benzyl 3-dodecyl-5-[3-dodecyl-5-[3-dodecyl-5-[3-dodecyl-5-[3-dodecyl-5-(3-dodecyl-5-iodothiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate

C104H163IO2S6 — CID 135079304

IUPACbenzyl 3-dodecyl-5-[3-dodecyl-5-[3-dodecyl-5-[3-dodecyl-5-[3-dodecyl-5-(3-dodecyl-5-iodothiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate
SMILESCCCCCCCCCCCCc1cc(-c2sc(-c3sc(-c4sc(-c5sc(-c6sc(I)cc6CCCCCCCCCCCC)cc5CCCCCCCCCCCC)cc4CCCCCCCCCCCC)cc3CCCCCCCCCCCC)cc2CCCCCCCCCCCC)sc1C(=O)OCc1ccccc1
InChIInChI=1S/C104H163IO2S6/c1-7-13-19-25-31-37-43-49-55-64-72-86-78-92(108-99(86)93-80-88(74-66-57-51-45-39-33-27-21-15-9-3)101(110-93)95-82-90(76-68-59-53-47-41-35-29-23-17-11-5)103(112-95)104(106)107-84-85-70-62-61-63-71-85)98-87(73-65-56-50-44-38-32-26-20-14-8-2)79-94(109-98)100-89(75-67-58-52-46-40-34-28-22-16-10-4)81-96(111-100)102-91(83-97(105)113-102)77-69-60-54-48-42-36-30-24-18-12-6/h61-63,70-71,78-83H,7-60,64-69,72-77,84H2,1-6H3
InChIKeyKRCYENDOQZFMSX-UHFFFAOYSA-N
MW1764.75 g/mol
LogP39.13
Rot. Bonds74

About benzyl 3-dodecyl-5-[3-dodecyl-5-[3-dodecyl-5-[3-dodecyl-5-[3-dodecyl-5-(3-dodecyl-5-iodothiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate

benzyl 3-dodecyl-5-[3-dodecyl-5-[3-dodecyl-5-[3-dodecyl-5-[3-dodecyl-5-(3-dodecyl-5-iodothiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate (PubChem CID 135079304) has the molecular formula C104H163IO2S6 and a molecular weight of 1764.75 g/mol. Its IUPAC name is benzyl 3-dodecyl-5-[3-dodecyl-5-[3-dodecyl-5-[3-dodecyl-5-[3-dodecyl-5-(3-dodecyl-5-iodothiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Namebenzyl 3-dodecyl-5-[3-dodecyl-5-[3-dodecyl-5-[3-dodecyl-5-[3-dodecyl-5-(3-dodecyl-5-iodothiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate
PubChem CID135079304
Molecular FormulaC104H163IO2S6
Molecular Weight1764.75 g/mol
Exact Mass1763.00
IUPAC Namebenzyl 3-dodecyl-5-[3-dodecyl-5-[3-dodecyl-5-[3-dodecyl-5-[3-dodecyl-5-(3-dodecyl-5-iodothiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate
SMILESCCCCCCCCCCCCc1cc(-c2sc(-c3sc(-c4sc(-c5sc(-c6sc(I)cc6CCCCCCCCCCCC)cc5CCCCCCCCCCCC)cc4CCCCCCCCCCCC)cc3CCCCCCCCCCCC)cc2CCCCCCCCCCCC)sc1C(=O)OCc1ccccc1
InChIInChI=1S/C104H163IO2S6/c1-7-13-19-25-31-37-43-49-55-64-72-86-78-92(108-99(86)93-80-88(74-66-57-51-45-39-33-27-21-15-9-3)101(110-93)95-82-90(76-68-59-53-47-41-35-29-23-17-11-5)103(112-95)104(106)107-84-85-70-62-61-63-71-85)98-87(73-65-56-50-44-38-32-26-20-14-8-2)79-94(109-98)100-89(75-67-58-52-46-40-34-28-22-16-10-4)81-96(111-100)102-91(83-97(105)113-102)77-69-60-54-48-42-36-30-24-18-12-6/h61-63,70-71,78-83H,7-60,64-69,72-77,84H2,1-6H3
InChIKeyKRCYENDOQZFMSX-UHFFFAOYSA-N
XLogP39.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds74
Heavy Atoms113
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001764.75
LogP ≤ 539.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze benzyl 3-dodecyl-5-[3-dodecyl-5-[3-dodecyl-5-[3-dodecyl-5-[3-dodecyl-5-(3-dodecyl-5-iodothiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate with MolForge

