octyl 3-fluoro-6-methyl-4-(17-methyl-2,12-dioctoxy-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-7-yl)thieno[2,3-c]thiophene-2-carboxylate

C51H63FO4S4 — CID 89136894

IUPACoctyl 3-fluoro-6-methyl-4-(17-methyl-2,12-dioctoxy-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-7-yl)thieno[2,3-c]thiophene-2-carboxylate
SMILESCCCCCCCCOC(=O)c1sc2c(C)sc(-c3cc4cc5c(OCCCCCCCC)c6cc7sc(C)cc7cc6c(OCCCCCCCC)c5cc4s3)c2c1F
InChIInChI=1S/C51H63FO4S4/c1-6-9-12-15-18-21-24-54-46-37-28-35-27-33(4)57-41(35)31-39(37)47(55-25-22-19-16-13-10-7-2)38-29-36-30-43(59-42(36)32-40(38)46)49-44-45(52)50(60-48(44)34(5)58-49)51(53)56-26-23-20-17-14-11-8-3/h27-32H,6-26H2,1-5H3
InChIKeyKQSBFIGNSBVAKI-UHFFFAOYSA-N
MW887.33 g/mol
LogP18.12
Rot. Bonds25

About octyl 3-fluoro-6-methyl-4-(17-methyl-2,12-dioctoxy-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-7-yl)thieno[2,3-c]thiophene-2-carboxylate

octyl 3-fluoro-6-methyl-4-(17-methyl-2,12-dioctoxy-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-7-yl)thieno[2,3-c]thiophene-2-carboxylate (PubChem CID 89136894) has the molecular formula C51H63FO4S4 and a molecular weight of 887.33 g/mol. Its IUPAC name is octyl 3-fluoro-6-methyl-4-(17-methyl-2,12-dioctoxy-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-7-yl)thieno[2,3-c]thiophene-2-carboxylate.

Molecular Properties

Compound Nameoctyl 3-fluoro-6-methyl-4-(17-methyl-2,12-dioctoxy-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-7-yl)thieno[2,3-c]thiophene-2-carboxylate
PubChem CID89136894
Molecular FormulaC51H63FO4S4
Molecular Weight887.33 g/mol
Exact Mass886.36
IUPAC Nameoctyl 3-fluoro-6-methyl-4-(17-methyl-2,12-dioctoxy-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-7-yl)thieno[2,3-c]thiophene-2-carboxylate
SMILESCCCCCCCCOC(=O)c1sc2c(C)sc(-c3cc4cc5c(OCCCCCCCC)c6cc7sc(C)cc7cc6c(OCCCCCCCC)c5cc4s3)c2c1F
InChIInChI=1S/C51H63FO4S4/c1-6-9-12-15-18-21-24-54-46-37-28-35-27-33(4)57-41(35)31-39(37)47(55-25-22-19-16-13-10-7-2)38-29-36-30-43(59-42(36)32-40(38)46)49-44-45(52)50(60-48(44)34(5)58-49)51(53)56-26-23-20-17-14-11-8-3/h27-32H,6-26H2,1-5H3
InChIKeyKQSBFIGNSBVAKI-UHFFFAOYSA-N
XLogP18.12
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.33
LogP ≤ 518.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze octyl 3-fluoro-6-methyl-4-(17-methyl-2,12-dioctoxy-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-7-yl)thieno[2,3-c]thiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of octyl 3-fluoro-6-methyl-4-(17-methyl-2,12-dioctoxy-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-7-yl)thieno[2,3-c]thiophene-2-carboxylate?
The IUPAC name of octyl 3-fluoro-6-methyl-4-(17-methyl-2,12-dioctoxy-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-7-yl)thieno[2,3-c]thiophene-2-carboxylate (CID 89136894) is octyl 3-fluoro-6-methyl-4-(17-methyl-2,12-dioctoxy-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-7-yl)thieno[2,3-c]thiophene-2-carboxylate.
What is the SMILES notation for octyl 3-fluoro-6-methyl-4-(17-methyl-2,12-dioctoxy-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-7-yl)thieno[2,3-c]thiophene-2-carboxylate?
The canonical SMILES for octyl 3-fluoro-6-methyl-4-(17-methyl-2,12-dioctoxy-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-7-yl)thieno[2,3-c]thiophene-2-carboxylate is CCCCCCCCOC(=O)c1sc2c(C)sc(-c3cc4cc5c(OCCCCCCCC)c6cc7sc(C)cc7cc6c(OCCCCCCCC)c5cc4s3)c2c1F.
What is the InChIKey of octyl 3-fluoro-6-methyl-4-(17-methyl-2,12-dioctoxy-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-7-yl)thieno[2,3-c]thiophene-2-carboxylate?
The InChIKey is KQSBFIGNSBVAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H63FO4S4/c1-6-9-12-15-18-21-24-54-46-37-28-35-27-33(4)57-41(35)31-39(37)47(55-25-22-19-16-13-10-7-2)38-29-36-30-43(59-42(36)32-40(38)46)49-44-45(52)50(60-48(44)34(5)58-49)51(53)56-26-23-20-17-14-11-8-3/h27-32H,6-26H2,1-5H3.
What are the key properties of octyl 3-fluoro-6-methyl-4-(17-methyl-2,12-dioctoxy-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-7-yl)thieno[2,3-c]thiophene-2-carboxylate?
octyl 3-fluoro-6-methyl-4-(17-methyl-2,12-dioctoxy-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-7-yl)thieno[2,3-c]thiophene-2-carboxylate has a molecular weight of 887.33 g/mol, XLogP of 18.12, 25 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 3-fluoro-6-methyl-4-(17-methyl-2,12-dioctoxy-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaen-7-yl)thieno[2,3-c]thiophene-2-carboxylate is sourced from PubChem (CID 89136894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).