[3-dodecyl-5-[11-(4-dodecyl-5-trimethylstannylthiophen-2-yl)-5,12-di(heptadecyl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]thiophen-2-yl]-trimethylstannane

C82H140S6Sn2 — CID 140732763

IUPAC[3-dodecyl-5-[11-(4-dodecyl-5-trimethylstannylthiophen-2-yl)-5,12-di(heptadecyl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]thiophen-2-yl]-trimethylstannane
SMILESCCCCCCCCCCCCCCCCCc1c(-c2cc(CCCCCCCCCCCC)c([Sn](C)(C)C)s2)sc2c1sc1c3sc(-c4cc(CCCCCCCCCCCC)c([Sn](C)(C)C)s4)c(CCCCCCCCCCCCCCCCC)c3sc21
InChIInChI=1S/C76H122S6.6CH3.2Sn/c1-5-9-13-17-21-25-29-31-33-35-37-41-45-49-53-57-65-69(67-59-63(61-77-67)55-51-47-43-39-27-23-19-15-11-7-3)79-73-71(65)81-76-74-72(82-75(73)76)66(58-54-50-46-42-38-36-34-32-30-26-22-18-14-10-6-2)70(80-74)68-60-64(62-78-68)56-52-48-44-40-28-24-20-16-12-8-4;;;;;;;;/h59-60H,5-58H2,1-4H3;6*1H3;;
InChIKeyUTMSHJUYCDKALL-UHFFFAOYSA-N
MW1555.85 g/mol
LogP31.69
Rot. Bonds58

About [3-dodecyl-5-[11-(4-dodecyl-5-trimethylstannylthiophen-2-yl)-5,12-di(heptadecyl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]thiophen-2-yl]-trimethylstannane

[3-dodecyl-5-[11-(4-dodecyl-5-trimethylstannylthiophen-2-yl)-5,12-di(heptadecyl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]thiophen-2-yl]-trimethylstannane (PubChem CID 140732763) has the molecular formula C82H140S6Sn2 and a molecular weight of 1555.85 g/mol. Its IUPAC name is [3-dodecyl-5-[11-(4-dodecyl-5-trimethylstannylthiophen-2-yl)-5,12-di(heptadecyl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]thiophen-2-yl]-trimethylstannane.

Molecular Properties

Compound Name[3-dodecyl-5-[11-(4-dodecyl-5-trimethylstannylthiophen-2-yl)-5,12-di(heptadecyl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]thiophen-2-yl]-trimethylstannane
PubChem CID140732763
Molecular FormulaC82H140S6Sn2
Molecular Weight1555.85 g/mol
Exact Mass1556.73
IUPAC Name[3-dodecyl-5-[11-(4-dodecyl-5-trimethylstannylthiophen-2-yl)-5,12-di(heptadecyl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]thiophen-2-yl]-trimethylstannane
SMILESCCCCCCCCCCCCCCCCCc1c(-c2cc(CCCCCCCCCCCC)c([Sn](C)(C)C)s2)sc2c1sc1c3sc(-c4cc(CCCCCCCCCCCC)c([Sn](C)(C)C)s4)c(CCCCCCCCCCCCCCCCC)c3sc21
InChIInChI=1S/C76H122S6.6CH3.2Sn/c1-5-9-13-17-21-25-29-31-33-35-37-41-45-49-53-57-65-69(67-59-63(61-77-67)55-51-47-43-39-27-23-19-15-11-7-3)79-73-71(65)81-76-74-72(82-75(73)76)66(58-54-50-46-42-38-36-34-32-30-26-22-18-14-10-6-2)70(80-74)68-60-64(62-78-68)56-52-48-44-40-28-24-20-16-12-8-4;;;;;;;;/h59-60H,5-58H2,1-4H3;6*1H3;;
InChIKeyUTMSHJUYCDKALL-UHFFFAOYSA-N
XLogP31.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds58
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001555.85
LogP ≤ 531.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-dodecyl-5-[11-(4-dodecyl-5-trimethylstannylthiophen-2-yl)-5,12-di(heptadecyl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]thiophen-2-yl]-trimethylstannane with MolForge

