9,9-dimethyl-5-[3-[4-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]phenyl]fluorene-3-carbonitrile

C48H33N3 — CID 166796708

About 9,9-dimethyl-5-[3-[4-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]phenyl]fluorene-3-carbonitrile

9,9-dimethyl-5-[3-[4-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]phenyl]fluorene-3-carbonitrile (PubChem CID 166796708) has the molecular formula C48H33N3 and a molecular weight of 651.81 g/mol. Its IUPAC name is 9,9-dimethyl-5-[3-[4-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]phenyl]fluorene-3-carbonitrile.

Molecular Properties

• Compound Name: 9,9-dimethyl-5-[3-[4-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]phenyl]fluorene-3-carbonitrile
• PubChem CID: 166796708
• Molecular Formula: C48H33N3
• Molecular Weight: 651.81 g/mol
• Exact Mass: 651.27
• IUPAC Name: 9,9-dimethyl-5-[3-[4-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]phenyl]fluorene-3-carbonitrile
• SMILES: CC1(C)c2ccc(C#N)cc2-c2c(-c3cccc(-c4ccc(-c5nc(-c6ccccc6)cc(-c6ccc7ccccc7c6)n5)cc4)c3)cccc21
• InChI: InChI=1S/C48H33N3/c1-48(2)42-25-18-31(30-49)26-41(42)46-40(16-9-17-43(46)48)38-15-8-14-37(27-38)33-19-22-35(23-20-33)47-50-44(34-11-4-3-5-12-34)29-45(51-47)39-24-21-32-10-6-7-13-36(32)28-39/h3-29H,1-2H3
• InChIKey: CGRWRIIXUFMPQF-UHFFFAOYSA-N
• XLogP: 12.14
• TPSA: 49.57 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.81
LogP ≤ 5	12.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-5-[3-[4-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]phenyl]fluorene-3-carbonitrile?

The IUPAC name of 9,9-dimethyl-5-[3-[4-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]phenyl]fluorene-3-carbonitrile (CID 166796708) is 9,9-dimethyl-5-[3-[4-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]phenyl]fluorene-3-carbonitrile.

What is the SMILES notation for 9,9-dimethyl-5-[3-[4-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]phenyl]fluorene-3-carbonitrile?

The canonical SMILES for 9,9-dimethyl-5-[3-[4-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]phenyl]fluorene-3-carbonitrile is CC1(C)c2ccc(C#N)cc2-c2c(-c3cccc(-c4ccc(-c5nc(-c6ccccc6)cc(-c6ccc7ccccc7c6)n5)cc4)c3)cccc21.

What is the InChIKey of 9,9-dimethyl-5-[3-[4-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]phenyl]fluorene-3-carbonitrile?

The InChIKey is CGRWRIIXUFMPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H33N3/c1-48(2)42-25-18-31(30-49)26-41(42)46-40(16-9-17-43(46)48)38-15-8-14-37(27-38)33-19-22-35(23-20-33)47-50-44(34-11-4-3-5-12-34)29-45(51-47)39-24-21-32-10-6-7-13-36(32)28-39/h3-29H,1-2H3.

What are the key properties of 9,9-dimethyl-5-[3-[4-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]phenyl]fluorene-3-carbonitrile?

9,9-dimethyl-5-[3-[4-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]phenyl]fluorene-3-carbonitrile has a molecular weight of 651.81 g/mol, XLogP of 12.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9,9-dimethyl-5-[3-[4-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]phenyl]fluorene-3-carbonitrile is sourced from PubChem (CID 166796708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).