2,3-bis(5-pyren-1-ylthiophen-2-yl)quinoxaline-6-carbonitrile

C49H25N3S2 — CID 171905071

IUPAC2,3-bis(5-pyren-1-ylthiophen-2-yl)quinoxaline-6-carbonitrile
SMILESN#Cc1ccc2nc(-c3ccc(-c4ccc5ccc6cccc7ccc4c5c67)s3)c(-c3ccc(-c4ccc5ccc6cccc7ccc4c5c67)s3)nc2c1
InChIInChI=1S/C49H25N3S2/c50-26-27-7-20-38-39(25-27)52-49(43-24-22-41(54-43)35-17-13-33-11-9-29-4-2-6-31-15-19-37(35)47(33)45(29)31)48(51-38)42-23-21-40(53-42)34-16-12-32-10-8-28-3-1-5-30-14-18-36(34)46(32)44(28)30/h1-25H
InChIKeyJXXWCOPHTWNPEU-UHFFFAOYSA-N
MW719.89 g/mol
LogP14.09
Rot. Bonds4

About 2,3-bis(5-pyren-1-ylthiophen-2-yl)quinoxaline-6-carbonitrile

2,3-bis(5-pyren-1-ylthiophen-2-yl)quinoxaline-6-carbonitrile (PubChem CID 171905071) has the molecular formula C49H25N3S2 and a molecular weight of 719.89 g/mol. Its IUPAC name is 2,3-bis(5-pyren-1-ylthiophen-2-yl)quinoxaline-6-carbonitrile.

Molecular Properties

Compound Name2,3-bis(5-pyren-1-ylthiophen-2-yl)quinoxaline-6-carbonitrile
PubChem CID171905071
Molecular FormulaC49H25N3S2
Molecular Weight719.89 g/mol
Exact Mass719.15
IUPAC Name2,3-bis(5-pyren-1-ylthiophen-2-yl)quinoxaline-6-carbonitrile
SMILESN#Cc1ccc2nc(-c3ccc(-c4ccc5ccc6cccc7ccc4c5c67)s3)c(-c3ccc(-c4ccc5ccc6cccc7ccc4c5c67)s3)nc2c1
InChIInChI=1S/C49H25N3S2/c50-26-27-7-20-38-39(25-27)52-49(43-24-22-41(54-43)35-17-13-33-11-9-29-4-2-6-31-15-19-37(35)47(33)45(29)31)48(51-38)42-23-21-40(53-42)34-16-12-32-10-8-28-3-1-5-30-14-18-36(34)46(32)44(28)30/h1-25H
InChIKeyJXXWCOPHTWNPEU-UHFFFAOYSA-N
XLogP14.09
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.89
LogP ≤ 514.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,3-bis(5-pyren-1-ylthiophen-2-yl)quinoxaline-6-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(5-pyren-1-ylthiophen-2-yl)quinoxaline-6-carbonitrile?
The IUPAC name of 2,3-bis(5-pyren-1-ylthiophen-2-yl)quinoxaline-6-carbonitrile (CID 171905071) is 2,3-bis(5-pyren-1-ylthiophen-2-yl)quinoxaline-6-carbonitrile.
What is the SMILES notation for 2,3-bis(5-pyren-1-ylthiophen-2-yl)quinoxaline-6-carbonitrile?
The canonical SMILES for 2,3-bis(5-pyren-1-ylthiophen-2-yl)quinoxaline-6-carbonitrile is N#Cc1ccc2nc(-c3ccc(-c4ccc5ccc6cccc7ccc4c5c67)s3)c(-c3ccc(-c4ccc5ccc6cccc7ccc4c5c67)s3)nc2c1.
What is the InChIKey of 2,3-bis(5-pyren-1-ylthiophen-2-yl)quinoxaline-6-carbonitrile?
The InChIKey is JXXWCOPHTWNPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H25N3S2/c50-26-27-7-20-38-39(25-27)52-49(43-24-22-41(54-43)35-17-13-33-11-9-29-4-2-6-31-15-19-37(35)47(33)45(29)31)48(51-38)42-23-21-40(53-42)34-16-12-32-10-8-28-3-1-5-30-14-18-36(34)46(32)44(28)30/h1-25H.
What are the key properties of 2,3-bis(5-pyren-1-ylthiophen-2-yl)quinoxaline-6-carbonitrile?
2,3-bis(5-pyren-1-ylthiophen-2-yl)quinoxaline-6-carbonitrile has a molecular weight of 719.89 g/mol, XLogP of 14.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(5-pyren-1-ylthiophen-2-yl)quinoxaline-6-carbonitrile is sourced from PubChem (CID 171905071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).