6-(2-octyldodecoxy)-1-(2-octyldodecyl)-3,7-dithiophen-2-yl-1,5-naphthyridin-2-one

C56H90N2O2S2 — CID 167657938

IUPAC6-(2-octyldodecoxy)-1-(2-octyldodecyl)-3,7-dithiophen-2-yl-1,5-naphthyridin-2-one
SMILESCCCCCCCCCCC(CCCCCCCC)COc1nc2cc(-c3cccs3)c(=O)n(CC(CCCCCCCC)CCCCCCCCCC)c2cc1-c1cccs1
InChIInChI=1S/C56H90N2O2S2/c1-5-9-13-17-21-23-27-30-36-47(35-29-25-19-15-11-7-3)45-58-52-44-49(53-39-33-41-61-53)55(57-51(52)43-50(56(58)59)54-40-34-42-62-54)60-46-48(37-31-26-20-16-12-8-4)38-32-28-24-22-18-14-10-6-2/h33-34,39-44,47-48H,5-32,35-38,45-46H2,1-4H3
InChIKeyFAMPFQFIXHINQB-UHFFFAOYSA-N
MW887.48 g/mol
LogP19.03
Rot. Bonds39

About 6-(2-octyldodecoxy)-1-(2-octyldodecyl)-3,7-dithiophen-2-yl-1,5-naphthyridin-2-one

6-(2-octyldodecoxy)-1-(2-octyldodecyl)-3,7-dithiophen-2-yl-1,5-naphthyridin-2-one (PubChem CID 167657938) has the molecular formula C56H90N2O2S2 and a molecular weight of 887.48 g/mol. Its IUPAC name is 6-(2-octyldodecoxy)-1-(2-octyldodecyl)-3,7-dithiophen-2-yl-1,5-naphthyridin-2-one.

Molecular Properties

Compound Name6-(2-octyldodecoxy)-1-(2-octyldodecyl)-3,7-dithiophen-2-yl-1,5-naphthyridin-2-one
PubChem CID167657938
Molecular FormulaC56H90N2O2S2
Molecular Weight887.48 g/mol
Exact Mass886.64
IUPAC Name6-(2-octyldodecoxy)-1-(2-octyldodecyl)-3,7-dithiophen-2-yl-1,5-naphthyridin-2-one
SMILESCCCCCCCCCCC(CCCCCCCC)COc1nc2cc(-c3cccs3)c(=O)n(CC(CCCCCCCC)CCCCCCCCCC)c2cc1-c1cccs1
InChIInChI=1S/C56H90N2O2S2/c1-5-9-13-17-21-23-27-30-36-47(35-29-25-19-15-11-7-3)45-58-52-44-49(53-39-33-41-61-53)55(57-51(52)43-50(56(58)59)54-40-34-42-62-54)60-46-48(37-31-26-20-16-12-8-4)38-32-28-24-22-18-14-10-6-2/h33-34,39-44,47-48H,5-32,35-38,45-46H2,1-4H3
InChIKeyFAMPFQFIXHINQB-UHFFFAOYSA-N
XLogP19.03
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds39
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.48
LogP ≤ 519.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-(2-octyldodecoxy)-1-(2-octyldodecyl)-3,7-dithiophen-2-yl-1,5-naphthyridin-2-one with MolForge

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Launch Full Analysis

Related Compounds

1,5-didodecyl-3,7-dithiophen-2-yl-1,5-naphthyridine-2,6-dione
CID 167583520
2,5-bis(2-hexyldecyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
CID 58420908
5-(2-hexyldecyl)-1,3-dithiophen-2-ylthieno[3,4-c]pyrrole-4,6-dione
CID 142734903
CID 160624497
CID 160624497
2,5-bis(2-decyltetradecyl)-1,4-bis(2-thiophen-2-yl-1,3-thiazol-5-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 58420910
2,9-bis(2-butyloctyl)-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaene-3,10-dione
CID 102220061
7-(2-decyltetradecyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 102167313
1,5-bis(2-hexyldecyl)-6-hydroxy-3,7-dithiophen-2-yl-6H-pyrrolo[2,3-f]indol-2-one
CID 170137405
3,8-dibromo-6-(2-octyldodecoxy)phenanthridine
CID 132536073
4-(5-bromothiophen-2-yl)-5-(2-hexyldecyl)-2-(2-hexylnonyl)-1-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 123572038
9-(2-decyltetradecyl)carbazole
CID 86094421
5-[2,5-bis(2-octyldodecoxy)-4-thieno[3,2-b]thiophen-5-ylphenyl]thieno[3,2-b]thiophene
CID 142735268

Frequently Asked Questions

What is the IUPAC name of 6-(2-octyldodecoxy)-1-(2-octyldodecyl)-3,7-dithiophen-2-yl-1,5-naphthyridin-2-one?
The IUPAC name of 6-(2-octyldodecoxy)-1-(2-octyldodecyl)-3,7-dithiophen-2-yl-1,5-naphthyridin-2-one (CID 167657938) is 6-(2-octyldodecoxy)-1-(2-octyldodecyl)-3,7-dithiophen-2-yl-1,5-naphthyridin-2-one.
What is the SMILES notation for 6-(2-octyldodecoxy)-1-(2-octyldodecyl)-3,7-dithiophen-2-yl-1,5-naphthyridin-2-one?
The canonical SMILES for 6-(2-octyldodecoxy)-1-(2-octyldodecyl)-3,7-dithiophen-2-yl-1,5-naphthyridin-2-one is CCCCCCCCCCC(CCCCCCCC)COc1nc2cc(-c3cccs3)c(=O)n(CC(CCCCCCCC)CCCCCCCCCC)c2cc1-c1cccs1.
What is the InChIKey of 6-(2-octyldodecoxy)-1-(2-octyldodecyl)-3,7-dithiophen-2-yl-1,5-naphthyridin-2-one?
The InChIKey is FAMPFQFIXHINQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H90N2O2S2/c1-5-9-13-17-21-23-27-30-36-47(35-29-25-19-15-11-7-3)45-58-52-44-49(53-39-33-41-61-53)55(57-51(52)43-50(56(58)59)54-40-34-42-62-54)60-46-48(37-31-26-20-16-12-8-4)38-32-28-24-22-18-14-10-6-2/h33-34,39-44,47-48H,5-32,35-38,45-46H2,1-4H3.
What are the key properties of 6-(2-octyldodecoxy)-1-(2-octyldodecyl)-3,7-dithiophen-2-yl-1,5-naphthyridin-2-one?
6-(2-octyldodecoxy)-1-(2-octyldodecyl)-3,7-dithiophen-2-yl-1,5-naphthyridin-2-one has a molecular weight of 887.48 g/mol, XLogP of 19.03, 39 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-octyldodecoxy)-1-(2-octyldodecyl)-3,7-dithiophen-2-yl-1,5-naphthyridin-2-one is sourced from PubChem (CID 167657938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).