1-[5-methyl-2-[5-[5-[5-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecylthiophen-2-yl]-3-(3-octyltridecanoyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-3-yl]-3-octyltridecan-1-one

C96H150N4O2S8 — CID 121274376

IUPAC1-[5-methyl-2-[5-[5-[5-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecylthiophen-2-yl]-3-(3-octyltridecanoyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-3-yl]-3-octyltridecan-1-one
SMILESCCCCCCCCCCCCCCc1cc(C)sc1-c1nc2sc(-c3sc(-c4cc(C(=O)CC(CCCCCCCC)CCCCCCCCCC)c(-c5nc6sc(-c7sc(C)cc7C(=O)CC(CCCCCCCC)CCCCCCCCCC)nc6s5)s4)cc3CCCCCCCCCCCCCC)nc2s1
InChIInChI=1S/C96H150N4O2S8/c1-9-15-21-27-33-37-39-41-43-47-53-59-65-77-67-73(7)103-85(77)89-97-93-94(107-89)98-90(108-93)86-78(66-60-54-48-44-42-40-38-34-28-22-16-10-2)71-83(105-86)84-72-80(82(102)70-76(62-56-50-32-26-20-14-6)64-58-52-46-36-30-24-18-12-4)88(106-84)92-100-96-95(110-92)99-91(109-96)87-79(68-74(8)104-87)81(101)69-75(61-55-49-31-25-19-13-5)63-57-51-45-35-29-23-17-11-3/h67-68,71-72,75-76H,9-66,69-70H2,1-8H3
InChIKeyNUGHBWFLDFAWHP-UHFFFAOYSA-N
MW1648.82 g/mol
LogP36.44
Rot. Bonds69

About 1-[5-methyl-2-[5-[5-[5-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecylthiophen-2-yl]-3-(3-octyltridecanoyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-3-yl]-3-octyltridecan-1-one

1-[5-methyl-2-[5-[5-[5-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecylthiophen-2-yl]-3-(3-octyltridecanoyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-3-yl]-3-octyltridecan-1-one (PubChem CID 121274376) has the molecular formula C96H150N4O2S8 and a molecular weight of 1648.82 g/mol. Its IUPAC name is 1-[5-methyl-2-[5-[5-[5-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecylthiophen-2-yl]-3-(3-octyltridecanoyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-3-yl]-3-octyltridecan-1-one.

Molecular Properties

Compound Name1-[5-methyl-2-[5-[5-[5-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecylthiophen-2-yl]-3-(3-octyltridecanoyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-3-yl]-3-octyltridecan-1-one
PubChem CID121274376
Molecular FormulaC96H150N4O2S8
Molecular Weight1648.82 g/mol
Exact Mass1646.95
IUPAC Name1-[5-methyl-2-[5-[5-[5-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecylthiophen-2-yl]-3-(3-octyltridecanoyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-3-yl]-3-octyltridecan-1-one
SMILESCCCCCCCCCCCCCCc1cc(C)sc1-c1nc2sc(-c3sc(-c4cc(C(=O)CC(CCCCCCCC)CCCCCCCCCC)c(-c5nc6sc(-c7sc(C)cc7C(=O)CC(CCCCCCCC)CCCCCCCCCC)nc6s5)s4)cc3CCCCCCCCCCCCCC)nc2s1
InChIInChI=1S/C96H150N4O2S8/c1-9-15-21-27-33-37-39-41-43-47-53-59-65-77-67-73(7)103-85(77)89-97-93-94(107-89)98-90(108-93)86-78(66-60-54-48-44-42-40-38-34-28-22-16-10-2)71-83(105-86)84-72-80(82(102)70-76(62-56-50-32-26-20-14-6)64-58-52-46-36-30-24-18-12-4)88(106-84)92-100-96-95(110-92)99-91(109-96)87-79(68-74(8)104-87)81(101)69-75(61-55-49-31-25-19-13-5)63-57-51-45-35-29-23-17-11-3/h67-68,71-72,75-76H,9-66,69-70H2,1-8H3
InChIKeyNUGHBWFLDFAWHP-UHFFFAOYSA-N
XLogP36.44
TPSA85.70 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds69
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001648.82
LogP ≤ 536.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 1-[5-methyl-2-[5-[5-[5-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecylthiophen-2-yl]-3-(3-octyltridecanoyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-3-yl]-3-octyltridecan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-methyl-2-[5-[5-[5-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecylthiophen-2-yl]-3-(3-octyltridecanoyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-3-yl]-3-octyltridecan-1-one?
The IUPAC name of 1-[5-methyl-2-[5-[5-[5-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecylthiophen-2-yl]-3-(3-octyltridecanoyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-3-yl]-3-octyltridecan-1-one (CID 121274376) is 1-[5-methyl-2-[5-[5-[5-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecylthiophen-2-yl]-3-(3-octyltridecanoyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-3-yl]-3-octyltridecan-1-one.
What is the SMILES notation for 1-[5-methyl-2-[5-[5-[5-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecylthiophen-2-yl]-3-(3-octyltridecanoyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-3-yl]-3-octyltridecan-1-one?
The canonical SMILES for 1-[5-methyl-2-[5-[5-[5-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecylthiophen-2-yl]-3-(3-octyltridecanoyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-3-yl]-3-octyltridecan-1-one is CCCCCCCCCCCCCCc1cc(C)sc1-c1nc2sc(-c3sc(-c4cc(C(=O)CC(CCCCCCCC)CCCCCCCCCC)c(-c5nc6sc(-c7sc(C)cc7C(=O)CC(CCCCCCCC)CCCCCCCCCC)nc6s5)s4)cc3CCCCCCCCCCCCCC)nc2s1.
What is the InChIKey of 1-[5-methyl-2-[5-[5-[5-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecylthiophen-2-yl]-3-(3-octyltridecanoyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-3-yl]-3-octyltridecan-1-one?
The InChIKey is NUGHBWFLDFAWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H150N4O2S8/c1-9-15-21-27-33-37-39-41-43-47-53-59-65-77-67-73(7)103-85(77)89-97-93-94(107-89)98-90(108-93)86-78(66-60-54-48-44-42-40-38-34-28-22-16-10-2)71-83(105-86)84-72-80(82(102)70-76(62-56-50-32-26-20-14-6)64-58-52-46-36-30-24-18-12-4)88(106-84)92-100-96-95(110-92)99-91(109-96)87-79(68-74(8)104-87)81(101)69-75(61-55-49-31-25-19-13-5)63-57-51-45-35-29-23-17-11-3/h67-68,71-72,75-76H,9-66,69-70H2,1-8H3.
What are the key properties of 1-[5-methyl-2-[5-[5-[5-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecylthiophen-2-yl]-3-(3-octyltridecanoyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-3-yl]-3-octyltridecan-1-one?
1-[5-methyl-2-[5-[5-[5-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecylthiophen-2-yl]-3-(3-octyltridecanoyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-3-yl]-3-octyltridecan-1-one has a molecular weight of 1648.82 g/mol, XLogP of 36.44, 69 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methyl-2-[5-[5-[5-[2-(5-methyl-3-tetradecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-4-tetradecylthiophen-2-yl]-3-(3-octyltridecanoyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-3-yl]-3-octyltridecan-1-one is sourced from PubChem (CID 121274376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).