1,4-bis[4-hexyl-5-[5-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thieno[3,4-d]pyridazine

C64H72N2S9 — CID 58273783

IUPAC1,4-bis[4-hexyl-5-[5-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thieno[3,4-d]pyridazine
SMILESCCCCCCc1cc(C)sc1-c1ccc(-c2ccc(-c3sc(-c4nnc(-c5cc(CCCCCC)c(-c6ccc(-c7ccc(-c8sc(C)cc8CCCCCC)s7)s6)s5)c5cscc45)cc3CCCCCC)s2)s1
InChIInChI=1S/C64H72N2S9/c1-7-11-15-19-23-43-35-41(5)68-61(43)53-31-27-49(70-53)51-29-33-55(72-51)63-45(25-21-17-13-9-3)37-57(74-63)59-47-39-67-40-48(47)60(66-65-59)58-38-46(26-22-18-14-10-4)64(75-58)56-34-30-52(73-56)50-28-32-54(71-50)62-44(36-42(6)69-62)24-20-16-12-8-2/h27-40H,7-26H2,1-6H3
InChIKeyDSAIDEWDFYCQJY-UHFFFAOYSA-N
MW1157.90 g/mol
LogP24.63
Rot. Bonds28

About 1,4-bis[4-hexyl-5-[5-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thieno[3,4-d]pyridazine

1,4-bis[4-hexyl-5-[5-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thieno[3,4-d]pyridazine (PubChem CID 58273783) has the molecular formula C64H72N2S9 and a molecular weight of 1157.90 g/mol. Its IUPAC name is 1,4-bis[4-hexyl-5-[5-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thieno[3,4-d]pyridazine.

Molecular Properties

Compound Name1,4-bis[4-hexyl-5-[5-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thieno[3,4-d]pyridazine
PubChem CID58273783
Molecular FormulaC64H72N2S9
Molecular Weight1157.90 g/mol
Exact Mass1156.32
IUPAC Name1,4-bis[4-hexyl-5-[5-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thieno[3,4-d]pyridazine
SMILESCCCCCCc1cc(C)sc1-c1ccc(-c2ccc(-c3sc(-c4nnc(-c5cc(CCCCCC)c(-c6ccc(-c7ccc(-c8sc(C)cc8CCCCCC)s7)s6)s5)c5cscc45)cc3CCCCCC)s2)s1
InChIInChI=1S/C64H72N2S9/c1-7-11-15-19-23-43-35-41(5)68-61(43)53-31-27-49(70-53)51-29-33-55(72-51)63-45(25-21-17-13-9-3)37-57(74-63)59-47-39-67-40-48(47)60(66-65-59)58-38-46(26-22-18-14-10-4)64(75-58)56-34-30-52(73-56)50-28-32-54(71-50)62-44(36-42(6)69-62)24-20-16-12-8-2/h27-40H,7-26H2,1-6H3
InChIKeyDSAIDEWDFYCQJY-UHFFFAOYSA-N
XLogP24.63
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds28
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001157.90
LogP ≤ 524.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1,4-bis[4-hexyl-5-[5-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thieno[3,4-d]pyridazine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[4-hexyl-5-[5-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thieno[3,4-d]pyridazine?
The IUPAC name of 1,4-bis[4-hexyl-5-[5-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thieno[3,4-d]pyridazine (CID 58273783) is 1,4-bis[4-hexyl-5-[5-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thieno[3,4-d]pyridazine.
What is the SMILES notation for 1,4-bis[4-hexyl-5-[5-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thieno[3,4-d]pyridazine?
The canonical SMILES for 1,4-bis[4-hexyl-5-[5-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thieno[3,4-d]pyridazine is CCCCCCc1cc(C)sc1-c1ccc(-c2ccc(-c3sc(-c4nnc(-c5cc(CCCCCC)c(-c6ccc(-c7ccc(-c8sc(C)cc8CCCCCC)s7)s6)s5)c5cscc45)cc3CCCCCC)s2)s1.
What is the InChIKey of 1,4-bis[4-hexyl-5-[5-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thieno[3,4-d]pyridazine?
The InChIKey is DSAIDEWDFYCQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H72N2S9/c1-7-11-15-19-23-43-35-41(5)68-61(43)53-31-27-49(70-53)51-29-33-55(72-51)63-45(25-21-17-13-9-3)37-57(74-63)59-47-39-67-40-48(47)60(66-65-59)58-38-46(26-22-18-14-10-4)64(75-58)56-34-30-52(73-56)50-28-32-54(71-50)62-44(36-42(6)69-62)24-20-16-12-8-2/h27-40H,7-26H2,1-6H3.
What are the key properties of 1,4-bis[4-hexyl-5-[5-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thieno[3,4-d]pyridazine?
1,4-bis[4-hexyl-5-[5-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thieno[3,4-d]pyridazine has a molecular weight of 1157.90 g/mol, XLogP of 24.63, 28 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[4-hexyl-5-[5-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thieno[3,4-d]pyridazine is sourced from PubChem (CID 58273783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).