2,3-bis(3-hexoxyphenyl)-5-thiophen-2-yl-6,7-dihydroquinoxaline

C36H42N2O2S — CID 141377390

IUPAC2,3-bis(3-hexoxyphenyl)-5-thiophen-2-yl-6,7-dihydroquinoxaline
SMILESCCCCCCOc1cccc(-c2nc3c(nc2-c2cccc(OCCCCCC)c2)=C(c2cccs2)CCC=3)c1
InChIInChI=1S/C36H42N2O2S/c1-3-5-7-9-22-39-29-17-11-15-27(25-29)34-35(28-16-12-18-30(26-28)40-23-10-8-6-4-2)38-36-31(33-21-14-24-41-33)19-13-20-32(36)37-34/h11-12,14-18,20-21,24-26H,3-10,13,19,22-23H2,1-2H3
InChIKeyLPJDGKGYXAYERJ-UHFFFAOYSA-N
MW566.81 g/mol
LogP8.56
Rot. Bonds15

About 2,3-bis(3-hexoxyphenyl)-5-thiophen-2-yl-6,7-dihydroquinoxaline

2,3-bis(3-hexoxyphenyl)-5-thiophen-2-yl-6,7-dihydroquinoxaline (PubChem CID 141377390) has the molecular formula C36H42N2O2S and a molecular weight of 566.81 g/mol. Its IUPAC name is 2,3-bis(3-hexoxyphenyl)-5-thiophen-2-yl-6,7-dihydroquinoxaline.

Molecular Properties

Compound Name2,3-bis(3-hexoxyphenyl)-5-thiophen-2-yl-6,7-dihydroquinoxaline
PubChem CID141377390
Molecular FormulaC36H42N2O2S
Molecular Weight566.81 g/mol
Exact Mass566.30
IUPAC Name2,3-bis(3-hexoxyphenyl)-5-thiophen-2-yl-6,7-dihydroquinoxaline
SMILESCCCCCCOc1cccc(-c2nc3c(nc2-c2cccc(OCCCCCC)c2)=C(c2cccs2)CCC=3)c1
InChIInChI=1S/C36H42N2O2S/c1-3-5-7-9-22-39-29-17-11-15-27(25-29)34-35(28-16-12-18-30(26-28)40-23-10-8-6-4-2)38-36-31(33-21-14-24-41-33)19-13-20-32(36)37-34/h11-12,14-18,20-21,24-26H,3-10,13,19,22-23H2,1-2H3
InChIKeyLPJDGKGYXAYERJ-UHFFFAOYSA-N
XLogP8.56
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.81
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5,7-dibromo-2,3-bis(3-octoxyphenyl)thieno[3,4-b]pyrazine
CID 142727421
6,7-dichloro-5-[5-(7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2,3-bis(3-octoxyphenyl)-8-thiophen-2-ylquinoxaline
CID 122204517
1,3-dihexadecoxybenzene
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2-(2,6-dioctoxyphenyl)thiophene
CID 129070444
1-oxido-4-(3-undecoxyphenyl)pyridin-1-ium
CID 156692937
4-(3-butoxyphenyl)-5-(methylamino)-2-thiophen-2-ylfuran-3-ol
CID 54458578
3,5-bis(3-decoxyphenyl)dithiol-1-ium
CID 71333140
4-(3-octadecoxyphenyl)phenol
CID 91091323
2-octoxythiophene
CID 66725658
2-hexoxythiophene
CID 14473225
(3-hexoxyphenyl)boronic acid
CID 43145336
2-(2,5-dibutoxyphenyl)thiophene
CID 3633099

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(3-hexoxyphenyl)-5-thiophen-2-yl-6,7-dihydroquinoxaline?
The IUPAC name of 2,3-bis(3-hexoxyphenyl)-5-thiophen-2-yl-6,7-dihydroquinoxaline (CID 141377390) is 2,3-bis(3-hexoxyphenyl)-5-thiophen-2-yl-6,7-dihydroquinoxaline.
What is the SMILES notation for 2,3-bis(3-hexoxyphenyl)-5-thiophen-2-yl-6,7-dihydroquinoxaline?
The canonical SMILES for 2,3-bis(3-hexoxyphenyl)-5-thiophen-2-yl-6,7-dihydroquinoxaline is CCCCCCOc1cccc(-c2nc3c(nc2-c2cccc(OCCCCCC)c2)=C(c2cccs2)CCC=3)c1.
What is the InChIKey of 2,3-bis(3-hexoxyphenyl)-5-thiophen-2-yl-6,7-dihydroquinoxaline?
The InChIKey is LPJDGKGYXAYERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N2O2S/c1-3-5-7-9-22-39-29-17-11-15-27(25-29)34-35(28-16-12-18-30(26-28)40-23-10-8-6-4-2)38-36-31(33-21-14-24-41-33)19-13-20-32(36)37-34/h11-12,14-18,20-21,24-26H,3-10,13,19,22-23H2,1-2H3.
What are the key properties of 2,3-bis(3-hexoxyphenyl)-5-thiophen-2-yl-6,7-dihydroquinoxaline?
2,3-bis(3-hexoxyphenyl)-5-thiophen-2-yl-6,7-dihydroquinoxaline has a molecular weight of 566.81 g/mol, XLogP of 8.56, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(3-hexoxyphenyl)-5-thiophen-2-yl-6,7-dihydroquinoxaline is sourced from PubChem (CID 141377390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).