13,26-bis(4-octoxyphenyl)-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6,8,10,14,17(25),19,21,23-undecaene

C50H52N2O2S2 — CID 58339936

IUPAC13,26-bis(4-octoxyphenyl)-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6,8,10,14,17(25),19,21,23-undecaene
SMILESCCCCCCCCOc1ccc(-n2c3cc4c5sc6ccccc6c5n(-c5ccc(OCCCCCCCC)cc5)c4cc3c3sc4ccccc4c32)cc1
InChIInChI=1S/C50H52N2O2S2/c1-3-5-7-9-11-17-31-53-37-27-23-35(24-28-37)51-43-33-42-44(34-41(43)49-47(51)39-19-13-15-21-45(39)55-49)52(48-40-20-14-16-22-46(40)56-50(42)48)36-25-29-38(30-26-36)54-32-18-12-10-8-6-4-2/h13-16,19-30,33-34H,3-12,17-18,31-32H2,1-2H3
InChIKeyRMKHGTOOZKZSNG-UHFFFAOYSA-N
MW777.11 g/mol
LogP15.79
Rot. Bonds18

About 13,26-bis(4-octoxyphenyl)-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6,8,10,14,17(25),19,21,23-undecaene

13,26-bis(4-octoxyphenyl)-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6,8,10,14,17(25),19,21,23-undecaene (PubChem CID 58339936) has the molecular formula C50H52N2O2S2 and a molecular weight of 777.11 g/mol. Its IUPAC name is 13,26-bis(4-octoxyphenyl)-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6,8,10,14,17(25),19,21,23-undecaene.

Molecular Properties

Compound Name13,26-bis(4-octoxyphenyl)-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6,8,10,14,17(25),19,21,23-undecaene
PubChem CID58339936
Molecular FormulaC50H52N2O2S2
Molecular Weight777.11 g/mol
Exact Mass776.35
IUPAC Name13,26-bis(4-octoxyphenyl)-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6,8,10,14,17(25),19,21,23-undecaene
SMILESCCCCCCCCOc1ccc(-n2c3cc4c5sc6ccccc6c5n(-c5ccc(OCCCCCCCC)cc5)c4cc3c3sc4ccccc4c32)cc1
InChIInChI=1S/C50H52N2O2S2/c1-3-5-7-9-11-17-31-53-37-27-23-35(24-28-37)51-43-33-42-44(34-41(43)49-47(51)39-19-13-15-21-45(39)55-49)52(48-40-20-14-16-22-46(40)56-50(42)48)36-25-29-38(30-26-36)54-32-18-12-10-8-6-4-2/h13-16,19-30,33-34H,3-12,17-18,31-32H2,1-2H3
InChIKeyRMKHGTOOZKZSNG-UHFFFAOYSA-N
XLogP15.79
TPSA28.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.11
LogP ≤ 515.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 13,26-bis(4-octoxyphenyl)-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6,8,10,14,17(25),19,21,23-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13,26-bis(4-octoxyphenyl)-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6,8,10,14,17(25),19,21,23-undecaene?
The IUPAC name of 13,26-bis(4-octoxyphenyl)-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6,8,10,14,17(25),19,21,23-undecaene (CID 58339936) is 13,26-bis(4-octoxyphenyl)-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6,8,10,14,17(25),19,21,23-undecaene.
What is the SMILES notation for 13,26-bis(4-octoxyphenyl)-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6,8,10,14,17(25),19,21,23-undecaene?
The canonical SMILES for 13,26-bis(4-octoxyphenyl)-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6,8,10,14,17(25),19,21,23-undecaene is CCCCCCCCOc1ccc(-n2c3cc4c5sc6ccccc6c5n(-c5ccc(OCCCCCCCC)cc5)c4cc3c3sc4ccccc4c32)cc1.
What is the InChIKey of 13,26-bis(4-octoxyphenyl)-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6,8,10,14,17(25),19,21,23-undecaene?
The InChIKey is RMKHGTOOZKZSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H52N2O2S2/c1-3-5-7-9-11-17-31-53-37-27-23-35(24-28-37)51-43-33-42-44(34-41(43)49-47(51)39-19-13-15-21-45(39)55-49)52(48-40-20-14-16-22-46(40)56-50(42)48)36-25-29-38(30-26-36)54-32-18-12-10-8-6-4-2/h13-16,19-30,33-34H,3-12,17-18,31-32H2,1-2H3.
What are the key properties of 13,26-bis(4-octoxyphenyl)-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6,8,10,14,17(25),19,21,23-undecaene?
13,26-bis(4-octoxyphenyl)-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6,8,10,14,17(25),19,21,23-undecaene has a molecular weight of 777.11 g/mol, XLogP of 15.79, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13,26-bis(4-octoxyphenyl)-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6,8,10,14,17(25),19,21,23-undecaene is sourced from PubChem (CID 58339936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).