2-[3-[4-(4,6-diphenyl-2-pyridinyl)phenyl]phenyl]-4,9-dimethyl-1,10-phenanthroline;2-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4,9-dimethyl-1,10-phenanthroline;2-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-9-methyl-4-propan-2-yl-1,10-phenanthroline

C129H95N11 — CID 157120147

About 2-[3-[4-(4,6-diphenyl-2-pyridinyl)phenyl]phenyl]-4,9-dimethyl-1,10-phenanthroline;2-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4,9-dimethyl-1,10-phenanthroline;2-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-9-methyl-4-propan-2-yl-1,10-phenanthroline

2-[3-[4-(4,6-diphenyl-2-pyridinyl)phenyl]phenyl]-4,9-dimethyl-1,10-phenanthroline;2-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4,9-dimethyl-1,10-phenanthroline;2-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-9-methyl-4-propan-2-yl-1,10-phenanthroline (PubChem CID 157120147) has the molecular formula C129H95N11 and a molecular weight of 1799.26 g/mol. Its IUPAC name is 2-[3-[4-(4,6-diphenyl-2-pyridinyl)phenyl]phenyl]-4,9-dimethyl-1,10-phenanthroline;2-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4,9-dimethyl-1,10-phenanthroline;2-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-9-methyl-4-propan-2-yl-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-[3-[4-(4,6-diphenyl-2-pyridinyl)phenyl]phenyl]-4,9-dimethyl-1,10-phenanthroline;2-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4,9-dimethyl-1,10-phenanthroline;2-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-9-methyl-4-propan-2-yl-1,10-phenanthroline
• PubChem CID: 157120147
• Molecular Formula: C129H95N11
• Molecular Weight: 1799.26 g/mol
• Exact Mass: 1797.78
• IUPAC Name: 2-[3-[4-(4,6-diphenyl-2-pyridinyl)phenyl]phenyl]-4,9-dimethyl-1,10-phenanthroline;2-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4,9-dimethyl-1,10-phenanthroline;2-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-9-methyl-4-propan-2-yl-1,10-phenanthroline
• SMILES: Cc1ccc2ccc3c(C(C)C)cc(-c4cccc(-c5ccc(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)cc5)c4)nc3c2n1.Cc1ccc2ccc3c(C)cc(-c4cccc(-c5ccc(-c6cc(-c7ccccc7)cc(-c7ccccc7)n6)cc5)c4)nc3c2n1.Cc1ccc2ccc3c(C)cc(-c4cccc(-c5ccc(-c6cc(-c7ccccc7)nc(-c7ccccc7)n6)cc5)c4)nc3c2n1
• InChI: InChI=1S/C44H34N4.C43H31N3.C42H30N4/c1-28(2)38-26-39(46-43-37(38)24-23-33-18-17-29(3)45-42(33)43)36-16-10-15-35(25-36)30-19-21-34(22-20-30)44-47-40(31-11-6-4-7-12-31)27-41(48-44)32-13-8-5-9-14-32;1-28-24-39(46-43-38(28)23-22-34-17-16-29(2)44-42(34)43)36-15-9-14-35(25-36)31-18-20-33(21-19-31)41-27-37(30-10-5-3-6-11-30)26-40(45-41)32-12-7-4-8-13-32;1-27-24-37(44-41-36(27)23-22-32-17-16-28(2)43-40(32)41)35-15-9-14-34(25-35)29-18-20-31(21-19-29)39-26-38(30-10-5-3-6-11-30)45-42(46-39)33-12-7-4-8-13-33/h4-28H,1-3H3;3-27H,1-2H3;3-26H,1-2H3
• InChIKey: AHWIKCIIVXAJEC-UHFFFAOYSA-N
• XLogP: 32.99
• TPSA: 141.79 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1799.26
LogP ≤ 5	32.99
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 2-[3-[4-(4,6-diphenyl-2-pyridinyl)phenyl]phenyl]-4,9-dimethyl-1,10-phenanthroline;2-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4,9-dimethyl-1,10-phenanthroline;2-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-9-methyl-4-propan-2-yl-1,10-phenanthroline?

