6,7-difluoro-2,3-bis(5-pyren-1-ylthiophen-2-yl)quinoxaline

C48H24F2N2S2 — CID 171905070

IUPAC6,7-difluoro-2,3-bis(5-pyren-1-ylthiophen-2-yl)quinoxaline
SMILESFc1cc2nc(-c3ccc(-c4ccc5ccc6cccc7ccc4c5c67)s3)c(-c3ccc(-c4ccc5ccc6cccc7ccc4c5c67)s3)nc2cc1F
InChIInChI=1S/C48H24F2N2S2/c49-35-23-37-38(24-36(35)50)52-48(42-22-20-40(54-42)32-16-12-30-10-8-26-4-2-6-28-14-18-34(32)46(30)44(26)28)47(51-37)41-21-19-39(53-41)31-15-11-29-9-7-25-3-1-5-27-13-17-33(31)45(29)43(25)27/h1-24H
InChIKeySUEIKSLSUBBKJM-UHFFFAOYSA-N
MW730.86 g/mol
LogP14.49
Rot. Bonds4

About 6,7-difluoro-2,3-bis(5-pyren-1-ylthiophen-2-yl)quinoxaline

6,7-difluoro-2,3-bis(5-pyren-1-ylthiophen-2-yl)quinoxaline (PubChem CID 171905070) has the molecular formula C48H24F2N2S2 and a molecular weight of 730.86 g/mol. Its IUPAC name is 6,7-difluoro-2,3-bis(5-pyren-1-ylthiophen-2-yl)quinoxaline.

Molecular Properties

Compound Name6,7-difluoro-2,3-bis(5-pyren-1-ylthiophen-2-yl)quinoxaline
PubChem CID171905070
Molecular FormulaC48H24F2N2S2
Molecular Weight730.86 g/mol
Exact Mass730.13
IUPAC Name6,7-difluoro-2,3-bis(5-pyren-1-ylthiophen-2-yl)quinoxaline
SMILESFc1cc2nc(-c3ccc(-c4ccc5ccc6cccc7ccc4c5c67)s3)c(-c3ccc(-c4ccc5ccc6cccc7ccc4c5c67)s3)nc2cc1F
InChIInChI=1S/C48H24F2N2S2/c49-35-23-37-38(24-36(35)50)52-48(42-22-20-40(54-42)32-16-12-30-10-8-26-4-2-6-28-14-18-34(32)46(30)44(26)28)47(51-37)41-21-19-39(53-41)31-15-11-29-9-7-25-3-1-5-27-13-17-33(31)45(29)43(25)27/h1-24H
InChIKeySUEIKSLSUBBKJM-UHFFFAOYSA-N
XLogP14.49
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.86
LogP ≤ 514.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3-Di-thiophen-2-yl-benzo[g]quinoxaline
CID 9950039
2-Phenyl-3-(3-thienyl)benzo[G]quinoxaline
CID 4139873
2-[4-[3,3,4,4,5,5-Hexafluoro-2-[2-methyl-5-(4-phenylquinolin-2-yl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-4-phenylquinoline
CID 11643489
14-(1,1,1-Trifluoro-2-methylpropan-2-yl)-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 168328608
2,3-Bis(thiophen-3-yl)quinoxaline
CID 13016724
6-thiophen-2-yl-2-[(E)-2-[4-[(E)-2-(6-thiophen-2-ylquinolin-2-yl)ethenyl]phenyl]ethenyl]quinoline
CID 58099178
5,8-Dithien-2-yl-2,3-diphenylquinoxaline
CID 58273761
Pyreno[4,5-b]thieno[3,4-e]pyrazine
CID 59301862
2,3-Bis[(4-fluorophenyl)sulfanylmethyl]benzo[g]quinoxaline
CID 10183054
6-Fluoro-2-[4-[12-[4-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]-6,11-diphenyltetracen-5-yl]phenyl]-1,3-benzothiazole
CID 57884536
2-[5-[7-Fluoro-3-(4-fluorophenyl)quinoxalin-2-yl]thiophen-2-yl]-3-(4-fluorophenyl)-6-methylquinoxaline
CID 58299264
6,7-Difluoro-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-2,3-bis(4-methylphenyl)-8-(5-methylthiophen-2-yl)quinoxaline
CID 58500491

Frequently Asked Questions

What is the IUPAC name of 6,7-difluoro-2,3-bis(5-pyren-1-ylthiophen-2-yl)quinoxaline?
The IUPAC name of 6,7-difluoro-2,3-bis(5-pyren-1-ylthiophen-2-yl)quinoxaline (CID 171905070) is 6,7-difluoro-2,3-bis(5-pyren-1-ylthiophen-2-yl)quinoxaline.
What is the SMILES notation for 6,7-difluoro-2,3-bis(5-pyren-1-ylthiophen-2-yl)quinoxaline?
The canonical SMILES for 6,7-difluoro-2,3-bis(5-pyren-1-ylthiophen-2-yl)quinoxaline is Fc1cc2nc(-c3ccc(-c4ccc5ccc6cccc7ccc4c5c67)s3)c(-c3ccc(-c4ccc5ccc6cccc7ccc4c5c67)s3)nc2cc1F.
What is the InChIKey of 6,7-difluoro-2,3-bis(5-pyren-1-ylthiophen-2-yl)quinoxaline?
The InChIKey is SUEIKSLSUBBKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H24F2N2S2/c49-35-23-37-38(24-36(35)50)52-48(42-22-20-40(54-42)32-16-12-30-10-8-26-4-2-6-28-14-18-34(32)46(30)44(26)28)47(51-37)41-21-19-39(53-41)31-15-11-29-9-7-25-3-1-5-27-13-17-33(31)45(29)43(25)27/h1-24H.
What are the key properties of 6,7-difluoro-2,3-bis(5-pyren-1-ylthiophen-2-yl)quinoxaline?
6,7-difluoro-2,3-bis(5-pyren-1-ylthiophen-2-yl)quinoxaline has a molecular weight of 730.86 g/mol, XLogP of 14.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-difluoro-2,3-bis(5-pyren-1-ylthiophen-2-yl)quinoxaline is sourced from PubChem (CID 171905070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).