dodecyl 4-(2,12-didodecoxy-17-methyl-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)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate

C63H87FO4S4 — CID 89136961

IUPACdodecyl 4-(2,12-didodecoxy-17-methyl-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)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate
SMILESCCCCCCCCCCCCOC(=O)c1sc2c(C)sc(-c3cc4cc5c(OCCCCCCCCCCCC)c6cc7sc(C)cc7cc6c(OCCCCCCCCCCCC)c5cc4s3)c2c1F
InChIInChI=1S/C63H87FO4S4/c1-6-9-12-15-18-21-24-27-30-33-36-66-58-49-40-47-39-45(4)69-53(47)43-51(49)59(67-37-34-31-28-25-22-19-16-13-10-7-2)50-41-48-42-55(71-54(48)44-52(50)58)61-56-57(64)62(72-60(56)46(5)70-61)63(65)68-38-35-32-29-26-23-20-17-14-11-8-3/h39-44H,6-38H2,1-5H3
InChIKeyDUHGMCQXJPDERX-UHFFFAOYSA-N
MW1055.65 g/mol
LogP22.80
Rot. Bonds37

About dodecyl 4-(2,12-didodecoxy-17-methyl-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)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate

dodecyl 4-(2,12-didodecoxy-17-methyl-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)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate (PubChem CID 89136961) has the molecular formula C63H87FO4S4 and a molecular weight of 1055.65 g/mol. Its IUPAC name is dodecyl 4-(2,12-didodecoxy-17-methyl-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)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate.

Molecular Properties

Compound Namedodecyl 4-(2,12-didodecoxy-17-methyl-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)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate
PubChem CID89136961
Molecular FormulaC63H87FO4S4
Molecular Weight1055.65 g/mol
Exact Mass1054.55
IUPAC Namedodecyl 4-(2,12-didodecoxy-17-methyl-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)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate
SMILESCCCCCCCCCCCCOC(=O)c1sc2c(C)sc(-c3cc4cc5c(OCCCCCCCCCCCC)c6cc7sc(C)cc7cc6c(OCCCCCCCCCCCC)c5cc4s3)c2c1F
InChIInChI=1S/C63H87FO4S4/c1-6-9-12-15-18-21-24-27-30-33-36-66-58-49-40-47-39-45(4)69-53(47)43-51(49)59(67-37-34-31-28-25-22-19-16-13-10-7-2)50-41-48-42-55(71-54(48)44-52(50)58)61-56-57(64)62(72-60(56)46(5)70-61)63(65)68-38-35-32-29-26-23-20-17-14-11-8-3/h39-44H,6-38H2,1-5H3
InChIKeyDUHGMCQXJPDERX-UHFFFAOYSA-N
XLogP22.80
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds37
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001055.65
LogP ≤ 522.80
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 4-(2,12-didodecoxy-17-methyl-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)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dodecyl 4-(2,12-didodecoxy-17-methyl-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)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate?
The IUPAC name of dodecyl 4-(2,12-didodecoxy-17-methyl-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)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate (CID 89136961) is dodecyl 4-(2,12-didodecoxy-17-methyl-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)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate.
What is the SMILES notation for dodecyl 4-(2,12-didodecoxy-17-methyl-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)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate?
The canonical SMILES for dodecyl 4-(2,12-didodecoxy-17-methyl-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)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate is CCCCCCCCCCCCOC(=O)c1sc2c(C)sc(-c3cc4cc5c(OCCCCCCCCCCCC)c6cc7sc(C)cc7cc6c(OCCCCCCCCCCCC)c5cc4s3)c2c1F.
What is the InChIKey of dodecyl 4-(2,12-didodecoxy-17-methyl-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)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate?
The InChIKey is DUHGMCQXJPDERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H87FO4S4/c1-6-9-12-15-18-21-24-27-30-33-36-66-58-49-40-47-39-45(4)69-53(47)43-51(49)59(67-37-34-31-28-25-22-19-16-13-10-7-2)50-41-48-42-55(71-54(48)44-52(50)58)61-56-57(64)62(72-60(56)46(5)70-61)63(65)68-38-35-32-29-26-23-20-17-14-11-8-3/h39-44H,6-38H2,1-5H3.
What are the key properties of dodecyl 4-(2,12-didodecoxy-17-methyl-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)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate?
dodecyl 4-(2,12-didodecoxy-17-methyl-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)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate has a molecular weight of 1055.65 g/mol, XLogP of 22.80, 37 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 4-(2,12-didodecoxy-17-methyl-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)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate is sourced from PubChem (CID 89136961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).