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Related Compounds

trimethyl-(3-octyl-5-trimethylstannylthiophen-2-yl)stannane
CID 154725648
4-methyl-11-[5-[5-[5-(5-methyl-3-tridecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4-tridecylthiophen-2-yl]-5,12-di(tridecyl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene
CID 58084273
5,12-di(heptadecyl)-4-[4-heptadecyl-5-[5-[5-(3-heptadecyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-11-methyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene
CID 58084266
5,12-bis(5-octylpentadecyl)-4,11-dithiophen-2-yl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene;methane
CID 159864957
2,5-bis(4,5-dimethylthiophen-2-yl)-3,4-dihexylthiophene
CID 58730139
[5-[3,4-dioctyl-5-(5-trimethylstannylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-trimethylstannane
CID 153302217
[4-hexyl-5-[5-(3-hexyl-5-trimethylstannylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-trimethylstannane
CID 170898127
4-[5-[5,12-di(heptadecyl)-11-(5-methylthiophen-2-yl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]thiophen-2-yl]-1,2,5-trimethylpyrrolo[3,4-c]pyrrole-3,6-dione
CID 163562149
4,10-bis(5-bromo-4-dodecylthiophen-2-yl)-5,9-didodecyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-one
CID 87158309
3-hexyl-2-[4-hexyl-5-[4-hexyl-5-(4-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophene
CID 58239839
1,6-didecyl-7-methyl-2-(5-methylthiophen-2-yl)-[1]benzothiolo[7,6-g][1]benzothiole
CID 90352310
3-heptyl-7-hexyl-4,6-dimethyldibenzothiophene
CID 118460566

Frequently Asked Questions

What is the IUPAC name of [3-dodecyl-5-[11-(4-dodecyl-5-trimethylstannylthiophen-2-yl)-5,12-di(heptadecyl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]thiophen-2-yl]-trimethylstannane?
The IUPAC name of [3-dodecyl-5-[11-(4-dodecyl-5-trimethylstannylthiophen-2-yl)-5,12-di(heptadecyl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]thiophen-2-yl]-trimethylstannane (CID 140732763) is [3-dodecyl-5-[11-(4-dodecyl-5-trimethylstannylthiophen-2-yl)-5,12-di(heptadecyl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]thiophen-2-yl]-trimethylstannane.
What is the SMILES notation for [3-dodecyl-5-[11-(4-dodecyl-5-trimethylstannylthiophen-2-yl)-5,12-di(heptadecyl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]thiophen-2-yl]-trimethylstannane?
The canonical SMILES for [3-dodecyl-5-[11-(4-dodecyl-5-trimethylstannylthiophen-2-yl)-5,12-di(heptadecyl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]thiophen-2-yl]-trimethylstannane is CCCCCCCCCCCCCCCCCc1c(-c2cc(CCCCCCCCCCCC)c([Sn](C)(C)C)s2)sc2c1sc1c3sc(-c4cc(CCCCCCCCCCCC)c([Sn](C)(C)C)s4)c(CCCCCCCCCCCCCCCCC)c3sc21.
What is the InChIKey of [3-dodecyl-5-[11-(4-dodecyl-5-trimethylstannylthiophen-2-yl)-5,12-di(heptadecyl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]thiophen-2-yl]-trimethylstannane?
The InChIKey is UTMSHJUYCDKALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H122S6.6CH3.2Sn/c1-5-9-13-17-21-25-29-31-33-35-37-41-45-49-53-57-65-69(67-59-63(61-77-67)55-51-47-43-39-27-23-19-15-11-7-3)79-73-71(65)81-76-74-72(82-75(73)76)66(58-54-50-46-42-38-36-34-32-30-26-22-18-14-10-6-2)70(80-74)68-60-64(62-78-68)56-52-48-44-40-28-24-20-16-12-8-4;;;;;;;;/h59-60H,5-58H2,1-4H3;6*1H3;;.
What are the key properties of [3-dodecyl-5-[11-(4-dodecyl-5-trimethylstannylthiophen-2-yl)-5,12-di(heptadecyl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]thiophen-2-yl]-trimethylstannane?
[3-dodecyl-5-[11-(4-dodecyl-5-trimethylstannylthiophen-2-yl)-5,12-di(heptadecyl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]thiophen-2-yl]-trimethylstannane has a molecular weight of 1555.85 g/mol, XLogP of 31.69, 58 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-dodecyl-5-[11-(4-dodecyl-5-trimethylstannylthiophen-2-yl)-5,12-di(heptadecyl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]thiophen-2-yl]-trimethylstannane is sourced from PubChem (CID 140732763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).