3-[6-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-2-phenyl-1,2-dihydropyridin-4-yl]benzonitrile

C52H38N2 — CID 142504387

About 3-[6-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-2-phenyl-1,2-dihydropyridin-4-yl]benzonitrile

3-[6-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-2-phenyl-1,2-dihydropyridin-4-yl]benzonitrile (PubChem CID 142504387) has the molecular formula C52H38N2 and a molecular weight of 690.89 g/mol. Its IUPAC name is 3-[6-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-2-phenyl-1,2-dihydropyridin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[6-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-2-phenyl-1,2-dihydropyridin-4-yl]benzonitrile
• PubChem CID: 142504387
• Molecular Formula: C52H38N2
• Molecular Weight: 690.89 g/mol
• Exact Mass: 690.30
• IUPAC Name: 3-[6-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-2-phenyl-1,2-dihydropyridin-4-yl]benzonitrile
• SMILES: CC1(C)c2ccccc2C2(c3ccccc3-c3c(-c4ccc(C5=CC(c6cccc(C#N)c6)=CC(c6ccccc6)N5)cc4)cccc32)c2ccccc21
• InChI: InChI=1S/C52H38N2/c1-51(2)43-21-8-10-23-45(43)52(46-24-11-9-22-44(46)51)42-20-7-6-18-41(42)50-40(19-13-25-47(50)52)35-26-28-37(29-27-35)49-32-39(38-17-12-14-34(30-38)33-53)31-48(54-49)36-15-4-3-5-16-36/h3-32,48,54H,1-2H3
• InChIKey: LUAQFVYHMNSWLS-UHFFFAOYSA-N
• XLogP: 12.00
• TPSA: 35.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.89
LogP ≤ 5	12.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-2-phenyl-1,2-dihydropyridin-4-yl]benzonitrile?

The IUPAC name of 3-[6-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-2-phenyl-1,2-dihydropyridin-4-yl]benzonitrile (CID 142504387) is 3-[6-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-2-phenyl-1,2-dihydropyridin-4-yl]benzonitrile.

What is the SMILES notation for 3-[6-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-2-phenyl-1,2-dihydropyridin-4-yl]benzonitrile?

The canonical SMILES for 3-[6-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-2-phenyl-1,2-dihydropyridin-4-yl]benzonitrile is CC1(C)c2ccccc2C2(c3ccccc3-c3c(-c4ccc(C5=CC(c6cccc(C#N)c6)=CC(c6ccccc6)N5)cc4)cccc32)c2ccccc21.

What is the InChIKey of 3-[6-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-2-phenyl-1,2-dihydropyridin-4-yl]benzonitrile?

The InChIKey is LUAQFVYHMNSWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H38N2/c1-51(2)43-21-8-10-23-45(43)52(46-24-11-9-22-44(46)51)42-20-7-6-18-41(42)50-40(19-13-25-47(50)52)35-26-28-37(29-27-35)49-32-39(38-17-12-14-34(30-38)33-53)31-48(54-49)36-15-4-3-5-16-36/h3-32,48,54H,1-2H3.

What are the key properties of 3-[6-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-2-phenyl-1,2-dihydropyridin-4-yl]benzonitrile?

3-[6-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-2-phenyl-1,2-dihydropyridin-4-yl]benzonitrile has a molecular weight of 690.89 g/mol, XLogP of 12.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-2-phenyl-1,2-dihydropyridin-4-yl]benzonitrile is sourced from PubChem (CID 142504387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).