4-ethyl-2-methyl-9-[4-[3-[4-phenyl-6-(3-quinolin-4-ylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,10-phenanthroline;9-[3-[4-[2-(3-isoquinolin-4-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]-2,4-dimethyl-1,10-phenanthroline

C102H71N11 — CID 161364700

About 4-ethyl-2-methyl-9-[4-[3-[4-phenyl-6-(3-quinolin-4-ylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,10-phenanthroline;9-[3-[4-[2-(3-isoquinolin-4-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]-2,4-dimethyl-1,10-phenanthroline

4-ethyl-2-methyl-9-[4-[3-[4-phenyl-6-(3-quinolin-4-ylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,10-phenanthroline;9-[3-[4-[2-(3-isoquinolin-4-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]-2,4-dimethyl-1,10-phenanthroline (PubChem CID 161364700) has the molecular formula C102H71N11 and a molecular weight of 1450.77 g/mol. Its IUPAC name is 4-ethyl-2-methyl-9-[4-[3-[4-phenyl-6-(3-quinolin-4-ylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,10-phenanthroline;9-[3-[4-[2-(3-isoquinolin-4-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]-2,4-dimethyl-1,10-phenanthroline.

Molecular Properties

• Compound Name: 4-ethyl-2-methyl-9-[4-[3-[4-phenyl-6-(3-quinolin-4-ylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,10-phenanthroline;9-[3-[4-[2-(3-isoquinolin-4-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]-2,4-dimethyl-1,10-phenanthroline
• PubChem CID: 161364700
• Molecular Formula: C102H71N11
• Molecular Weight: 1450.77 g/mol
• Exact Mass: 1449.59
• IUPAC Name: 4-ethyl-2-methyl-9-[4-[3-[4-phenyl-6-(3-quinolin-4-ylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,10-phenanthroline;9-[3-[4-[2-(3-isoquinolin-4-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]-2,4-dimethyl-1,10-phenanthroline
• SMILES: CCc1cc(C)nc2c1ccc1ccc(-c3ccc(-c4cccc(-c5nc(-c6ccccc6)nc(-c6cccc(-c7ccnc8ccccc78)c6)n5)c4)cc3)nc12.Cc1cc(C)c2ccc3ccc(-c4cccc(-c5ccc(-c6cc(-c7ccccc7)nc(-c7cccc(-c8cncc9ccccc89)c7)n6)cc5)c4)nc3c2n1
• InChI: InChI=1S/C51H36N6.C51H35N5/c1-3-33-29-32(2)53-48-43(33)25-23-36-24-26-45(54-47(36)48)35-21-19-34(20-22-35)38-13-9-15-40(30-38)50-55-49(37-11-5-4-6-12-37)56-51(57-50)41-16-10-14-39(31-41)42-27-28-52-46-18-8-7-17-44(42)46;1-32-26-33(2)53-50-43(32)24-22-37-23-25-46(54-49(37)50)40-15-8-13-38(27-40)34-18-20-36(21-19-34)48-29-47(35-10-4-3-5-11-35)55-51(56-48)41-16-9-14-39(28-41)45-31-52-30-42-12-6-7-17-44(42)45/h4-31H,3H2,1-2H3;3-31H,1-2H3
• InChIKey: VPQVKCQGWJXCHA-UHFFFAOYSA-N
• XLogP: 25.13
• TPSA: 141.79 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1450.77
LogP ≤ 5	25.13
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-ethyl-2-methyl-9-[4-[3-[4-phenyl-6-(3-quinolin-4-ylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,10-phenanthroline;9-[3-[4-[2-(3-isoquinolin-4-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]-2,4-dimethyl-1,10-phenanthroline?

The IUPAC name of 4-ethyl-2-methyl-9-[4-[3-[4-phenyl-6-(3-quinolin-4-ylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,10-phenanthroline;9-[3-[4-[2-(3-isoquinolin-4-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]-2,4-dimethyl-1,10-phenanthroline (CID 161364700) is 4-ethyl-2-methyl-9-[4-[3-[4-phenyl-6-(3-quinolin-4-ylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,10-phenanthroline;9-[3-[4-[2-(3-isoquinolin-4-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]-2,4-dimethyl-1,10-phenanthroline.

What is the SMILES notation for 4-ethyl-2-methyl-9-[4-[3-[4-phenyl-6-(3-quinolin-4-ylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,10-phenanthroline;9-[3-[4-[2-(3-isoquinolin-4-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]-2,4-dimethyl-1,10-phenanthroline?

The canonical SMILES for 4-ethyl-2-methyl-9-[4-[3-[4-phenyl-6-(3-quinolin-4-ylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,10-phenanthroline;9-[3-[4-[2-(3-isoquinolin-4-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]-2,4-dimethyl-1,10-phenanthroline is CCc1cc(C)nc2c1ccc1ccc(-c3ccc(-c4cccc(-c5nc(-c6ccccc6)nc(-c6cccc(-c7ccnc8ccccc78)c6)n5)c4)cc3)nc12.Cc1cc(C)c2ccc3ccc(-c4cccc(-c5ccc(-c6cc(-c7ccccc7)nc(-c7cccc(-c8cncc9ccccc89)c7)n6)cc5)c4)nc3c2n1.

What is the InChIKey of 4-ethyl-2-methyl-9-[4-[3-[4-phenyl-6-(3-quinolin-4-ylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,10-phenanthroline;9-[3-[4-[2-(3-isoquinolin-4-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]-2,4-dimethyl-1,10-phenanthroline?

The InChIKey is VPQVKCQGWJXCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H36N6.C51H35N5/c1-3-33-29-32(2)53-48-43(33)25-23-36-24-26-45(54-47(36)48)35-21-19-34(20-22-35)38-13-9-15-40(30-38)50-55-49(37-11-5-4-6-12-37)56-51(57-50)41-16-10-14-39(31-41)42-27-28-52-46-18-8-7-17-44(42)46;1-32-26-33(2)53-50-43(32)24-22-37-23-25-46(54-49(37)50)40-15-8-13-38(27-40)34-18-20-36(21-19-34)48-29-47(35-10-4-3-5-11-35)55-51(56-48)41-16-9-14-39(28-41)45-31-52-30-42-12-6-7-17-44(42)45/h4-31H,3H2,1-2H3;3-31H,1-2H3.

What are the key properties of 4-ethyl-2-methyl-9-[4-[3-[4-phenyl-6-(3-quinolin-4-ylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,10-phenanthroline;9-[3-[4-[2-(3-isoquinolin-4-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]-2,4-dimethyl-1,10-phenanthroline?

4-ethyl-2-methyl-9-[4-[3-[4-phenyl-6-(3-quinolin-4-ylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,10-phenanthroline;9-[3-[4-[2-(3-isoquinolin-4-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]-2,4-dimethyl-1,10-phenanthroline has a molecular weight of 1450.77 g/mol, XLogP of 25.13, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethyl-2-methyl-9-[4-[3-[4-phenyl-6-(3-quinolin-4-ylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,10-phenanthroline;9-[3-[4-[2-(3-isoquinolin-4-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]-2,4-dimethyl-1,10-phenanthroline is sourced from PubChem (CID 161364700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).