dibutyl 2-[4-[2-[2-[4,5-bis(butoxycarbonyl)-1,3-dithiol-2-ylidene]-5-iodo-1,3-dithiol-4-yl]ethynyl]-5-iodo-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate

C34H36I2O8S8 — CID 101357189

IUPACdibutyl 2-[4-[2-[2-[4,5-bis(butoxycarbonyl)-1,3-dithiol-2-ylidene]-5-iodo-1,3-dithiol-4-yl]ethynyl]-5-iodo-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCCCCOC(=O)C1=C(C(=O)OCCCC)SC(=C2SC(I)=C(C#CC3=C(I)SC(=C4SC(C(=O)OCCCC)=C(C(=O)OCCCC)S4)S3)S2)S1
InChIInChI=1S/C34H36I2O8S8/c1-5-9-15-41-27(37)21-22(28(38)42-16-10-6-2)48-33(47-21)31-45-19(25(35)51-31)13-14-20-26(36)52-32(46-20)34-49-23(29(39)43-17-11-7-3)24(50-34)30(40)44-18-12-8-4/h5-12,15-18H2,1-4H3
InChIKeyMQKNHROJKDHZOJ-UHFFFAOYSA-N
MW1083.00 g/mol
LogP12.17
Rot. Bonds16

About dibutyl 2-[4-[2-[2-[4,5-bis(butoxycarbonyl)-1,3-dithiol-2-ylidene]-5-iodo-1,3-dithiol-4-yl]ethynyl]-5-iodo-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate

dibutyl 2-[4-[2-[2-[4,5-bis(butoxycarbonyl)-1,3-dithiol-2-ylidene]-5-iodo-1,3-dithiol-4-yl]ethynyl]-5-iodo-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate (PubChem CID 101357189) has the molecular formula C34H36I2O8S8 and a molecular weight of 1083.00 g/mol. Its IUPAC name is dibutyl 2-[4-[2-[2-[4,5-bis(butoxycarbonyl)-1,3-dithiol-2-ylidene]-5-iodo-1,3-dithiol-4-yl]ethynyl]-5-iodo-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namedibutyl 2-[4-[2-[2-[4,5-bis(butoxycarbonyl)-1,3-dithiol-2-ylidene]-5-iodo-1,3-dithiol-4-yl]ethynyl]-5-iodo-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
PubChem CID101357189
Molecular FormulaC34H36I2O8S8
Molecular Weight1083.00 g/mol
Exact Mass1081.83
IUPAC Namedibutyl 2-[4-[2-[2-[4,5-bis(butoxycarbonyl)-1,3-dithiol-2-ylidene]-5-iodo-1,3-dithiol-4-yl]ethynyl]-5-iodo-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCCCCOC(=O)C1=C(C(=O)OCCCC)SC(=C2SC(I)=C(C#CC3=C(I)SC(=C4SC(C(=O)OCCCC)=C(C(=O)OCCCC)S4)S3)S2)S1
InChIInChI=1S/C34H36I2O8S8/c1-5-9-15-41-27(37)21-22(28(38)42-16-10-6-2)48-33(47-21)31-45-19(25(35)51-31)13-14-20-26(36)52-32(46-20)34-49-23(29(39)43-17-11-7-3)24(50-34)30(40)44-18-12-8-4/h5-12,15-18H2,1-4H3
InChIKeyMQKNHROJKDHZOJ-UHFFFAOYSA-N
XLogP12.17
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001083.00
LogP ≤ 512.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze dibutyl 2-[4-[2-[2-[4,5-bis(butoxycarbonyl)-1,3-dithiol-2-ylidene]-5-iodo-1,3-dithiol-4-yl]ethynyl]-5-iodo-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate with MolForge

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Related Compounds

Dibutyl 2-[13,20-bis[4,5-bis(butoxycarbonyl)-1,3-dithiol-2-ylidene]-5,7,12,14,19,21-hexathiatetracyclo[16.3.0.04,8.011,15]henicosa-1(18),4(8),11(15)-trien-2,9,16-triyn-6-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 101357188

Frequently Asked Questions

What is the IUPAC name of dibutyl 2-[4-[2-[2-[4,5-bis(butoxycarbonyl)-1,3-dithiol-2-ylidene]-5-iodo-1,3-dithiol-4-yl]ethynyl]-5-iodo-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of dibutyl 2-[4-[2-[2-[4,5-bis(butoxycarbonyl)-1,3-dithiol-2-ylidene]-5-iodo-1,3-dithiol-4-yl]ethynyl]-5-iodo-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate (CID 101357189) is dibutyl 2-[4-[2-[2-[4,5-bis(butoxycarbonyl)-1,3-dithiol-2-ylidene]-5-iodo-1,3-dithiol-4-yl]ethynyl]-5-iodo-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for dibutyl 2-[4-[2-[2-[4,5-bis(butoxycarbonyl)-1,3-dithiol-2-ylidene]-5-iodo-1,3-dithiol-4-yl]ethynyl]-5-iodo-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for dibutyl 2-[4-[2-[2-[4,5-bis(butoxycarbonyl)-1,3-dithiol-2-ylidene]-5-iodo-1,3-dithiol-4-yl]ethynyl]-5-iodo-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate is CCCCOC(=O)C1=C(C(=O)OCCCC)SC(=C2SC(I)=C(C#CC3=C(I)SC(=C4SC(C(=O)OCCCC)=C(C(=O)OCCCC)S4)S3)S2)S1.
What is the InChIKey of dibutyl 2-[4-[2-[2-[4,5-bis(butoxycarbonyl)-1,3-dithiol-2-ylidene]-5-iodo-1,3-dithiol-4-yl]ethynyl]-5-iodo-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is MQKNHROJKDHZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36I2O8S8/c1-5-9-15-41-27(37)21-22(28(38)42-16-10-6-2)48-33(47-21)31-45-19(25(35)51-31)13-14-20-26(36)52-32(46-20)34-49-23(29(39)43-17-11-7-3)24(50-34)30(40)44-18-12-8-4/h5-12,15-18H2,1-4H3.
What are the key properties of dibutyl 2-[4-[2-[2-[4,5-bis(butoxycarbonyl)-1,3-dithiol-2-ylidene]-5-iodo-1,3-dithiol-4-yl]ethynyl]-5-iodo-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate?
dibutyl 2-[4-[2-[2-[4,5-bis(butoxycarbonyl)-1,3-dithiol-2-ylidene]-5-iodo-1,3-dithiol-4-yl]ethynyl]-5-iodo-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 1083.00 g/mol, XLogP of 12.17, 16 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 2-[4-[2-[2-[4,5-bis(butoxycarbonyl)-1,3-dithiol-2-ylidene]-5-iodo-1,3-dithiol-4-yl]ethynyl]-5-iodo-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 101357189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).