4-(4-octoxyphenyl)-5-pentyl-10,13-dithia-3,5-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,6,8,11,14-hexaene

C30H36N2OS2 — CID 102493782

IUPAC4-(4-octoxyphenyl)-5-pentyl-10,13-dithia-3,5-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,6,8,11,14-hexaene
SMILESCCCCCCCCOc1ccc(-c2nc3c4ccsc4c4sccc4c3n2CCCCC)cc1
InChIInChI=1S/C30H36N2OS2/c1-3-5-7-8-9-11-19-33-23-14-12-22(13-15-23)30-31-26-24-16-20-34-28(24)29-25(17-21-35-29)27(26)32(30)18-10-6-4-2/h12-17,20-21H,3-11,18-19H2,1-2H3
InChIKeyNUFMAFVRNKYKRW-UHFFFAOYSA-N
MW504.77 g/mol
LogP10.06
Rot. Bonds13

About 4-(4-octoxyphenyl)-5-pentyl-10,13-dithia-3,5-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,6,8,11,14-hexaene

4-(4-octoxyphenyl)-5-pentyl-10,13-dithia-3,5-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,6,8,11,14-hexaene (PubChem CID 102493782) has the molecular formula C30H36N2OS2 and a molecular weight of 504.77 g/mol. Its IUPAC name is 4-(4-octoxyphenyl)-5-pentyl-10,13-dithia-3,5-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,6,8,11,14-hexaene.

Molecular Properties

Compound Name4-(4-octoxyphenyl)-5-pentyl-10,13-dithia-3,5-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,6,8,11,14-hexaene
PubChem CID102493782
Molecular FormulaC30H36N2OS2
Molecular Weight504.77 g/mol
Exact Mass504.23
IUPAC Name4-(4-octoxyphenyl)-5-pentyl-10,13-dithia-3,5-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,6,8,11,14-hexaene
SMILESCCCCCCCCOc1ccc(-c2nc3c4ccsc4c4sccc4c3n2CCCCC)cc1
InChIInChI=1S/C30H36N2OS2/c1-3-5-7-8-9-11-19-33-23-14-12-22(13-15-23)30-31-26-24-16-20-34-28(24)29-25(17-21-35-29)27(26)32(30)18-10-6-4-2/h12-17,20-21H,3-11,18-19H2,1-2H3
InChIKeyNUFMAFVRNKYKRW-UHFFFAOYSA-N
XLogP10.06
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.77
LogP ≤ 510.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(4-octoxyphenyl)-5-pentyl-10,13-dithia-3,5-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,6,8,11,14-hexaene with MolForge

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Related Compounds

[4-(5-hexyl-8,15-dithia-3,5-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,6,9,11,13-hexaen-4-yl)phenyl]-trimethylazanium
CID 177387931
4,7-dibromo-2-(4-hexoxyphenyl)-1-methylbenzimidazole
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2,7-bis[5-(4-octoxyphenyl)thiophen-2-yl]-9-octylcarbazole
CID 102055404
1,4-di(tetradecoxy)benzene
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1,4-di(pentacontoxy)benzene
CID 88721659
1,4-dipentoxybenzene
CID 18314717
lithium;5,10-dibromo-2-(4-octoxyphenyl)-3-octylphenanthro[9,10-d]imidazole;2-methylpropane;2-(4-octoxyphenyl)-3-octyl-5,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenanthro[9,10-d]imidazole;oxolane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane
CID 159994793
3-butyl-2-thiophen-2-ylimidazo[4,5-f][1,10]phenanthroline
CID 139199572
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CID 176896715

Frequently Asked Questions

What is the IUPAC name of 4-(4-octoxyphenyl)-5-pentyl-10,13-dithia-3,5-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,6,8,11,14-hexaene?
The IUPAC name of 4-(4-octoxyphenyl)-5-pentyl-10,13-dithia-3,5-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,6,8,11,14-hexaene (CID 102493782) is 4-(4-octoxyphenyl)-5-pentyl-10,13-dithia-3,5-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,6,8,11,14-hexaene.
What is the SMILES notation for 4-(4-octoxyphenyl)-5-pentyl-10,13-dithia-3,5-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,6,8,11,14-hexaene?
The canonical SMILES for 4-(4-octoxyphenyl)-5-pentyl-10,13-dithia-3,5-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,6,8,11,14-hexaene is CCCCCCCCOc1ccc(-c2nc3c4ccsc4c4sccc4c3n2CCCCC)cc1.
What is the InChIKey of 4-(4-octoxyphenyl)-5-pentyl-10,13-dithia-3,5-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,6,8,11,14-hexaene?
The InChIKey is NUFMAFVRNKYKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2OS2/c1-3-5-7-8-9-11-19-33-23-14-12-22(13-15-23)30-31-26-24-16-20-34-28(24)29-25(17-21-35-29)27(26)32(30)18-10-6-4-2/h12-17,20-21H,3-11,18-19H2,1-2H3.
What are the key properties of 4-(4-octoxyphenyl)-5-pentyl-10,13-dithia-3,5-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,6,8,11,14-hexaene?
4-(4-octoxyphenyl)-5-pentyl-10,13-dithia-3,5-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,6,8,11,14-hexaene has a molecular weight of 504.77 g/mol, XLogP of 10.06, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-octoxyphenyl)-5-pentyl-10,13-dithia-3,5-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,3,6,8,11,14-hexaene is sourced from PubChem (CID 102493782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).