9,9-dimethyl-7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-quinolin-2-ylphenyl]fluorene-2-carbonitrile

C53H36N4 — CID 171422045

About 9,9-dimethyl-7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-quinolin-2-ylphenyl]fluorene-2-carbonitrile

9,9-dimethyl-7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-quinolin-2-ylphenyl]fluorene-2-carbonitrile (PubChem CID 171422045) has the molecular formula C53H36N4 and a molecular weight of 728.90 g/mol. Its IUPAC name is 9,9-dimethyl-7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-quinolin-2-ylphenyl]fluorene-2-carbonitrile.

Molecular Properties

• Compound Name: 9,9-dimethyl-7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-quinolin-2-ylphenyl]fluorene-2-carbonitrile
• PubChem CID: 171422045
• Molecular Formula: C53H36N4
• Molecular Weight: 728.90 g/mol
• Exact Mass: 728.29
• IUPAC Name: 9,9-dimethyl-7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-quinolin-2-ylphenyl]fluorene-2-carbonitrile
• SMILES: CC1(C)c2cc(C#N)ccc2-c2ccc(-c3cc(-c4cc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccccc5)n4)cc(-c4ccc5ccccc5n4)c3)cc21
• InChI: InChI=1S/C53H36N4/c1-53(2)46-27-34(33-54)17-24-44(46)45-25-22-40(31-47(45)53)41-28-42(49-26-23-37-13-9-10-16-48(37)55-49)30-43(29-41)51-32-50(56-52(57-51)39-14-7-4-8-15-39)38-20-18-36(19-21-38)35-11-5-3-6-12-35/h3-32H,1-2H3
• InChIKey: YZWNWPKGSVVSCK-UHFFFAOYSA-N
• XLogP: 13.20
• TPSA: 62.46 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.90
LogP ≤ 5	13.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-quinolin-2-ylphenyl]fluorene-2-carbonitrile?

The IUPAC name of 9,9-dimethyl-7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-quinolin-2-ylphenyl]fluorene-2-carbonitrile (CID 171422045) is 9,9-dimethyl-7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-quinolin-2-ylphenyl]fluorene-2-carbonitrile.

What is the SMILES notation for 9,9-dimethyl-7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-quinolin-2-ylphenyl]fluorene-2-carbonitrile?

The canonical SMILES for 9,9-dimethyl-7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-quinolin-2-ylphenyl]fluorene-2-carbonitrile is CC1(C)c2cc(C#N)ccc2-c2ccc(-c3cc(-c4cc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccccc5)n4)cc(-c4ccc5ccccc5n4)c3)cc21.

What is the InChIKey of 9,9-dimethyl-7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-quinolin-2-ylphenyl]fluorene-2-carbonitrile?

The InChIKey is YZWNWPKGSVVSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H36N4/c1-53(2)46-27-34(33-54)17-24-44(46)45-25-22-40(31-47(45)53)41-28-42(49-26-23-37-13-9-10-16-48(37)55-49)30-43(29-41)51-32-50(56-52(57-51)39-14-7-4-8-15-39)38-20-18-36(19-21-38)35-11-5-3-6-12-35/h3-32H,1-2H3.

What are the key properties of 9,9-dimethyl-7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-quinolin-2-ylphenyl]fluorene-2-carbonitrile?

9,9-dimethyl-7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-quinolin-2-ylphenyl]fluorene-2-carbonitrile has a molecular weight of 728.90 g/mol, XLogP of 13.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9,9-dimethyl-7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-quinolin-2-ylphenyl]fluorene-2-carbonitrile is sourced from PubChem (CID 171422045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).