2-[4-anthracen-9-yl-3,5-dideuterio-6-(3,4,5-trideuterio-2-pyridinyl)-2-pyridinyl]-3,4,5,6-tetradeuteriopyridine

C29H19N3 — CID 172553681

IUPAC2-[4-anthracen-9-yl-3,5-dideuterio-6-(3,4,5-trideuterio-2-pyridinyl)-2-pyridinyl]-3,4,5,6-tetradeuteriopyridine
SMILES[2H]c1cnc(-c2nc(-c3nc([2H])c([2H])c([2H])c3[2H])c([2H])c(-c3c4ccccc4cc4ccccc34)c2[2H])c([2H])c1[2H]
InChIInChI=1S/C29H19N3/c1-3-11-23-20(9-1)17-21-10-2-4-12-24(21)29(23)22-18-27(25-13-5-7-15-30-25)32-28(19-22)26-14-6-8-16-31-26/h1-19H/i5D,6D,7D,8D,13D,14D,15D,18D,19D
InChIKeySBJMNAHBRGPXQA-QRCVSNHQSA-N
MW418.55 g/mol
LogP7.18
Rot. Bonds3

About 2-[4-anthracen-9-yl-3,5-dideuterio-6-(3,4,5-trideuterio-2-pyridinyl)-2-pyridinyl]-3,4,5,6-tetradeuteriopyridine

2-[4-anthracen-9-yl-3,5-dideuterio-6-(3,4,5-trideuterio-2-pyridinyl)-2-pyridinyl]-3,4,5,6-tetradeuteriopyridine (PubChem CID 172553681) has the molecular formula C29H19N3 and a molecular weight of 418.55 g/mol. Its IUPAC name is 2-[4-anthracen-9-yl-3,5-dideuterio-6-(3,4,5-trideuterio-2-pyridinyl)-2-pyridinyl]-3,4,5,6-tetradeuteriopyridine.

Molecular Properties

Compound Name2-[4-anthracen-9-yl-3,5-dideuterio-6-(3,4,5-trideuterio-2-pyridinyl)-2-pyridinyl]-3,4,5,6-tetradeuteriopyridine
PubChem CID172553681
Molecular FormulaC29H19N3
Molecular Weight418.55 g/mol
Exact Mass418.21
IUPAC Name2-[4-anthracen-9-yl-3,5-dideuterio-6-(3,4,5-trideuterio-2-pyridinyl)-2-pyridinyl]-3,4,5,6-tetradeuteriopyridine
SMILES[2H]c1cnc(-c2nc(-c3nc([2H])c([2H])c([2H])c3[2H])c([2H])c(-c3c4ccccc4cc4ccccc34)c2[2H])c([2H])c1[2H]
InChIInChI=1S/C29H19N3/c1-3-11-23-20(9-1)17-21-10-2-4-12-24(21)29(23)22-18-27(25-13-5-7-15-30-25)32-28(19-22)26-14-6-8-16-31-26/h1-19H/i5D,6D,7D,8D,13D,14D,15D,18D,19D
InChIKeySBJMNAHBRGPXQA-QRCVSNHQSA-N
XLogP7.18
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.55
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4-anthracen-9-yl-3,5-dideuterio-6-(3,4,5-trideuterio-2-pyridinyl)-2-pyridinyl]-3,4,5,6-tetradeuteriopyridine with MolForge

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Related Compounds

2-(4-anthracen-9-ylphenyl)-4,6-dipyridin-2-yl-1,3,5-triazine
CID 102088203
2-anthracen-9-yl-9-pyridin-2-yl-1,10-phenanthroline
CID 171732364
12-(1,3,4,5,6,7,8,9,10-nonadeuteriopyren-2-yl)benzo[a]anthracene
CID 177071935
3,4,5-trideuterio-2-(2,3,4,5-tetradeuteriophenyl)pyridine
CID 140711713
7-[3-(3-benzo[a]anthracen-7-yl-2,4,5,6-tetradeuteriophenyl)-2,4,5,6-tetradeuteriophenyl]benzo[a]anthracene
CID 170668026
3-anthracen-9-ylquinoline
CID 170654314
7-[4-anthracen-9-yl-6-(4-chloroquinolin-7-yl)-2-pyridinyl]-4-chloroquinoline
CID 154599073
2,4,6-tri(anthracen-9-yl)-1,3,5-triazine
CID 59336460
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
1,2,3,4,5,6,7,8,9-nonadeuterio-10-phenanthren-3-ylanthracene
CID 155650649
9-[4-(4-anthracen-9-ylphenyl)phenyl]-10-bromoanthracene
CID 58321112
1,2,3,4-tetradeuterioanthracene
CID 141245639

Frequently Asked Questions

What is the IUPAC name of 2-[4-anthracen-9-yl-3,5-dideuterio-6-(3,4,5-trideuterio-2-pyridinyl)-2-pyridinyl]-3,4,5,6-tetradeuteriopyridine?
The IUPAC name of 2-[4-anthracen-9-yl-3,5-dideuterio-6-(3,4,5-trideuterio-2-pyridinyl)-2-pyridinyl]-3,4,5,6-tetradeuteriopyridine (CID 172553681) is 2-[4-anthracen-9-yl-3,5-dideuterio-6-(3,4,5-trideuterio-2-pyridinyl)-2-pyridinyl]-3,4,5,6-tetradeuteriopyridine.
What is the SMILES notation for 2-[4-anthracen-9-yl-3,5-dideuterio-6-(3,4,5-trideuterio-2-pyridinyl)-2-pyridinyl]-3,4,5,6-tetradeuteriopyridine?
The canonical SMILES for 2-[4-anthracen-9-yl-3,5-dideuterio-6-(3,4,5-trideuterio-2-pyridinyl)-2-pyridinyl]-3,4,5,6-tetradeuteriopyridine is [2H]c1cnc(-c2nc(-c3nc([2H])c([2H])c([2H])c3[2H])c([2H])c(-c3c4ccccc4cc4ccccc34)c2[2H])c([2H])c1[2H].
What is the InChIKey of 2-[4-anthracen-9-yl-3,5-dideuterio-6-(3,4,5-trideuterio-2-pyridinyl)-2-pyridinyl]-3,4,5,6-tetradeuteriopyridine?
The InChIKey is SBJMNAHBRGPXQA-QRCVSNHQSA-N. The full InChI is InChI=1S/C29H19N3/c1-3-11-23-20(9-1)17-21-10-2-4-12-24(21)29(23)22-18-27(25-13-5-7-15-30-25)32-28(19-22)26-14-6-8-16-31-26/h1-19H/i5D,6D,7D,8D,13D,14D,15D,18D,19D.
What are the key properties of 2-[4-anthracen-9-yl-3,5-dideuterio-6-(3,4,5-trideuterio-2-pyridinyl)-2-pyridinyl]-3,4,5,6-tetradeuteriopyridine?
2-[4-anthracen-9-yl-3,5-dideuterio-6-(3,4,5-trideuterio-2-pyridinyl)-2-pyridinyl]-3,4,5,6-tetradeuteriopyridine has a molecular weight of 418.55 g/mol, XLogP of 7.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-anthracen-9-yl-3,5-dideuterio-6-(3,4,5-trideuterio-2-pyridinyl)-2-pyridinyl]-3,4,5,6-tetradeuteriopyridine is sourced from PubChem (CID 172553681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).