11,11-dimethyl-9-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-3-ylphenyl]benzo[a]fluorene-2-carbonitrile

C53H36N4 — CID 171421970

About 11,11-dimethyl-9-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-3-ylphenyl]benzo[a]fluorene-2-carbonitrile

11,11-dimethyl-9-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-3-ylphenyl]benzo[a]fluorene-2-carbonitrile (PubChem CID 171421970) has the molecular formula C53H36N4 and a molecular weight of 728.90 g/mol. Its IUPAC name is 11,11-dimethyl-9-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-3-ylphenyl]benzo[a]fluorene-2-carbonitrile.

Molecular Properties

• Compound Name: 11,11-dimethyl-9-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-3-ylphenyl]benzo[a]fluorene-2-carbonitrile
• PubChem CID: 171421970
• Molecular Formula: C53H36N4
• Molecular Weight: 728.90 g/mol
• Exact Mass: 728.29
• IUPAC Name: 11,11-dimethyl-9-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-3-ylphenyl]benzo[a]fluorene-2-carbonitrile
• SMILES: CC1(C)c2cc(-c3cc(-c4cccnc4)cc(-c4cc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccccc5)n4)c3)ccc2-c2ccc3ccc(C#N)cc3c21
• InChI: InChI=1S/C53H36N4/c1-53(2)48-30-40(22-23-45(48)46-24-21-37-16-15-34(32-54)26-47(37)51(46)53)42-27-43(41-14-9-25-55-33-41)29-44(28-42)50-31-49(56-52(57-50)39-12-7-4-8-13-39)38-19-17-36(18-20-38)35-10-5-3-6-11-35/h3-31,33H,1-2H3
• InChIKey: XJIXRVKFTDRQBX-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 11,11-dimethyl-9-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-3-ylphenyl]benzo[a]fluorene-2-carbonitrile?

The IUPAC name of 11,11-dimethyl-9-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-3-ylphenyl]benzo[a]fluorene-2-carbonitrile (CID 171421970) is 11,11-dimethyl-9-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-3-ylphenyl]benzo[a]fluorene-2-carbonitrile.

What is the SMILES notation for 11,11-dimethyl-9-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-3-ylphenyl]benzo[a]fluorene-2-carbonitrile?

The canonical SMILES for 11,11-dimethyl-9-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-3-ylphenyl]benzo[a]fluorene-2-carbonitrile is CC1(C)c2cc(-c3cc(-c4cccnc4)cc(-c4cc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccccc5)n4)c3)ccc2-c2ccc3ccc(C#N)cc3c21.

What is the InChIKey of 11,11-dimethyl-9-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-3-ylphenyl]benzo[a]fluorene-2-carbonitrile?

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

What are the key properties of 11,11-dimethyl-9-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-3-ylphenyl]benzo[a]fluorene-2-carbonitrile?

11,11-dimethyl-9-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-3-ylphenyl]benzo[a]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 11,11-dimethyl-9-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-3-ylphenyl]benzo[a]fluorene-2-carbonitrile is sourced from PubChem (CID 171421970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).