2,3-bis(3,4-dioctoxyphenyl)quinoxaline-6,7-diamine

C52H80N4O4 — CID 102597963

IUPAC2,3-bis(3,4-dioctoxyphenyl)quinoxaline-6,7-diamine
SMILESCCCCCCCCOc1ccc(-c2nc3cc(N)c(N)cc3nc2-c2ccc(OCCCCCCCC)c(OCCCCCCCC)c2)cc1OCCCCCCCC
InChIInChI=1S/C52H80N4O4/c1-5-9-13-17-21-25-33-57-47-31-29-41(37-49(47)59-35-27-23-19-15-11-7-3)51-52(56-46-40-44(54)43(53)39-45(46)55-51)42-30-32-48(58-34-26-22-18-14-10-6-2)50(38-42)60-36-28-24-20-16-12-8-4/h29-32,37-40H,5-28,33-36,53-54H2,1-4H3
InChIKeyOATDJWLCVKFOPC-UHFFFAOYSA-N
MW825.24 g/mol
LogP15.09
Rot. Bonds34

About 2,3-bis(3,4-dioctoxyphenyl)quinoxaline-6,7-diamine

2,3-bis(3,4-dioctoxyphenyl)quinoxaline-6,7-diamine (PubChem CID 102597963) has the molecular formula C52H80N4O4 and a molecular weight of 825.24 g/mol. Its IUPAC name is 2,3-bis(3,4-dioctoxyphenyl)quinoxaline-6,7-diamine.

Molecular Properties

Compound Name2,3-bis(3,4-dioctoxyphenyl)quinoxaline-6,7-diamine
PubChem CID102597963
Molecular FormulaC52H80N4O4
Molecular Weight825.24 g/mol
Exact Mass824.62
IUPAC Name2,3-bis(3,4-dioctoxyphenyl)quinoxaline-6,7-diamine
SMILESCCCCCCCCOc1ccc(-c2nc3cc(N)c(N)cc3nc2-c2ccc(OCCCCCCCC)c(OCCCCCCCC)c2)cc1OCCCCCCCC
InChIInChI=1S/C52H80N4O4/c1-5-9-13-17-21-25-33-57-47-31-29-41(37-49(47)59-35-27-23-19-15-11-7-3)51-52(56-46-40-44(54)43(53)39-45(46)55-51)42-30-32-48(58-34-26-22-18-14-10-6-2)50(38-42)60-36-28-24-20-16-12-8-4/h29-32,37-40H,5-28,33-36,53-54H2,1-4H3
InChIKeyOATDJWLCVKFOPC-UHFFFAOYSA-N
XLogP15.09
TPSA114.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds34
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.24
LogP ≤ 515.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[2,3-bis(3,4-dioctoxyphenyl)quinoxalin-6-yl]-5-[5-[2,3-bis(3,4-dioctoxyphenyl)quinoxalin-6-yl]-1,3,4-oxadiazol-2-yl]-1,3,4-oxadiazole
CID 132849584
4-(3,4-dihexoxyphenyl)-1,2-dihexoxybenzene
CID 14937397
4-(3,4-dipentoxyphenyl)-1,2-dipentoxybenzene
CID 11409401
2-[2,3-bis(3,4-didodecoxyphenyl)quinoxalin-6-yl]-5-[3-[5-[2,3-bis(3,4-didodecoxyphenyl)quinoxalin-6-yl]-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 132849583
4,5-dioctoxybenzene-1,2-diamine;dihydrochloride
CID 71614381
3,6-bis(3,4-dipentoxyphenyl)-1,2,4,5-tetrazine
CID 102109061
2-(3,4-dipentoxyphenyl)-3,6,7,10,11-pentahexoxytriphenylene
CID 132990482
4-[4-amino-3-(2-hexoxyethoxy)phenyl]-2-(2-hexoxyethoxy)aniline
CID 139768534
4-(3,4-dipropoxyphenyl)aniline
CID 61026286
1,2,4,5-tetrakis-decoxybenzene
CID 10556791
11-decoxy-2,3,6,7,12-pentahexoxyphenanthro[9,10-b]quinoxaline
CID 101484638
2,6-bis(3,4-didodecoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole
CID 102198249

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(3,4-dioctoxyphenyl)quinoxaline-6,7-diamine?
The IUPAC name of 2,3-bis(3,4-dioctoxyphenyl)quinoxaline-6,7-diamine (CID 102597963) is 2,3-bis(3,4-dioctoxyphenyl)quinoxaline-6,7-diamine.
What is the SMILES notation for 2,3-bis(3,4-dioctoxyphenyl)quinoxaline-6,7-diamine?
The canonical SMILES for 2,3-bis(3,4-dioctoxyphenyl)quinoxaline-6,7-diamine is CCCCCCCCOc1ccc(-c2nc3cc(N)c(N)cc3nc2-c2ccc(OCCCCCCCC)c(OCCCCCCCC)c2)cc1OCCCCCCCC.
What is the InChIKey of 2,3-bis(3,4-dioctoxyphenyl)quinoxaline-6,7-diamine?
The InChIKey is OATDJWLCVKFOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H80N4O4/c1-5-9-13-17-21-25-33-57-47-31-29-41(37-49(47)59-35-27-23-19-15-11-7-3)51-52(56-46-40-44(54)43(53)39-45(46)55-51)42-30-32-48(58-34-26-22-18-14-10-6-2)50(38-42)60-36-28-24-20-16-12-8-4/h29-32,37-40H,5-28,33-36,53-54H2,1-4H3.
What are the key properties of 2,3-bis(3,4-dioctoxyphenyl)quinoxaline-6,7-diamine?
2,3-bis(3,4-dioctoxyphenyl)quinoxaline-6,7-diamine has a molecular weight of 825.24 g/mol, XLogP of 15.09, 34 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(3,4-dioctoxyphenyl)quinoxaline-6,7-diamine is sourced from PubChem (CID 102597963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).