2-(3,6,8-trinaphthalen-1-ylpyren-1-yl)pyridine

C51H31N — CID 89347361

IUPAC2-(3,6,8-trinaphthalen-1-ylpyren-1-yl)pyridine
SMILESc1ccc(-c2cc(-c3cccc4ccccc34)c3ccc4c(-c5cccc6ccccc56)cc(-c5cccc6ccccc56)c5ccc2c3c54)nc1
InChIInChI=1S/C51H31N/c1-4-18-35-32(12-1)15-9-21-38(35)45-30-46(39-22-10-16-33-13-2-5-19-36(33)39)42-27-28-44-48(49-24-7-8-29-52-49)31-47(43-26-25-41(45)50(42)51(43)44)40-23-11-17-34-14-3-6-20-37(34)40/h1-31H
InChIKeyJDGKEPFRTGMSEV-UHFFFAOYSA-N
MW657.82 g/mol
LogP14.11
Rot. Bonds4

About 2-(3,6,8-trinaphthalen-1-ylpyren-1-yl)pyridine

2-(3,6,8-trinaphthalen-1-ylpyren-1-yl)pyridine (PubChem CID 89347361) has the molecular formula C51H31N and a molecular weight of 657.82 g/mol. Its IUPAC name is 2-(3,6,8-trinaphthalen-1-ylpyren-1-yl)pyridine.

Molecular Properties

Compound Name2-(3,6,8-trinaphthalen-1-ylpyren-1-yl)pyridine
PubChem CID89347361
Molecular FormulaC51H31N
Molecular Weight657.82 g/mol
Exact Mass657.25
IUPAC Name2-(3,6,8-trinaphthalen-1-ylpyren-1-yl)pyridine
SMILESc1ccc(-c2cc(-c3cccc4ccccc34)c3ccc4c(-c5cccc6ccccc56)cc(-c5cccc6ccccc56)c5ccc2c3c54)nc1
InChIInChI=1S/C51H31N/c1-4-18-35-32(12-1)15-9-21-38(35)45-30-46(39-22-10-16-33-13-2-5-19-36(33)39)42-27-28-44-48(49-24-7-8-29-52-49)31-47(43-26-25-41(45)50(42)51(43)44)40-23-11-17-34-14-3-6-20-37(34)40/h1-31H
InChIKeyJDGKEPFRTGMSEV-UHFFFAOYSA-N
XLogP14.11
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.82
LogP ≤ 514.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,6,8-trinaphthalen-1-ylpyren-1-yl)pyridine?
The IUPAC name of 2-(3,6,8-trinaphthalen-1-ylpyren-1-yl)pyridine (CID 89347361) is 2-(3,6,8-trinaphthalen-1-ylpyren-1-yl)pyridine.
What is the SMILES notation for 2-(3,6,8-trinaphthalen-1-ylpyren-1-yl)pyridine?
The canonical SMILES for 2-(3,6,8-trinaphthalen-1-ylpyren-1-yl)pyridine is c1ccc(-c2cc(-c3cccc4ccccc34)c3ccc4c(-c5cccc6ccccc56)cc(-c5cccc6ccccc56)c5ccc2c3c54)nc1.
What is the InChIKey of 2-(3,6,8-trinaphthalen-1-ylpyren-1-yl)pyridine?
The InChIKey is JDGKEPFRTGMSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N/c1-4-18-35-32(12-1)15-9-21-38(35)45-30-46(39-22-10-16-33-13-2-5-19-36(33)39)42-27-28-44-48(49-24-7-8-29-52-49)31-47(43-26-25-41(45)50(42)51(43)44)40-23-11-17-34-14-3-6-20-37(34)40/h1-31H.
What are the key properties of 2-(3,6,8-trinaphthalen-1-ylpyren-1-yl)pyridine?
2-(3,6,8-trinaphthalen-1-ylpyren-1-yl)pyridine has a molecular weight of 657.82 g/mol, XLogP of 14.11, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6,8-trinaphthalen-1-ylpyren-1-yl)pyridine is sourced from PubChem (CID 89347361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).