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Related Compounds

benzyl 3-hexyl-5-(3-hexyl-5-iodothiophen-2-yl)thiophene-2-carboxylate
CID 11387782
benzyl 3-dodecyl-5-[3-dodecyl-5-[3-dodecyl-5-[3-dodecyl-5-[3-dodecyl-5-[3-dodecyl-5-[3-dodecyl-5-[3-dodecyl-5-(3-dodecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate
CID 100989971
benzyl 5-[5-[5-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-4-octylthiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate
CID 100915357
benzyl 2-[2,5-bis[4-octyl-5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-3-yl]acetate
CID 101055827
[3,5-bis[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]methyl 5-[5-[5-[5-[5-[3,5-bis[[3,5-bis(hydroxymethyl)phenoxy]methyl]phenyl]thiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate
CID 101263308
benzyl 4-hydroxy-2-methoxy-6-pentylbenzoate
CID 11088753
5-[5-[5-[5-[5-(5-carboxythiophen-2-yl)thiophen-2-yl]-4-decylthiophen-2-yl]-3-decylthiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylic acid
CID 100913776
dibenzyl 3-butylbenzene-1,2-dicarboxylate
CID 23615592
benzyl acetate;dodecane
CID 138609592
3-hexyl-2-[5-[5-[4-hexyl-5-[4-hexyl-5-[5-[5-(4-hexyl-5-phenylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-phenylthiophene
CID 59515125
5-decyl-2-(phenylmethoxycarbonylamino)thiophene-3-carboxylic acid
CID 22053835
2-(2-methylprop-2-enoyloxy)ethyl 5-[4-hexyl-5-[4-hexyl-5-[4-hexyl-5-[5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate
CID 58978180

Frequently Asked Questions

What is the IUPAC name of benzyl 3-dodecyl-5-[3-dodecyl-5-[3-dodecyl-5-[3-dodecyl-5-[3-dodecyl-5-(3-dodecyl-5-iodothiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate?
The IUPAC name of benzyl 3-dodecyl-5-[3-dodecyl-5-[3-dodecyl-5-[3-dodecyl-5-[3-dodecyl-5-(3-dodecyl-5-iodothiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate (CID 135079304) is benzyl 3-dodecyl-5-[3-dodecyl-5-[3-dodecyl-5-[3-dodecyl-5-[3-dodecyl-5-(3-dodecyl-5-iodothiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate.
What is the SMILES notation for benzyl 3-dodecyl-5-[3-dodecyl-5-[3-dodecyl-5-[3-dodecyl-5-[3-dodecyl-5-(3-dodecyl-5-iodothiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate?
The canonical SMILES for benzyl 3-dodecyl-5-[3-dodecyl-5-[3-dodecyl-5-[3-dodecyl-5-[3-dodecyl-5-(3-dodecyl-5-iodothiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate is CCCCCCCCCCCCc1cc(-c2sc(-c3sc(-c4sc(-c5sc(-c6sc(I)cc6CCCCCCCCCCCC)cc5CCCCCCCCCCCC)cc4CCCCCCCCCCCC)cc3CCCCCCCCCCCC)cc2CCCCCCCCCCCC)sc1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-dodecyl-5-[3-dodecyl-5-[3-dodecyl-5-[3-dodecyl-5-[3-dodecyl-5-(3-dodecyl-5-iodothiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate?
The InChIKey is KRCYENDOQZFMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C104H163IO2S6/c1-7-13-19-25-31-37-43-49-55-64-72-86-78-92(108-99(86)93-80-88(74-66-57-51-45-39-33-27-21-15-9-3)101(110-93)95-82-90(76-68-59-53-47-41-35-29-23-17-11-5)103(112-95)104(106)107-84-85-70-62-61-63-71-85)98-87(73-65-56-50-44-38-32-26-20-14-8-2)79-94(109-98)100-89(75-67-58-52-46-40-34-28-22-16-10-4)81-96(111-100)102-91(83-97(105)113-102)77-69-60-54-48-42-36-30-24-18-12-6/h61-63,70-71,78-83H,7-60,64-69,72-77,84H2,1-6H3.
What are the key properties of benzyl 3-dodecyl-5-[3-dodecyl-5-[3-dodecyl-5-[3-dodecyl-5-[3-dodecyl-5-(3-dodecyl-5-iodothiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate?
benzyl 3-dodecyl-5-[3-dodecyl-5-[3-dodecyl-5-[3-dodecyl-5-[3-dodecyl-5-(3-dodecyl-5-iodothiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate has a molecular weight of 1764.75 g/mol, XLogP of 39.13, 74 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-dodecyl-5-[3-dodecyl-5-[3-dodecyl-5-[3-dodecyl-5-[3-dodecyl-5-(3-dodecyl-5-iodothiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate is sourced from PubChem (CID 135079304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).