13,26-bis(4-hexoxyphenyl)-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

C46H44N2O2S2 — CID 58339968

IUPAC13,26-bis(4-hexoxyphenyl)-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
SMILESCCCCCCOc1ccc(-n2c3cc4c5sc6ccccc6c5n(-c5ccc(OCCCCCC)cc5)c4cc3c3sc4ccccc4c32)cc1
InChIInChI=1S/C46H44N2O2S2/c1-3-5-7-13-27-49-33-23-19-31(20-24-33)47-39-29-38-40(30-37(39)45-43(47)35-15-9-11-17-41(35)51-45)48(44-36-16-10-12-18-42(36)52-46(38)44)32-21-25-34(26-22-32)50-28-14-8-6-4-2/h9-12,15-26,29-30H,3-8,13-14,27-28H2,1-2H3
InChIKeyFSWMTLRGFFOLJD-UHFFFAOYSA-N
MW721.00 g/mol
LogP14.23
Rot. Bonds14

About 13,26-bis(4-hexoxyphenyl)-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-hexoxyphenyl)-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 58339968) has the molecular formula C46H44N2O2S2 and a molecular weight of 721.00 g/mol. Its IUPAC name is 13,26-bis(4-hexoxyphenyl)-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-hexoxyphenyl)-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 CID58339968
Molecular FormulaC46H44N2O2S2
Molecular Weight721.00 g/mol
Exact Mass720.28
IUPAC Name13,26-bis(4-hexoxyphenyl)-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
SMILESCCCCCCOc1ccc(-n2c3cc4c5sc6ccccc6c5n(-c5ccc(OCCCCCC)cc5)c4cc3c3sc4ccccc4c32)cc1
InChIInChI=1S/C46H44N2O2S2/c1-3-5-7-13-27-49-33-23-19-31(20-24-33)47-39-29-38-40(30-37(39)45-43(47)35-15-9-11-17-41(35)51-45)48(44-36-16-10-12-18-42(36)52-46(38)44)32-21-25-34(26-22-32)50-28-14-8-6-4-2/h9-12,15-26,29-30H,3-8,13-14,27-28H2,1-2H3
InChIKeyFSWMTLRGFFOLJD-UHFFFAOYSA-N
XLogP14.23
TPSA28.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.00
LogP ≤ 514.23
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-hexoxyphenyl)-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-hexoxyphenyl)-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-hexoxyphenyl)-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 58339968) is 13,26-bis(4-hexoxyphenyl)-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-hexoxyphenyl)-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-hexoxyphenyl)-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 CCCCCCOc1ccc(-n2c3cc4c5sc6ccccc6c5n(-c5ccc(OCCCCCC)cc5)c4cc3c3sc4ccccc4c32)cc1.
What is the InChIKey of 13,26-bis(4-hexoxyphenyl)-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 FSWMTLRGFFOLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H44N2O2S2/c1-3-5-7-13-27-49-33-23-19-31(20-24-33)47-39-29-38-40(30-37(39)45-43(47)35-15-9-11-17-41(35)51-45)48(44-36-16-10-12-18-42(36)52-46(38)44)32-21-25-34(26-22-32)50-28-14-8-6-4-2/h9-12,15-26,29-30H,3-8,13-14,27-28H2,1-2H3.
What are the key properties of 13,26-bis(4-hexoxyphenyl)-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-hexoxyphenyl)-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 721.00 g/mol, XLogP of 14.23, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13,26-bis(4-hexoxyphenyl)-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 58339968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).