1-methyl-4-[5-[7-[5-(2-methylbutan-2-yl)-3-tetradecylthiophen-2-yl]pyren-2-yl]-4-tetradecylthiophen-2-yl]thieno[3,4-c]thiophene-3,6-dione

C64H82O2S4 — CID 130316441

IUPAC1-methyl-4-[5-[7-[5-(2-methylbutan-2-yl)-3-tetradecylthiophen-2-yl]pyren-2-yl]-4-tetradecylthiophen-2-yl]thieno[3,4-c]thiophene-3,6-dione
SMILESCCCCCCCCCCCCCCc1cc(C2=C3C(=O)SC(C)=C3C(=O)S2)sc1-c1cc2ccc3cc(-c4sc(C(C)(C)CC)cc4CCCCCCCCCCCCCC)cc4ccc(c1)c2c34
InChIInChI=1S/C64H82O2S4/c1-7-10-12-14-16-18-20-22-24-26-28-30-32-49-42-53(61-58-55(62(65)70-61)44(4)67-63(58)66)68-59(49)51-38-45-34-36-47-40-52(41-48-37-35-46(39-51)56(45)57(47)48)60-50(43-54(69-60)64(5,6)9-3)33-31-29-27-25-23-21-19-17-15-13-11-8-2/h34-43H,7-33H2,1-6H3
InChIKeyOAMSJTZILUXERD-UHFFFAOYSA-N
MW1011.63 g/mol
LogP21.75
Rot. Bonds31

About 1-methyl-4-[5-[7-[5-(2-methylbutan-2-yl)-3-tetradecylthiophen-2-yl]pyren-2-yl]-4-tetradecylthiophen-2-yl]thieno[3,4-c]thiophene-3,6-dione

1-methyl-4-[5-[7-[5-(2-methylbutan-2-yl)-3-tetradecylthiophen-2-yl]pyren-2-yl]-4-tetradecylthiophen-2-yl]thieno[3,4-c]thiophene-3,6-dione (PubChem CID 130316441) has the molecular formula C64H82O2S4 and a molecular weight of 1011.63 g/mol. Its IUPAC name is 1-methyl-4-[5-[7-[5-(2-methylbutan-2-yl)-3-tetradecylthiophen-2-yl]pyren-2-yl]-4-tetradecylthiophen-2-yl]thieno[3,4-c]thiophene-3,6-dione.

Molecular Properties

Compound Name1-methyl-4-[5-[7-[5-(2-methylbutan-2-yl)-3-tetradecylthiophen-2-yl]pyren-2-yl]-4-tetradecylthiophen-2-yl]thieno[3,4-c]thiophene-3,6-dione
PubChem CID130316441
Molecular FormulaC64H82O2S4
Molecular Weight1011.63 g/mol
Exact Mass1010.52
IUPAC Name1-methyl-4-[5-[7-[5-(2-methylbutan-2-yl)-3-tetradecylthiophen-2-yl]pyren-2-yl]-4-tetradecylthiophen-2-yl]thieno[3,4-c]thiophene-3,6-dione
SMILESCCCCCCCCCCCCCCc1cc(C2=C3C(=O)SC(C)=C3C(=O)S2)sc1-c1cc2ccc3cc(-c4sc(C(C)(C)CC)cc4CCCCCCCCCCCCCC)cc4ccc(c1)c2c34
InChIInChI=1S/C64H82O2S4/c1-7-10-12-14-16-18-20-22-24-26-28-30-32-49-42-53(61-58-55(62(65)70-61)44(4)67-63(58)66)68-59(49)51-38-45-34-36-47-40-52(41-48-37-35-46(39-51)56(45)57(47)48)60-50(43-54(69-60)64(5,6)9-3)33-31-29-27-25-23-21-19-17-15-13-11-8-2/h34-43H,7-33H2,1-6H3
InChIKeyOAMSJTZILUXERD-UHFFFAOYSA-N
XLogP21.75
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds31
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001011.63
LogP ≤ 521.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 1-methyl-4-[5-[7-[5-(2-methylbutan-2-yl)-3-tetradecylthiophen-2-yl]pyren-2-yl]-4-tetradecylthiophen-2-yl]thieno[3,4-c]thiophene-3,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Hexyl-5-[7-(5-hexylthiophen-2-yl)pyren-2-yl]thiophene
CID 101802702
2-[7,18-Ditert-butyl-26-(5-hexylthiophen-2-yl)-11-heptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3,5(25),6,8,10,12,14,16,18,20(24),21-tridecaenyl]-5-hexylthiophene
CID 122550320
2-[7,22-Ditert-butyl-26,34,36-tris(5-hexylthiophen-2-yl)-11-decacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2(36),3,5(35),6,8,10,12,14,16,18,20,22,24,26,28(32),29,33-octadecaenyl]-5-hexylthiophene
CID 122550321
2-Butyl-5-[5,9,10-tris(5-butylthiophen-2-yl)pyren-4-yl]thiophene
CID 101963569
Bis(5'-octyl-2,2'-bithiophen-5-yl)pyrene
CID 129888112
2,3,9,10-Tetrakis(5-dodecylthiophen-2-yl)pentacene-6,13-dione
CID 134946049
2-[2,7-Ditert-butyl-10-(5-hexylthiophen-2-yl)pyren-4-yl]-5-hexylthiophene
CID 135035881
1,5-bis[5-dodecyl-2-(1H-inden-2-yl)thiophen-3-yl]anthracene-9,10-dione
CID 175687111
2-(9,10-Dipentylanthracen-2-yl)-5-(5-phenylthiophen-2-yl)thiophene
CID 57559961
2-(9,10-Dibutylanthracen-2-yl)-5-(5-phenylthiophen-2-yl)thiophene
CID 57560022
2-(9,10-Dihexylanthracen-2-yl)-5-(5-phenylthiophen-2-yl)thiophene
CID 57560041
2,6-Ditert-butyl-4-[[5-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-naphthalen-2-ylmethyl]thiophen-2-yl]-naphthalen-2-ylmethylidene]cyclohexa-2,5-dien-1-one
CID 57944134

