4-(4-octoxyphenyl)-3,9-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene

C22H25NOS2 — CID 176896715

IUPAC4-(4-octoxyphenyl)-3,9-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene
SMILESCCCCCCCCOc1ccc(-c2cc3[nH]c4sccc4c3s2)cc1
InChIInChI=1S/C22H25NOS2/c1-2-3-4-5-6-7-13-24-17-10-8-16(9-11-17)20-15-19-21(26-20)18-12-14-25-22(18)23-19/h8-12,14-15,23H,2-7,13H2,1H3
InChIKeyKNFXMPRHAODPHC-UHFFFAOYSA-N
MW383.58 g/mol
LogP7.85
Rot. Bonds9

About 4-(4-octoxyphenyl)-3,9-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene

4-(4-octoxyphenyl)-3,9-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene (PubChem CID 176896715) has the molecular formula C22H25NOS2 and a molecular weight of 383.58 g/mol. Its IUPAC name is 4-(4-octoxyphenyl)-3,9-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene.

Molecular Properties

Compound Name4-(4-octoxyphenyl)-3,9-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene
PubChem CID176896715
Molecular FormulaC22H25NOS2
Molecular Weight383.58 g/mol
Exact Mass383.14
IUPAC Name4-(4-octoxyphenyl)-3,9-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene
SMILESCCCCCCCCOc1ccc(-c2cc3[nH]c4sccc4c3s2)cc1
InChIInChI=1S/C22H25NOS2/c1-2-3-4-5-6-7-13-24-17-10-8-16(9-11-17)20-15-19-21(26-20)18-12-14-25-22(18)23-19/h8-12,14-15,23H,2-7,13H2,1H3
InChIKeyKNFXMPRHAODPHC-UHFFFAOYSA-N
XLogP7.85
TPSA25.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.58
LogP ≤ 57.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-octoxyphenyl)-5-[5-(4-octoxyphenyl)thiophen-2-yl]thiophene
CID 59027319
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
2-butoxy-5-[4-(4-dodecoxyphenyl)phenyl]thiophene
CID 10863935
1,4-dipentoxybenzene
CID 18314717
3-(4-octoxyphenyl)-5-[5-[3-(4-octoxyphenyl)-1H-pyrazol-5-yl]thiophen-2-yl]-1H-pyrazole
CID 132560374
2,7-bis[5-(4-octoxyphenyl)thiophen-2-yl]-9-octylcarbazole
CID 102055404
2,5-bis(4-hexoxyphenyl)pyrazine
CID 86183417
2-[4-[4-[3,5-bis[4-[4-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxybutoxy]phenyl]phenyl]phenoxy]butoxy]-3,6,7,10,11-pentahexoxytriphenylene
CID 122385356
1-octoxy-4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 10700210

Frequently Asked Questions

What is the IUPAC name of 4-(4-octoxyphenyl)-3,9-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene?
The IUPAC name of 4-(4-octoxyphenyl)-3,9-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene (CID 176896715) is 4-(4-octoxyphenyl)-3,9-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene.
What is the SMILES notation for 4-(4-octoxyphenyl)-3,9-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene?
The canonical SMILES for 4-(4-octoxyphenyl)-3,9-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene is CCCCCCCCOc1ccc(-c2cc3[nH]c4sccc4c3s2)cc1.
What is the InChIKey of 4-(4-octoxyphenyl)-3,9-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene?
The InChIKey is KNFXMPRHAODPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NOS2/c1-2-3-4-5-6-7-13-24-17-10-8-16(9-11-17)20-15-19-21(26-20)18-12-14-25-22(18)23-19/h8-12,14-15,23H,2-7,13H2,1H3.
What are the key properties of 4-(4-octoxyphenyl)-3,9-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene?
4-(4-octoxyphenyl)-3,9-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene has a molecular weight of 383.58 g/mol, XLogP of 7.85, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-octoxyphenyl)-3,9-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene is sourced from PubChem (CID 176896715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).