2-[5-[10-(4-ethylphenyl)anthracen-9-yl]naphthalen-1-yl]-5-pyridin-4-ylpyridine

C42H30N2 — CID 88551946

IUPAC2-[5-[10-(4-ethylphenyl)anthracen-9-yl]naphthalen-1-yl]-5-pyridin-4-ylpyridine
SMILESCCc1ccc(-c2c3ccccc3c(-c3cccc4c(-c5ccc(-c6ccncc6)cn5)cccc34)c3ccccc23)cc1
InChIInChI=1S/C42H30N2/c1-2-28-17-19-30(20-18-28)41-36-9-3-5-11-38(36)42(39-12-6-4-10-37(39)41)35-16-8-13-32-33(35)14-7-15-34(32)40-22-21-31(27-44-40)29-23-25-43-26-24-29/h3-27H,2H2,1H3
InChIKeyAJEDEKNISYAEOG-UHFFFAOYSA-N
MW562.72 g/mol
LogP11.17
Rot. Bonds5

About 2-[5-[10-(4-ethylphenyl)anthracen-9-yl]naphthalen-1-yl]-5-pyridin-4-ylpyridine

2-[5-[10-(4-ethylphenyl)anthracen-9-yl]naphthalen-1-yl]-5-pyridin-4-ylpyridine (PubChem CID 88551946) has the molecular formula C42H30N2 and a molecular weight of 562.72 g/mol. Its IUPAC name is 2-[5-[10-(4-ethylphenyl)anthracen-9-yl]naphthalen-1-yl]-5-pyridin-4-ylpyridine.

Molecular Properties

Compound Name2-[5-[10-(4-ethylphenyl)anthracen-9-yl]naphthalen-1-yl]-5-pyridin-4-ylpyridine
PubChem CID88551946
Molecular FormulaC42H30N2
Molecular Weight562.72 g/mol
Exact Mass562.24
IUPAC Name2-[5-[10-(4-ethylphenyl)anthracen-9-yl]naphthalen-1-yl]-5-pyridin-4-ylpyridine
SMILESCCc1ccc(-c2c3ccccc3c(-c3cccc4c(-c5ccc(-c6ccncc6)cn5)cccc34)c3ccccc23)cc1
InChIInChI=1S/C42H30N2/c1-2-28-17-19-30(20-18-28)41-36-9-3-5-11-38(36)42(39-12-6-4-10-37(39)41)35-16-8-13-32-33(35)14-7-15-34(32)40-22-21-31(27-44-40)29-23-25-43-26-24-29/h3-27H,2H2,1H3
InChIKeyAJEDEKNISYAEOG-UHFFFAOYSA-N
XLogP11.17
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.72
LogP ≤ 511.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[10-(4-ethylphenyl)anthracen-9-yl]naphthalen-1-yl]-5-pyridin-4-ylpyridine?
The IUPAC name of 2-[5-[10-(4-ethylphenyl)anthracen-9-yl]naphthalen-1-yl]-5-pyridin-4-ylpyridine (CID 88551946) is 2-[5-[10-(4-ethylphenyl)anthracen-9-yl]naphthalen-1-yl]-5-pyridin-4-ylpyridine.
What is the SMILES notation for 2-[5-[10-(4-ethylphenyl)anthracen-9-yl]naphthalen-1-yl]-5-pyridin-4-ylpyridine?
The canonical SMILES for 2-[5-[10-(4-ethylphenyl)anthracen-9-yl]naphthalen-1-yl]-5-pyridin-4-ylpyridine is CCc1ccc(-c2c3ccccc3c(-c3cccc4c(-c5ccc(-c6ccncc6)cn5)cccc34)c3ccccc23)cc1.
What is the InChIKey of 2-[5-[10-(4-ethylphenyl)anthracen-9-yl]naphthalen-1-yl]-5-pyridin-4-ylpyridine?
The InChIKey is AJEDEKNISYAEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30N2/c1-2-28-17-19-30(20-18-28)41-36-9-3-5-11-38(36)42(39-12-6-4-10-37(39)41)35-16-8-13-32-33(35)14-7-15-34(32)40-22-21-31(27-44-40)29-23-25-43-26-24-29/h3-27H,2H2,1H3.
What are the key properties of 2-[5-[10-(4-ethylphenyl)anthracen-9-yl]naphthalen-1-yl]-5-pyridin-4-ylpyridine?
2-[5-[10-(4-ethylphenyl)anthracen-9-yl]naphthalen-1-yl]-5-pyridin-4-ylpyridine has a molecular weight of 562.72 g/mol, XLogP of 11.17, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[10-(4-ethylphenyl)anthracen-9-yl]naphthalen-1-yl]-5-pyridin-4-ylpyridine is sourced from PubChem (CID 88551946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).