The IUPAC name of 2-[3-[4-(4,6-diphenyl-2-pyridinyl)phenyl]phenyl]-4,9-dimethyl-1,10-phenanthroline;2-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4,9-dimethyl-1,10-phenanthroline;2-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-9-methyl-4-propan-2-yl-1,10-phenanthroline (CID 157120147) is 2-[3-[4-(4,6-diphenyl-2-pyridinyl)phenyl]phenyl]-4,9-dimethyl-1,10-phenanthroline;2-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4,9-dimethyl-1,10-phenanthroline;2-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-9-methyl-4-propan-2-yl-1,10-phenanthroline.

What is the SMILES notation for 2-[3-[4-(4,6-diphenyl-2-pyridinyl)phenyl]phenyl]-4,9-dimethyl-1,10-phenanthroline;2-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4,9-dimethyl-1,10-phenanthroline;2-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-9-methyl-4-propan-2-yl-1,10-phenanthroline?

The canonical SMILES for 2-[3-[4-(4,6-diphenyl-2-pyridinyl)phenyl]phenyl]-4,9-dimethyl-1,10-phenanthroline;2-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4,9-dimethyl-1,10-phenanthroline;2-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-9-methyl-4-propan-2-yl-1,10-phenanthroline is Cc1ccc2ccc3c(C(C)C)cc(-c4cccc(-c5ccc(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)cc5)c4)nc3c2n1.Cc1ccc2ccc3c(C)cc(-c4cccc(-c5ccc(-c6cc(-c7ccccc7)cc(-c7ccccc7)n6)cc5)c4)nc3c2n1.Cc1ccc2ccc3c(C)cc(-c4cccc(-c5ccc(-c6cc(-c7ccccc7)nc(-c7ccccc7)n6)cc5)c4)nc3c2n1.

What is the InChIKey of 2-[3-[4-(4,6-diphenyl-2-pyridinyl)phenyl]phenyl]-4,9-dimethyl-1,10-phenanthroline;2-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4,9-dimethyl-1,10-phenanthroline;2-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-9-methyl-4-propan-2-yl-1,10-phenanthroline?

The InChIKey is AHWIKCIIVXAJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34N4.C43H31N3.C42H30N4/c1-28(2)38-26-39(46-43-37(38)24-23-33-18-17-29(3)45-42(33)43)36-16-10-15-35(25-36)30-19-21-34(22-20-30)44-47-40(31-11-6-4-7-12-31)27-41(48-44)32-13-8-5-9-14-32;1-28-24-39(46-43-38(28)23-22-34-17-16-29(2)44-42(34)43)36-15-9-14-35(25-36)31-18-20-33(21-19-31)41-27-37(30-10-5-3-6-11-30)26-40(45-41)32-12-7-4-8-13-32;1-27-24-37(44-41-36(27)23-22-32-17-16-28(2)43-40(32)41)35-15-9-14-34(25-35)29-18-20-31(21-19-29)39-26-38(30-10-5-3-6-11-30)45-42(46-39)33-12-7-4-8-13-33/h4-28H,1-3H3;3-27H,1-2H3;3-26H,1-2H3.

What are the key properties of 2-[3-[4-(4,6-diphenyl-2-pyridinyl)phenyl]phenyl]-4,9-dimethyl-1,10-phenanthroline;2-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4,9-dimethyl-1,10-phenanthroline;2-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-9-methyl-4-propan-2-yl-1,10-phenanthroline?

2-[3-[4-(4,6-diphenyl-2-pyridinyl)phenyl]phenyl]-4,9-dimethyl-1,10-phenanthroline;2-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4,9-dimethyl-1,10-phenanthroline;2-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-9-methyl-4-propan-2-yl-1,10-phenanthroline has a molecular weight of 1799.26 g/mol, XLogP of 32.99, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-(4,6-diphenyl-2-pyridinyl)phenyl]phenyl]-4,9-dimethyl-1,10-phenanthroline;2-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4,9-dimethyl-1,10-phenanthroline;2-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-9-methyl-4-propan-2-yl-1,10-phenanthroline is sourced from PubChem (CID 157120147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).