4-[3-pyridin-4-yl-5-(4-triphenylen-2-ylnaphthalen-1-yl)phenyl]pyridine

C44H28N2 — CID 118583054

IUPAC4-[3-pyridin-4-yl-5-(4-triphenylen-2-ylnaphthalen-1-yl)phenyl]pyridine
SMILESc1ccc2c(-c3ccc4c5ccccc5c5ccccc5c4c3)ccc(-c3cc(-c4ccncc4)cc(-c4ccncc4)c3)c2c1
InChIInChI=1S/C44H28N2/c1-2-8-38-36(34-26-32(29-17-21-45-22-18-29)25-33(27-34)30-19-23-46-24-20-30)16-15-35(37(38)7-1)31-13-14-43-41-11-4-3-9-39(41)40-10-5-6-12-42(40)44(43)28-31/h1-28H
InChIKeyTYWXGMYLDANFSQ-UHFFFAOYSA-N
MW584.72 g/mol
LogP11.76
Rot. Bonds4

About 4-[3-pyridin-4-yl-5-(4-triphenylen-2-ylnaphthalen-1-yl)phenyl]pyridine

4-[3-pyridin-4-yl-5-(4-triphenylen-2-ylnaphthalen-1-yl)phenyl]pyridine (PubChem CID 118583054) has the molecular formula C44H28N2 and a molecular weight of 584.72 g/mol. Its IUPAC name is 4-[3-pyridin-4-yl-5-(4-triphenylen-2-ylnaphthalen-1-yl)phenyl]pyridine.

Molecular Properties

Compound Name4-[3-pyridin-4-yl-5-(4-triphenylen-2-ylnaphthalen-1-yl)phenyl]pyridine
PubChem CID118583054
Molecular FormulaC44H28N2
Molecular Weight584.72 g/mol
Exact Mass584.23
IUPAC Name4-[3-pyridin-4-yl-5-(4-triphenylen-2-ylnaphthalen-1-yl)phenyl]pyridine
SMILESc1ccc2c(-c3ccc4c5ccccc5c5ccccc5c4c3)ccc(-c3cc(-c4ccncc4)cc(-c4ccncc4)c3)c2c1
InChIInChI=1S/C44H28N2/c1-2-8-38-36(34-26-32(29-17-21-45-22-18-29)25-33(27-34)30-19-23-46-24-20-30)16-15-35(37(38)7-1)31-13-14-43-41-11-4-3-9-39(41)40-10-5-6-12-42(40)44(43)28-31/h1-28H
InChIKeyTYWXGMYLDANFSQ-UHFFFAOYSA-N
XLogP11.76
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.72
LogP ≤ 511.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-[3-pyridin-4-yl-5-(4-triphenylen-2-ylnaphthalen-1-yl)phenyl]pyridine?
The IUPAC name of 4-[3-pyridin-4-yl-5-(4-triphenylen-2-ylnaphthalen-1-yl)phenyl]pyridine (CID 118583054) is 4-[3-pyridin-4-yl-5-(4-triphenylen-2-ylnaphthalen-1-yl)phenyl]pyridine.
What is the SMILES notation for 4-[3-pyridin-4-yl-5-(4-triphenylen-2-ylnaphthalen-1-yl)phenyl]pyridine?
The canonical SMILES for 4-[3-pyridin-4-yl-5-(4-triphenylen-2-ylnaphthalen-1-yl)phenyl]pyridine is c1ccc2c(-c3ccc4c5ccccc5c5ccccc5c4c3)ccc(-c3cc(-c4ccncc4)cc(-c4ccncc4)c3)c2c1.
What is the InChIKey of 4-[3-pyridin-4-yl-5-(4-triphenylen-2-ylnaphthalen-1-yl)phenyl]pyridine?
The InChIKey is TYWXGMYLDANFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N2/c1-2-8-38-36(34-26-32(29-17-21-45-22-18-29)25-33(27-34)30-19-23-46-24-20-30)16-15-35(37(38)7-1)31-13-14-43-41-11-4-3-9-39(41)40-10-5-6-12-42(40)44(43)28-31/h1-28H.
What are the key properties of 4-[3-pyridin-4-yl-5-(4-triphenylen-2-ylnaphthalen-1-yl)phenyl]pyridine?
4-[3-pyridin-4-yl-5-(4-triphenylen-2-ylnaphthalen-1-yl)phenyl]pyridine has a molecular weight of 584.72 g/mol, XLogP of 11.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-pyridin-4-yl-5-(4-triphenylen-2-ylnaphthalen-1-yl)phenyl]pyridine is sourced from PubChem (CID 118583054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).