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[5-[7-[5-(2-methylbutan-2-yl)-3-tetradecylthiophen-2-yl]pyren-2-yl]-4-tetradecylthiophen-2-yl]thieno[3,4-c]thiophene-3,6-dione?
The IUPAC name of 1-methyl-4-[5-[7-[5-(2-methylbutan-2-yl)-3-tetradecylthiophen-2-yl]pyren-2-yl]-4-tetradecylthiophen-2-yl]thieno[3,4-c]thiophene-3,6-dione (CID 130316441) is 1-methyl-4-[5-[7-[5-(2-methylbutan-2-yl)-3-tetradecylthiophen-2-yl]pyren-2-yl]-4-tetradecylthiophen-2-yl]thieno[3,4-c]thiophene-3,6-dione.
What is the SMILES notation for 1-methyl-4-[5-[7-[5-(2-methylbutan-2-yl)-3-tetradecylthiophen-2-yl]pyren-2-yl]-4-tetradecylthiophen-2-yl]thieno[3,4-c]thiophene-3,6-dione?
The canonical SMILES for 1-methyl-4-[5-[7-[5-(2-methylbutan-2-yl)-3-tetradecylthiophen-2-yl]pyren-2-yl]-4-tetradecylthiophen-2-yl]thieno[3,4-c]thiophene-3,6-dione is CCCCCCCCCCCCCCc1cc(C2=C3C(=O)SC(C)=C3C(=O)S2)sc1-c1cc2ccc3cc(-c4sc(C(C)(C)CC)cc4CCCCCCCCCCCCCC)cc4ccc(c1)c2c34.
What is the InChIKey of 1-methyl-4-[5-[7-[5-(2-methylbutan-2-yl)-3-tetradecylthiophen-2-yl]pyren-2-yl]-4-tetradecylthiophen-2-yl]thieno[3,4-c]thiophene-3,6-dione?
The InChIKey is OAMSJTZILUXERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H82O2S4/c1-7-10-12-14-16-18-20-22-24-26-28-30-32-49-42-53(61-58-55(62(65)70-61)44(4)67-63(58)66)68-59(49)51-38-45-34-36-47-40-52(41-48-37-35-46(39-51)56(45)57(47)48)60-50(43-54(69-60)64(5,6)9-3)33-31-29-27-25-23-21-19-17-15-13-11-8-2/h34-43H,7-33H2,1-6H3.
What are the key properties of 1-methyl-4-[5-[7-[5-(2-methylbutan-2-yl)-3-tetradecylthiophen-2-yl]pyren-2-yl]-4-tetradecylthiophen-2-yl]thieno[3,4-c]thiophene-3,6-dione?
1-methyl-4-[5-[7-[5-(2-methylbutan-2-yl)-3-tetradecylthiophen-2-yl]pyren-2-yl]-4-tetradecylthiophen-2-yl]thieno[3,4-c]thiophene-3,6-dione has a molecular weight of 1011.63 g/mol, XLogP of 21.75, 31 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[5-[7-[5-(2-methylbutan-2-yl)-3-tetradecylthiophen-2-yl]pyren-2-yl]-4-tetradecylthiophen-2-yl]thieno[3,4-c]thiophene-3,6-dione is sourced from PubChem (CID 130316441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).