3-[2-(10-phenylanthracen-9-yl)ethynyl]quinoline

C31H19N — CID 58730024

IUPAC3-[2-(10-phenylanthracen-9-yl)ethynyl]quinoline
SMILESC(#Cc1c2ccccc2c(-c2ccccc2)c2ccccc12)c1cnc2ccccc2c1
InChIInChI=1S/C31H19N/c1-2-10-23(11-3-1)31-28-15-7-5-13-25(28)27(26-14-6-8-16-29(26)31)19-18-22-20-24-12-4-9-17-30(24)32-21-22/h1-17,20-21H
InChIKeyDWANMNMFFDMOEA-UHFFFAOYSA-N
MW405.50 g/mol
LogP7.61
Rot. Bonds1

About 3-[2-(10-phenylanthracen-9-yl)ethynyl]quinoline

3-[2-(10-phenylanthracen-9-yl)ethynyl]quinoline (PubChem CID 58730024) has the molecular formula C31H19N and a molecular weight of 405.50 g/mol. Its IUPAC name is 3-[2-(10-phenylanthracen-9-yl)ethynyl]quinoline.

Molecular Properties

Compound Name3-[2-(10-phenylanthracen-9-yl)ethynyl]quinoline
PubChem CID58730024
Molecular FormulaC31H19N
Molecular Weight405.50 g/mol
Exact Mass405.15
IUPAC Name3-[2-(10-phenylanthracen-9-yl)ethynyl]quinoline
SMILESC(#Cc1c2ccccc2c(-c2ccccc2)c2ccccc12)c1cnc2ccccc2c1
InChIInChI=1S/C31H19N/c1-2-10-23(11-3-1)31-28-15-7-5-13-25(28)27(26-14-6-8-16-29(26)31)19-18-22-20-24-12-4-9-17-30(24)32-21-22/h1-17,20-21H
InChIKeyDWANMNMFFDMOEA-UHFFFAOYSA-N
XLogP7.61
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.50
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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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Frequently Asked Questions

What is the IUPAC name of 3-[2-(10-phenylanthracen-9-yl)ethynyl]quinoline?
The IUPAC name of 3-[2-(10-phenylanthracen-9-yl)ethynyl]quinoline (CID 58730024) is 3-[2-(10-phenylanthracen-9-yl)ethynyl]quinoline.
What is the SMILES notation for 3-[2-(10-phenylanthracen-9-yl)ethynyl]quinoline?
The canonical SMILES for 3-[2-(10-phenylanthracen-9-yl)ethynyl]quinoline is C(#Cc1c2ccccc2c(-c2ccccc2)c2ccccc12)c1cnc2ccccc2c1.
What is the InChIKey of 3-[2-(10-phenylanthracen-9-yl)ethynyl]quinoline?
The InChIKey is DWANMNMFFDMOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19N/c1-2-10-23(11-3-1)31-28-15-7-5-13-25(28)27(26-14-6-8-16-29(26)31)19-18-22-20-24-12-4-9-17-30(24)32-21-22/h1-17,20-21H.
What are the key properties of 3-[2-(10-phenylanthracen-9-yl)ethynyl]quinoline?
3-[2-(10-phenylanthracen-9-yl)ethynyl]quinoline has a molecular weight of 405.50 g/mol, XLogP of 7.61, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(10-phenylanthracen-9-yl)ethynyl]quinoline is sourced from PubChem (CID 58730024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).