4,9-dimethyl-2-[4-[3-(4-phenyl-6-pyridin-2-ylpyrimidin-2-yl)phenyl]phenyl]-1,10-phenanthroline;4,9-dimethyl-2-[4-[3-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,10-phenanthroline

C81H57N11 — CID 161299726

About 4,9-dimethyl-2-[4-[3-(4-phenyl-6-pyridin-2-ylpyrimidin-2-yl)phenyl]phenyl]-1,10-phenanthroline;4,9-dimethyl-2-[4-[3-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,10-phenanthroline

4,9-dimethyl-2-[4-[3-(4-phenyl-6-pyridin-2-ylpyrimidin-2-yl)phenyl]phenyl]-1,10-phenanthroline;4,9-dimethyl-2-[4-[3-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,10-phenanthroline (PubChem CID 161299726) has the molecular formula C81H57N11 and a molecular weight of 1184.42 g/mol. Its IUPAC name is 4,9-dimethyl-2-[4-[3-(4-phenyl-6-pyridin-2-ylpyrimidin-2-yl)phenyl]phenyl]-1,10-phenanthroline;4,9-dimethyl-2-[4-[3-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 4,9-dimethyl-2-[4-[3-(4-phenyl-6-pyridin-2-ylpyrimidin-2-yl)phenyl]phenyl]-1,10-phenanthroline;4,9-dimethyl-2-[4-[3-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,10-phenanthroline
• PubChem CID: 161299726
• Molecular Formula: C81H57N11
• Molecular Weight: 1184.42 g/mol
• Exact Mass: 1183.48
• IUPAC Name: 4,9-dimethyl-2-[4-[3-(4-phenyl-6-pyridin-2-ylpyrimidin-2-yl)phenyl]phenyl]-1,10-phenanthroline;4,9-dimethyl-2-[4-[3-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,10-phenanthroline
• SMILES: Cc1ccc2ccc3c(C)cc(-c4ccc(-c5cccc(-c6nc(-c7ccccc7)cc(-c7ccccn7)n6)c5)cc4)nc3c2n1.Cc1ccc2ccc3c(C)cc(-c4ccc(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccccn7)n6)c5)cc4)nc3c2n1
• InChI: InChI=1S/C41H29N5.C40H28N6/c1-26-23-36(44-40-34(26)21-20-31-15-14-27(2)43-39(31)40)30-18-16-28(17-19-30)32-11-8-12-33(24-32)41-45-37(29-9-4-3-5-10-29)25-38(46-41)35-13-6-7-22-42-35;1-25-23-35(43-37-33(25)21-20-29-15-14-26(2)42-36(29)37)28-18-16-27(17-19-28)31-11-8-12-32(24-31)39-44-38(30-9-4-3-5-10-30)45-40(46-39)34-13-6-7-22-41-34/h3-25H,1-2H3;3-24H,1-2H3
• InChIKey: VHLDVSWRGDCXSN-UHFFFAOYSA-N
• XLogP: 19.23
• TPSA: 141.79 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1184.42
LogP ≤ 5	19.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,9-dimethyl-2-[4-[3-(4-phenyl-6-pyridin-2-ylpyrimidin-2-yl)phenyl]phenyl]-1,10-phenanthroline;4,9-dimethyl-2-[4-[3-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,10-phenanthroline?

The IUPAC name of 4,9-dimethyl-2-[4-[3-(4-phenyl-6-pyridin-2-ylpyrimidin-2-yl)phenyl]phenyl]-1,10-phenanthroline;4,9-dimethyl-2-[4-[3-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,10-phenanthroline (CID 161299726) is 4,9-dimethyl-2-[4-[3-(4-phenyl-6-pyridin-2-ylpyrimidin-2-yl)phenyl]phenyl]-1,10-phenanthroline;4,9-dimethyl-2-[4-[3-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,10-phenanthroline.

What is the SMILES notation for 4,9-dimethyl-2-[4-[3-(4-phenyl-6-pyridin-2-ylpyrimidin-2-yl)phenyl]phenyl]-1,10-phenanthroline;4,9-dimethyl-2-[4-[3-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,10-phenanthroline?

The canonical SMILES for 4,9-dimethyl-2-[4-[3-(4-phenyl-6-pyridin-2-ylpyrimidin-2-yl)phenyl]phenyl]-1,10-phenanthroline;4,9-dimethyl-2-[4-[3-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,10-phenanthroline is Cc1ccc2ccc3c(C)cc(-c4ccc(-c5cccc(-c6nc(-c7ccccc7)cc(-c7ccccn7)n6)c5)cc4)nc3c2n1.Cc1ccc2ccc3c(C)cc(-c4ccc(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccccn7)n6)c5)cc4)nc3c2n1.

What is the InChIKey of 4,9-dimethyl-2-[4-[3-(4-phenyl-6-pyridin-2-ylpyrimidin-2-yl)phenyl]phenyl]-1,10-phenanthroline;4,9-dimethyl-2-[4-[3-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,10-phenanthroline?

The InChIKey is VHLDVSWRGDCXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H29N5.C40H28N6/c1-26-23-36(44-40-34(26)21-20-31-15-14-27(2)43-39(31)40)30-18-16-28(17-19-30)32-11-8-12-33(24-32)41-45-37(29-9-4-3-5-10-29)25-38(46-41)35-13-6-7-22-42-35;1-25-23-35(43-37-33(25)21-20-29-15-14-26(2)42-36(29)37)28-18-16-27(17-19-28)31-11-8-12-32(24-31)39-44-38(30-9-4-3-5-10-30)45-40(46-39)34-13-6-7-22-41-34/h3-25H,1-2H3;3-24H,1-2H3.

What are the key properties of 4,9-dimethyl-2-[4-[3-(4-phenyl-6-pyridin-2-ylpyrimidin-2-yl)phenyl]phenyl]-1,10-phenanthroline;4,9-dimethyl-2-[4-[3-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,10-phenanthroline?

4,9-dimethyl-2-[4-[3-(4-phenyl-6-pyridin-2-ylpyrimidin-2-yl)phenyl]phenyl]-1,10-phenanthroline;4,9-dimethyl-2-[4-[3-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,10-phenanthroline has a molecular weight of 1184.42 g/mol, XLogP of 19.23, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4,9-dimethyl-2-[4-[3-(4-phenyl-6-pyridin-2-ylpyrimidin-2-yl)phenyl]phenyl]-1,10-phenanthroline;4,9-dimethyl-2-[4-[3-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,10-phenanthroline is sourced from PubChem (CID 161299726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).