2,3,4,5,6,7,8-heptadeuterio-9-[2,3,5,6,7,8-hexadeuterio-4-[10-(4-pyrimidin-2-ylphenyl)anthracen-9-yl]naphthalen-1-yl]-1,10-phenanthroline

C46H28N4 — CID 162506940

About 2,3,4,5,6,7,8-heptadeuterio-9-[2,3,5,6,7,8-hexadeuterio-4-[10-(4-pyrimidin-2-ylphenyl)anthracen-9-yl]naphthalen-1-yl]-1,10-phenanthroline

2,3,4,5,6,7,8-heptadeuterio-9-[2,3,5,6,7,8-hexadeuterio-4-[10-(4-pyrimidin-2-ylphenyl)anthracen-9-yl]naphthalen-1-yl]-1,10-phenanthroline (PubChem CID 162506940) has the molecular formula C46H28N4 and a molecular weight of 649.84 g/mol. Its IUPAC name is 2,3,4,5,6,7,8-heptadeuterio-9-[2,3,5,6,7,8-hexadeuterio-4-[10-(4-pyrimidin-2-ylphenyl)anthracen-9-yl]naphthalen-1-yl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2,3,4,5,6,7,8-heptadeuterio-9-[2,3,5,6,7,8-hexadeuterio-4-[10-(4-pyrimidin-2-ylphenyl)anthracen-9-yl]naphthalen-1-yl]-1,10-phenanthroline
• PubChem CID: 162506940
• Molecular Formula: C46H28N4
• Molecular Weight: 649.84 g/mol
• Exact Mass: 649.31
• IUPAC Name: 2,3,4,5,6,7,8-heptadeuterio-9-[2,3,5,6,7,8-hexadeuterio-4-[10-(4-pyrimidin-2-ylphenyl)anthracen-9-yl]naphthalen-1-yl]-1,10-phenanthroline
• SMILES: [2H]c1nc2c(c([2H])c1[2H])c([2H])c([2H])c1c([2H])c([2H])c(-c3c([2H])c([2H])c(-c4c5ccccc5c(-c5ccc(-c6ncccn6)cc5)c5ccccc45)c4c([2H])c([2H])c([2H])c([2H])c34)nc12
• InChI: InChI=1S/C46H28N4/c1-2-11-34-33(10-1)35(41-25-22-31-19-18-30-9-7-26-47-44(30)45(31)50-41)23-24-40(34)43-38-14-5-3-12-36(38)42(37-13-4-6-15-39(37)43)29-16-20-32(21-17-29)46-48-27-8-28-49-46/h1-28H/i1D,2D,7D,9D,10D,11D,18D,19D,22D,23D,24D,25D,26D
• InChIKey: JLKNUUPQUMASDL-QVHIJMDISA-N
• XLogP: 11.70
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.84
LogP ≤ 5	11.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6,7,8-heptadeuterio-9-[2,3,5,6,7,8-hexadeuterio-4-[10-(4-pyrimidin-2-ylphenyl)anthracen-9-yl]naphthalen-1-yl]-1,10-phenanthroline?

The IUPAC name of 2,3,4,5,6,7,8-heptadeuterio-9-[2,3,5,6,7,8-hexadeuterio-4-[10-(4-pyrimidin-2-ylphenyl)anthracen-9-yl]naphthalen-1-yl]-1,10-phenanthroline (CID 162506940) is 2,3,4,5,6,7,8-heptadeuterio-9-[2,3,5,6,7,8-hexadeuterio-4-[10-(4-pyrimidin-2-ylphenyl)anthracen-9-yl]naphthalen-1-yl]-1,10-phenanthroline.

What is the SMILES notation for 2,3,4,5,6,7,8-heptadeuterio-9-[2,3,5,6,7,8-hexadeuterio-4-[10-(4-pyrimidin-2-ylphenyl)anthracen-9-yl]naphthalen-1-yl]-1,10-phenanthroline?

The canonical SMILES for 2,3,4,5,6,7,8-heptadeuterio-9-[2,3,5,6,7,8-hexadeuterio-4-[10-(4-pyrimidin-2-ylphenyl)anthracen-9-yl]naphthalen-1-yl]-1,10-phenanthroline is [2H]c1nc2c(c([2H])c1[2H])c([2H])c([2H])c1c([2H])c([2H])c(-c3c([2H])c([2H])c(-c4c5ccccc5c(-c5ccc(-c6ncccn6)cc5)c5ccccc45)c4c([2H])c([2H])c([2H])c([2H])c34)nc12.

What is the InChIKey of 2,3,4,5,6,7,8-heptadeuterio-9-[2,3,5,6,7,8-hexadeuterio-4-[10-(4-pyrimidin-2-ylphenyl)anthracen-9-yl]naphthalen-1-yl]-1,10-phenanthroline?

The InChIKey is JLKNUUPQUMASDL-QVHIJMDISA-N. The full InChI is InChI=1S/C46H28N4/c1-2-11-34-33(10-1)35(41-25-22-31-19-18-30-9-7-26-47-44(30)45(31)50-41)23-24-40(34)43-38-14-5-3-12-36(38)42(37-13-4-6-15-39(37)43)29-16-20-32(21-17-29)46-48-27-8-28-49-46/h1-28H/i1D,2D,7D,9D,10D,11D,18D,19D,22D,23D,24D,25D,26D.

What are the key properties of 2,3,4,5,6,7,8-heptadeuterio-9-[2,3,5,6,7,8-hexadeuterio-4-[10-(4-pyrimidin-2-ylphenyl)anthracen-9-yl]naphthalen-1-yl]-1,10-phenanthroline?

2,3,4,5,6,7,8-heptadeuterio-9-[2,3,5,6,7,8-hexadeuterio-4-[10-(4-pyrimidin-2-ylphenyl)anthracen-9-yl]naphthalen-1-yl]-1,10-phenanthroline has a molecular weight of 649.84 g/mol, XLogP of 11.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,4,5,6,7,8-heptadeuterio-9-[2,3,5,6,7,8-hexadeuterio-4-[10-(4-pyrimidin-2-ylphenyl)anthracen-9-yl]naphthalen-1-yl]-1,10-phenanthroline is sourced from PubChem (CID 162506940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).