ethyl 2-cyano-2-[6-(1-isocyanopropylidene)-4,8-dioctadecoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]acetate

C53H84N2O4S4 — CID 58322068

IUPACethyl 2-cyano-2-[6-(1-isocyanopropylidene)-4,8-dioctadecoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]acetate
SMILES[C-]#[N+]C(CC)=C1Sc2c(OCCCCCCCCCCCCCCCCCC)c3c(c(OCCCCCCCCCCCCCCCCCC)c2S1)SC(=C(C#N)C(=O)OCC)S3
InChIInChI=1S/C53H84N2O4S4/c1-6-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-58-45-47-48(61-52(60-47)43(42-54)51(56)57-9-4)46(50-49(45)62-53(63-50)44(8-3)55-5)59-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-7-2/h6-41H2,1-4H3/b52-43-,53-44+
InChIKeyWIAOVSNKIYESFU-UWIBUEIHSA-N
MW941.53 g/mol
LogP19.16
Rot. Bonds39

About ethyl 2-cyano-2-[6-(1-isocyanopropylidene)-4,8-dioctadecoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]acetate

ethyl 2-cyano-2-[6-(1-isocyanopropylidene)-4,8-dioctadecoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]acetate (PubChem CID 58322068) has the molecular formula C53H84N2O4S4 and a molecular weight of 941.53 g/mol. Its IUPAC name is ethyl 2-cyano-2-[6-(1-isocyanopropylidene)-4,8-dioctadecoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-[6-(1-isocyanopropylidene)-4,8-dioctadecoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]acetate
PubChem CID58322068
Molecular FormulaC53H84N2O4S4
Molecular Weight941.53 g/mol
Exact Mass940.53
IUPAC Nameethyl 2-cyano-2-[6-(1-isocyanopropylidene)-4,8-dioctadecoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]acetate
SMILES[C-]#[N+]C(CC)=C1Sc2c(OCCCCCCCCCCCCCCCCCC)c3c(c(OCCCCCCCCCCCCCCCCCC)c2S1)SC(=C(C#N)C(=O)OCC)S3
InChIInChI=1S/C53H84N2O4S4/c1-6-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-58-45-47-48(61-52(60-47)43(42-54)51(56)57-9-4)46(50-49(45)62-53(63-50)44(8-3)55-5)59-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-7-2/h6-41H2,1-4H3/b52-43-,53-44+
InChIKeyWIAOVSNKIYESFU-UWIBUEIHSA-N
XLogP19.16
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds39
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500941.53
LogP ≤ 519.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-[6-(1-isocyanopropylidene)-4,8-dioctadecoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]acetate?
The IUPAC name of ethyl 2-cyano-2-[6-(1-isocyanopropylidene)-4,8-dioctadecoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]acetate (CID 58322068) is ethyl 2-cyano-2-[6-(1-isocyanopropylidene)-4,8-dioctadecoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]acetate.
What is the SMILES notation for ethyl 2-cyano-2-[6-(1-isocyanopropylidene)-4,8-dioctadecoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]acetate?
The canonical SMILES for ethyl 2-cyano-2-[6-(1-isocyanopropylidene)-4,8-dioctadecoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]acetate is [C-]#[N+]C(CC)=C1Sc2c(OCCCCCCCCCCCCCCCCCC)c3c(c(OCCCCCCCCCCCCCCCCCC)c2S1)SC(=C(C#N)C(=O)OCC)S3.
What is the InChIKey of ethyl 2-cyano-2-[6-(1-isocyanopropylidene)-4,8-dioctadecoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]acetate?
The InChIKey is WIAOVSNKIYESFU-UWIBUEIHSA-N. The full InChI is InChI=1S/C53H84N2O4S4/c1-6-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-58-45-47-48(61-52(60-47)43(42-54)51(56)57-9-4)46(50-49(45)62-53(63-50)44(8-3)55-5)59-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-7-2/h6-41H2,1-4H3/b52-43-,53-44+.
What are the key properties of ethyl 2-cyano-2-[6-(1-isocyanopropylidene)-4,8-dioctadecoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]acetate?
ethyl 2-cyano-2-[6-(1-isocyanopropylidene)-4,8-dioctadecoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]acetate has a molecular weight of 941.53 g/mol, XLogP of 19.16, 39 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-[6-(1-isocyanopropylidene)-4,8-dioctadecoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]acetate is sourced from PubChem (CID 58322068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).