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

C57H39N3 — CID 166995915

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

3-[3-[4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]benzonitrile (PubChem CID 166995915) has the molecular formula C57H39N3 and a molecular weight of 765.96 g/mol. Its IUPAC name is 3-[3-[4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[3-[4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]benzonitrile
• PubChem CID: 166995915
• Molecular Formula: C57H39N3
• Molecular Weight: 765.96 g/mol
• Exact Mass: 765.31
• IUPAC Name: 3-[3-[4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]benzonitrile
• SMILES: CC1(C)c2ccccc2C2(c3ccccc3-c3c(-c4ccc(-c5cc(-c6ccccc6)nc(-c6cccc(-c7cccc(C#N)c7)c6)n5)cc4)cccc32)c2ccccc21
• InChI: InChI=1S/C57H39N3/c1-56(2)47-24-8-10-26-49(47)57(50-27-11-9-25-48(50)56)46-23-7-6-21-45(46)54-44(22-14-28-51(54)57)38-29-31-40(32-30-38)53-35-52(39-16-4-3-5-17-39)59-55(60-53)43-20-13-19-42(34-43)41-18-12-15-37(33-41)36-58/h3-35H,1-2H3
• InChIKey: NSONFKDJWWSKMM-UHFFFAOYSA-N
• XLogP: 13.69
• TPSA: 49.57 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.96
LogP ≤ 5	13.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 3-[3-[4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]benzonitrile (CID 166995915) is 3-[3-[4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]benzonitrile.

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

The canonical SMILES for 3-[3-[4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]benzonitrile is CC1(C)c2ccccc2C2(c3ccccc3-c3c(-c4ccc(-c5cc(-c6ccccc6)nc(-c6cccc(-c7cccc(C#N)c7)c6)n5)cc4)cccc32)c2ccccc21.

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

The InChIKey is NSONFKDJWWSKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H39N3/c1-56(2)47-24-8-10-26-49(47)57(50-27-11-9-25-48(50)56)46-23-7-6-21-45(46)54-44(22-14-28-51(54)57)38-29-31-40(32-30-38)53-35-52(39-16-4-3-5-17-39)59-55(60-53)43-20-13-19-42(34-43)41-18-12-15-37(33-41)36-58/h3-35H,1-2H3.

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

3-[3-[4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]benzonitrile has a molecular weight of 765.96 g/mol, XLogP of 13.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 166995915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).