4-[2-(4,5-dipyridin-4-ylanthracen-9-yl)ethynyl]pyridine

C31H19N3 — CID 88536253

IUPAC4-[2-(4,5-dipyridin-4-ylanthracen-9-yl)ethynyl]pyridine
SMILESC(#Cc1c2cccc(-c3ccncc3)c2cc2c(-c3ccncc3)cccc12)c1ccncc1
InChIInChI=1S/C31H19N3/c1-3-25(23-11-17-33-18-12-23)30-21-31-26(24-13-19-34-20-14-24)4-2-6-28(31)29(27(30)5-1)8-7-22-9-15-32-16-10-22/h1-6,9-21H
InChIKeyMWMUNEMNSRGUIG-UHFFFAOYSA-N
MW433.51 g/mol
LogP6.91
Rot. Bonds2

About 4-[2-(4,5-dipyridin-4-ylanthracen-9-yl)ethynyl]pyridine

4-[2-(4,5-dipyridin-4-ylanthracen-9-yl)ethynyl]pyridine (PubChem CID 88536253) has the molecular formula C31H19N3 and a molecular weight of 433.51 g/mol. Its IUPAC name is 4-[2-(4,5-dipyridin-4-ylanthracen-9-yl)ethynyl]pyridine.

Molecular Properties

Compound Name4-[2-(4,5-dipyridin-4-ylanthracen-9-yl)ethynyl]pyridine
PubChem CID88536253
Molecular FormulaC31H19N3
Molecular Weight433.51 g/mol
Exact Mass433.16
IUPAC Name4-[2-(4,5-dipyridin-4-ylanthracen-9-yl)ethynyl]pyridine
SMILESC(#Cc1c2cccc(-c3ccncc3)c2cc2c(-c3ccncc3)cccc12)c1ccncc1
InChIInChI=1S/C31H19N3/c1-3-25(23-11-17-33-18-12-23)30-21-31-26(24-13-19-34-20-14-24)4-2-6-28(31)29(27(30)5-1)8-7-22-9-15-32-16-10-22/h1-6,9-21H
InChIKeyMWMUNEMNSRGUIG-UHFFFAOYSA-N
XLogP6.91
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.51
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(Naphthalen-2-yl)pyridine
CID 11845485
6-(4-Methylpyridin-3-yl)-2-naphthonitrile
CID 25034343
1-methyl-4-[(E)-2-naphthalen-1-ylethenyl]pyridin-1-ium
CID 5758582
3-(1,2-Dihydroacenaphthylen-3-yl)pyridine
CID 11586681
6-Pyridin-3-yl-2-naphthonitrile
CID 11601068
4-[6-(4-Fluorophenyl)-3,4-dihydronaphthalen-1-yl]pyridine
CID 25033735
3-(3-Benzylnaphthalen-2-yl)pyridine
CID 25130517
3-(5,6,7,8-Tetrahydronaphthalen-2-yl)pyridine
CID 25180303
4-[4-(4-Phenyl-3,6-dihydro-2H-pyridin-1-yl)-but-1-ynyl]-isoquinoline
CID 10830863
4-(1-Naphthylvinyl)pyridine hydrochloride, trans-
CID 6445245
4-(2-(1-Naphthalenyl)ethenyl)pyridine
CID 5475238
3-(1,2-Dihydroacenaphthylen-5-yl)pyridine
CID 23644953

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4,5-dipyridin-4-ylanthracen-9-yl)ethynyl]pyridine?
The IUPAC name of 4-[2-(4,5-dipyridin-4-ylanthracen-9-yl)ethynyl]pyridine (CID 88536253) is 4-[2-(4,5-dipyridin-4-ylanthracen-9-yl)ethynyl]pyridine.
What is the SMILES notation for 4-[2-(4,5-dipyridin-4-ylanthracen-9-yl)ethynyl]pyridine?
The canonical SMILES for 4-[2-(4,5-dipyridin-4-ylanthracen-9-yl)ethynyl]pyridine is C(#Cc1c2cccc(-c3ccncc3)c2cc2c(-c3ccncc3)cccc12)c1ccncc1.
What is the InChIKey of 4-[2-(4,5-dipyridin-4-ylanthracen-9-yl)ethynyl]pyridine?
The InChIKey is MWMUNEMNSRGUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19N3/c1-3-25(23-11-17-33-18-12-23)30-21-31-26(24-13-19-34-20-14-24)4-2-6-28(31)29(27(30)5-1)8-7-22-9-15-32-16-10-22/h1-6,9-21H.
What are the key properties of 4-[2-(4,5-dipyridin-4-ylanthracen-9-yl)ethynyl]pyridine?
4-[2-(4,5-dipyridin-4-ylanthracen-9-yl)ethynyl]pyridine has a molecular weight of 433.51 g/mol, XLogP of 6.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4,5-dipyridin-4-ylanthracen-9-yl)ethynyl]pyridine is sourced from PubChem (CID 88536253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).