methyl 2-[2,5-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-4-(methylperoxymethyl)phenyl]acetate

C39H46O4S4 — CID 89155123

IUPACmethyl 2-[2,5-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-4-(methylperoxymethyl)phenyl]acetate
SMILESCCCCCCc1ccc(-c2ccc(-c3cc(CC(=O)OC)c(-c4ccc(-c5ccc(CCCCCC)s5)s4)cc3COOC)s2)s1
InChIInChI=1S/C39H46O4S4/c1-5-7-9-11-13-29-15-17-35(44-29)37-21-19-33(46-37)31-24-28(26-43-42-4)32(23-27(31)25-39(40)41-3)34-20-22-38(47-34)36-18-16-30(45-36)14-12-10-8-6-2/h15-24H,5-14,25-26H2,1-4H3
InChIKeyBGDMSSGMUYSODD-UHFFFAOYSA-N
MW707.06 g/mol
LogP12.64
Rot. Bonds19

About methyl 2-[2,5-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-4-(methylperoxymethyl)phenyl]acetate

methyl 2-[2,5-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-4-(methylperoxymethyl)phenyl]acetate (PubChem CID 89155123) has the molecular formula C39H46O4S4 and a molecular weight of 707.06 g/mol. Its IUPAC name is methyl 2-[2,5-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-4-(methylperoxymethyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2,5-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-4-(methylperoxymethyl)phenyl]acetate
PubChem CID89155123
Molecular FormulaC39H46O4S4
Molecular Weight707.06 g/mol
Exact Mass706.23
IUPAC Namemethyl 2-[2,5-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-4-(methylperoxymethyl)phenyl]acetate
SMILESCCCCCCc1ccc(-c2ccc(-c3cc(CC(=O)OC)c(-c4ccc(-c5ccc(CCCCCC)s5)s4)cc3COOC)s2)s1
InChIInChI=1S/C39H46O4S4/c1-5-7-9-11-13-29-15-17-35(44-29)37-21-19-33(46-37)31-24-28(26-43-42-4)32(23-27(31)25-39(40)41-3)34-20-22-38(47-34)36-18-16-30(45-36)14-12-10-8-6-2/h15-24H,5-14,25-26H2,1-4H3
InChIKeyBGDMSSGMUYSODD-UHFFFAOYSA-N
XLogP12.64
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.06
LogP ≤ 512.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2,5-bis(5-hexylthiophen-2-yl)benzene-1,4-dicarboxylate
CID 67094697
2-dodecyl-5-[5-[5-[5-[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 24746397
2,5-bis(5-hexylthiophen-2-yl)terephthalic acid
CID 67094583
3-(5-dodecylthiophen-2-yl)-2-[5-[5-[3-(5-dodecylthiophen-2-yl)-5-methylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylthiophene
CID 58825513
2-dodecyl-5-[5-[2,3,4,5,6-pentakis[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]thiophene
CID 101109939
S-[6-[5-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]hexyl] ethanethioate
CID 101498885
2,5-bis(5-octylthiophen-2-yl)thieno[3,2-b]thiophene
CID 71014668
sodium;(5-hexylthiophen-2-yl)boronic acid;methyl 2,5-dibromo-4-(formyloxymethyl)benzoate;methyl 4-(formyloxymethyl)-2,5-bis(5-hexylthiophen-2-yl)benzoate;hydroxide
CID 158408772
5-[5-[3,5-bis[5-[4,5-bis(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]phenyl]thiophen-2-yl]-2,3-bis(5-hexylthiophen-2-yl)thiophene
CID 101383474
4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-7-[5-[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
CID 102170175
4,10-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 86020599
2-hexyl-5-[5-[5-[4-[4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]phenoxy]phenyl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 59288478

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2,5-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-4-(methylperoxymethyl)phenyl]acetate?
The IUPAC name of methyl 2-[2,5-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-4-(methylperoxymethyl)phenyl]acetate (CID 89155123) is methyl 2-[2,5-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-4-(methylperoxymethyl)phenyl]acetate.
What is the SMILES notation for methyl 2-[2,5-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-4-(methylperoxymethyl)phenyl]acetate?
The canonical SMILES for methyl 2-[2,5-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-4-(methylperoxymethyl)phenyl]acetate is CCCCCCc1ccc(-c2ccc(-c3cc(CC(=O)OC)c(-c4ccc(-c5ccc(CCCCCC)s5)s4)cc3COOC)s2)s1.
What is the InChIKey of methyl 2-[2,5-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-4-(methylperoxymethyl)phenyl]acetate?
The InChIKey is BGDMSSGMUYSODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46O4S4/c1-5-7-9-11-13-29-15-17-35(44-29)37-21-19-33(46-37)31-24-28(26-43-42-4)32(23-27(31)25-39(40)41-3)34-20-22-38(47-34)36-18-16-30(45-36)14-12-10-8-6-2/h15-24H,5-14,25-26H2,1-4H3.
What are the key properties of methyl 2-[2,5-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-4-(methylperoxymethyl)phenyl]acetate?
methyl 2-[2,5-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-4-(methylperoxymethyl)phenyl]acetate has a molecular weight of 707.06 g/mol, XLogP of 12.64, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2,5-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-4-(methylperoxymethyl)phenyl]acetate is sourced from PubChem (CID 89155123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).