40(32)36)37-7-3-1-5-33(37)34-6-2-4-8-38(34)41/h1-18,21-24H
• InChIKey: XYTMBYUINPQLMZ-UHFFFAOYSA-N
• XLogP: 9.05
• TPSA: 73.36 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.66
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[9-(5-cyano-3-pyridinyl)spiro[benzo[a]fluorene-11,9'-fluorene]-3-yl]pyridine-3-carbonitrile?

The IUPAC name of 5-[9-(5-cyano-3-pyridinyl)spiro[benzo[a]fluorene-11,9'-fluorene]-3-yl]pyridine-3-carbonitrile (CID 118397676) is 5-[9-(5-cyano-3-pyridinyl)spiro[benzo[a]fluorene-11,9'-fluorene]-3-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[9-(5-cyano-3-pyridinyl)spiro[benzo[a]fluorene-11,9'-fluorene]-3-yl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[9-(5-cyano-3-pyridinyl)spiro[benzo[a]fluorene-11,9'-fluorene]-3-yl]pyridine-3-carbonitrile is N#Cc1cncc(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2c-3ccc3cc(-c4cncc(C#N)c4)ccc23)c1.

What is the InChIKey of 5-[9-(5-cyano-3-pyridinyl)spiro[benzo[a]fluorene-11,9'-fluorene]-3-yl]pyridine-3-carbonitrile?

The InChIKey is XYTMBYUINPQLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H22N4/c42-19-25-15-30(23-44-21-25)27-9-12-32-29(17-27)11-14-36-35-13-10-28(31-16-26(20-43)22-45-24-31)18-39(35)41(40(32)36)37-7-3-1-5-33(37)34-6-2-4-8-38(34)41/h1-18,21-24H.

What are the key properties of 5-[9-(5-cyano-3-pyridinyl)spiro[benzo[a]fluorene-11,9'-fluorene]-3-yl]pyridine-3-carbonitrile?

5-[9-(5-cyano-3-pyridinyl)spiro[benzo[a]fluorene-11,9'-fluorene]-3-yl]pyridine-3-carbonitrile has a molecular weight of 570.66 g/mol, XLogP of 9.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[9-(5-cyano-3-pyridinyl)spiro[benzo[a]fluorene-11,9'-fluorene]-3-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 118397676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).