octyl 2-[4,8-bis(2-ethylhexoxycarbonyloxy)-2-(1-isocyano-2-octoxy-2-oxoethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-2-cyanoacetate

C48H68N2O10S4 — CID 59449116

About octyl 2-[4,8-bis(2-ethylhexoxycarbonyloxy)-2-(1-isocyano-2-octoxy-2-oxoethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-2-cyanoacetate

octyl 2-[4,8-bis(2-ethylhexoxycarbonyloxy)-2-(1-isocyano-2-octoxy-2-oxoethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-2-cyanoacetate (PubChem CID 59449116) has the molecular formula C48H68N2O10S4 and a molecular weight of 961.34 g/mol. Its IUPAC name is octyl 2-[4,8-bis(2-ethylhexoxycarbonyloxy)-2-(1-isocyano-2-octoxy-2-oxoethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-2-cyanoacetate.

Molecular Properties

• Compound Name: octyl 2-[4,8-bis(2-ethylhexoxycarbonyloxy)-2-(1-isocyano-2-octoxy-2-oxoethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-2-cyanoacetate
• PubChem CID: 59449116
• Molecular Formula: C48H68N2O10S4
• Molecular Weight: 961.34 g/mol
• Exact Mass: 960.38
• IUPAC Name: octyl 2-[4,8-bis(2-ethylhexoxycarbonyloxy)-2-(1-isocyano-2-octoxy-2-oxoethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-2-cyanoacetate
• SMILES: [C-]#[N+]C(C(=O)OCCCCCCCC)=C1Sc2c(OC(=O)OCC(CC)CCCC)c3c(c(OC(=O)OCC(CC)CCCC)c2S1)SC(=C(C#N)C(=O)OCCCCCCCC)S3
• InChI: InChI=1S/C48H68N2O10S4/c1-8-14-18-20-22-24-28-55-43(51)35(30-49)45-61-39-37(59-47(53)57-31-33(12-5)26-16-10-3)41-42(38(40(39)62-45)60-48(54)58-32-34(13-6)27-17-11-4)64-46(63-41)36(50-7)44(52)56-29-25-23-21-19-15-9-2/h33-34H,8-29,31-32H2,1-6H3/b45-35-,46-36-
• InChIKey: NHMHMNATSFHGEZ-RYMWFAGJSA-N
• XLogP: 15.18
• TPSA: 151.81 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 30
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	961.34
LogP ≤ 5	15.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of octyl 2-[4,8-bis(2-ethylhexoxycarbonyloxy)-2-(1-isocyano-2-octoxy-2-oxoethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-2-cyanoacetate?

The IUPAC name of octyl 2-[4,8-bis(2-ethylhexoxycarbonyloxy)-2-(1-isocyano-2-octoxy-2-oxoethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-2-cyanoacetate (CID 59449116) is octyl 2-[4,8-bis(2-ethylhexoxycarbonyloxy)-2-(1-isocyano-2-octoxy-2-oxoethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-2-cyanoacetate.

What is the SMILES notation for octyl 2-[4,8-bis(2-ethylhexoxycarbonyloxy)-2-(1-isocyano-2-octoxy-2-oxoethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-2-cyanoacetate?

The canonical SMILES for octyl 2-[4,8-bis(2-ethylhexoxycarbonyloxy)-2-(1-isocyano-2-octoxy-2-oxoethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-2-cyanoacetate is [C-]#[N+]C(C(=O)OCCCCCCCC)=C1Sc2c(OC(=O)OCC(CC)CCCC)c3c(c(OC(=O)OCC(CC)CCCC)c2S1)SC(=C(C#N)C(=O)OCCCCCCCC)S3.

What is the InChIKey of octyl 2-[4,8-bis(2-ethylhexoxycarbonyloxy)-2-(1-isocyano-2-octoxy-2-oxoethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-2-cyanoacetate?

The InChIKey is NHMHMNATSFHGEZ-RYMWFAGJSA-N. The full InChI is InChI=1S/C48H68N2O10S4/c1-8-14-18-20-22-24-28-55-43(51)35(30-49)45-61-39-37(59-47(53)57-31-33(12-5)26-16-10-3)41-42(38(40(39)62-45)60-48(54)58-32-34(13-6)27-17-11-4)64-46(63-41)36(50-7)44(52)56-29-25-23-21-19-15-9-2/h33-34H,8-29,31-32H2,1-6H3/b45-35-,46-36-.

What are the key properties of octyl 2-[4,8-bis(2-ethylhexoxycarbonyloxy)-2-(1-isocyano-2-octoxy-2-oxoethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-2-cyanoacetate?

octyl 2-[4,8-bis(2-ethylhexoxycarbonyloxy)-2-(1-isocyano-2-octoxy-2-oxoethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-2-cyanoacetate has a molecular weight of 961.34 g/mol, XLogP of 15.18, 30 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for octyl 2-[4,8-bis(2-ethylhexoxycarbonyloxy)-2-(1-isocyano-2-octoxy-2-oxoethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-2-cyanoacetate is sourced from PubChem (CID 59449116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).