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

C55H38N4 — CID 171421414

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

9,9-dimethyl-7-[4-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-3-ylphenyl]phenyl]fluorene-2-carbonitrile (PubChem CID 171421414) has the molecular formula C55H38N4 and a molecular weight of 754.94 g/mol. Its IUPAC name is 9,9-dimethyl-7-[4-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-3-ylphenyl]phenyl]fluorene-2-carbonitrile.

Molecular Properties

• Compound Name: 9,9-dimethyl-7-[4-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-3-ylphenyl]phenyl]fluorene-2-carbonitrile
• PubChem CID: 171421414
• Molecular Formula: C55H38N4
• Molecular Weight: 754.94 g/mol
• Exact Mass: 754.31
• IUPAC Name: 9,9-dimethyl-7-[4-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-3-ylphenyl]phenyl]fluorene-2-carbonitrile
• SMILES: CC1(C)c2cc(C#N)ccc2-c2ccc(-c3ccc(-c4cc(-c5cccnc5)cc(-c5cc(-c6ccc(-c7ccccc7)cc6)nc(-c6ccccc6)n5)c4)cc3)cc21
• InChI: InChI=1S/C55H38N4/c1-55(2)50-28-36(34-56)15-25-48(50)49-26-24-43(32-51(49)55)39-16-18-40(19-17-39)45-29-46(44-14-9-27-57-35-44)31-47(30-45)53-33-52(58-54(59-53)42-12-7-4-8-13-42)41-22-20-38(21-23-41)37-10-5-3-6-11-37/h3-33,35H,1-2H3
• InChIKey: ANJIEEDGLVGODN-UHFFFAOYSA-N
• XLogP: 13.72
• TPSA: 62.46 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.94
LogP ≤ 5	13.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 9,9-dimethyl-7-[4-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-3-ylphenyl]phenyl]fluorene-2-carbonitrile (CID 171421414) is 9,9-dimethyl-7-[4-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-3-ylphenyl]phenyl]fluorene-2-carbonitrile.

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

The canonical SMILES for 9,9-dimethyl-7-[4-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-3-ylphenyl]phenyl]fluorene-2-carbonitrile is CC1(C)c2cc(C#N)ccc2-c2ccc(-c3ccc(-c4cc(-c5cccnc5)cc(-c5cc(-c6ccc(-c7ccccc7)cc6)nc(-c6ccccc6)n5)c4)cc3)cc21.

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

The InChIKey is ANJIEEDGLVGODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H38N4/c1-55(2)50-28-36(34-56)15-25-48(50)49-26-24-43(32-51(49)55)39-16-18-40(19-17-39)45-29-46(44-14-9-27-57-35-44)31-47(30-45)53-33-52(58-54(59-53)42-12-7-4-8-13-42)41-22-20-38(21-23-41)37-10-5-3-6-11-37/h3-33,35H,1-2H3.

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

9,9-dimethyl-7-[4-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-3-ylphenyl]phenyl]fluorene-2-carbonitrile has a molecular weight of 754.94 g/mol, XLogP of 13.72, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9,9-dimethyl-7-[4-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-3-ylphenyl]phenyl]fluorene-2-carbonitrile is sourced from PubChem (CID 171421414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).