dodecyl 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

C55H71FO4S4 — CID 89136968

IUPACdodecyl 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
SMILESCCCCCCCCCCCCOC(=O)c1sc2c(C)sc(-c3cc4cc5c(OCCCCCCCC)c6cc7sc(C)cc7cc6c(OCCCCCCCC)c5cc4s3)c2c1F
InChIInChI=1S/C55H71FO4S4/c1-6-9-12-15-18-19-20-21-24-27-30-60-55(57)54-49(56)48-52(64-54)38(5)62-53(48)47-34-40-33-42-44(36-46(40)63-47)50(58-28-25-22-16-13-10-7-2)41-32-39-31-37(4)61-45(39)35-43(41)51(42)59-29-26-23-17-14-11-8-3/h31-36H,6-30H2,1-5H3
InChIKeyUYZUYYQNSPCTCY-UHFFFAOYSA-N
MW943.43 g/mol
LogP19.68
Rot. Bonds29

About dodecyl 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

dodecyl 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 89136968) has the molecular formula C55H71FO4S4 and a molecular weight of 943.43 g/mol. Its IUPAC name is dodecyl 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 Namedodecyl 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 CID89136968
Molecular FormulaC55H71FO4S4
Molecular Weight943.43 g/mol
Exact Mass942.42
IUPAC Namedodecyl 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
SMILESCCCCCCCCCCCCOC(=O)c1sc2c(C)sc(-c3cc4cc5c(OCCCCCCCC)c6cc7sc(C)cc7cc6c(OCCCCCCCC)c5cc4s3)c2c1F
InChIInChI=1S/C55H71FO4S4/c1-6-9-12-15-18-19-20-21-24-27-30-60-55(57)54-49(56)48-52(64-54)38(5)62-53(48)47-34-40-33-42-44(36-46(40)63-47)50(58-28-25-22-16-13-10-7-2)41-32-39-31-37(4)61-45(39)35-43(41)51(42)59-29-26-23-17-14-11-8-3/h31-36H,6-30H2,1-5H3
InChIKeyUYZUYYQNSPCTCY-UHFFFAOYSA-N
XLogP19.68
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds29
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500943.43
LogP ≤ 519.68
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 dodecyl 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 dodecyl 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 dodecyl 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 89136968) is dodecyl 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 dodecyl 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 dodecyl 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 CCCCCCCCCCCCOC(=O)c1sc2c(C)sc(-c3cc4cc5c(OCCCCCCCC)c6cc7sc(C)cc7cc6c(OCCCCCCCC)c5cc4s3)c2c1F.
What is the InChIKey of dodecyl 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 UYZUYYQNSPCTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H71FO4S4/c1-6-9-12-15-18-19-20-21-24-27-30-60-55(57)54-49(56)48-52(64-54)38(5)62-53(48)47-34-40-33-42-44(36-46(40)63-47)50(58-28-25-22-16-13-10-7-2)41-32-39-31-37(4)61-45(39)35-43(41)51(42)59-29-26-23-17-14-11-8-3/h31-36H,6-30H2,1-5H3.
What are the key properties of dodecyl 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?
dodecyl 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 943.43 g/mol, XLogP of 19.68, 29 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 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 89136968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).