[4,8-bis(5-hexylfuran-2-yl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane

C36H50O2S2Sn2 — CID 177391534

IUPAC[4,8-bis(5-hexylfuran-2-yl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane
SMILESCCCCCCc1ccc(-c2c3cc([Sn](C)(C)C)sc3c(-c3ccc(CCCCCC)o3)c3cc([Sn](C)(C)C)sc23)o1
InChIInChI=1S/C30H32O2S2.6CH3.2Sn/c1-3-5-7-9-11-21-13-15-25(31-21)27-23-17-19-34-30(23)28(24-18-20-33-29(24)27)26-16-14-22(32-26)12-10-8-6-4-2;;;;;;;;/h13-18H,3-12H2,1-2H3;6*1H3;;
InChIKeyILNREPYIGGRYSE-UHFFFAOYSA-N
MW816.35 g/mol
LogP11.97
Rot. Bonds14

About [4,8-bis(5-hexylfuran-2-yl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane

[4,8-bis(5-hexylfuran-2-yl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane (PubChem CID 177391534) has the molecular formula C36H50O2S2Sn2 and a molecular weight of 816.35 g/mol. Its IUPAC name is [4,8-bis(5-hexylfuran-2-yl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane.

Molecular Properties

Compound Name[4,8-bis(5-hexylfuran-2-yl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane
PubChem CID177391534
Molecular FormulaC36H50O2S2Sn2
Molecular Weight816.35 g/mol
Exact Mass818.13
IUPAC Name[4,8-bis(5-hexylfuran-2-yl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane
SMILESCCCCCCc1ccc(-c2c3cc([Sn](C)(C)C)sc3c(-c3ccc(CCCCCC)o3)c3cc([Sn](C)(C)C)sc23)o1
InChIInChI=1S/C30H32O2S2.6CH3.2Sn/c1-3-5-7-9-11-21-13-15-25(31-21)27-23-17-19-34-30(23)28(24-18-20-33-29(24)27)26-16-14-22(32-26)12-10-8-6-4-2;;;;;;;;/h13-18H,3-12H2,1-2H3;6*1H3;;
InChIKeyILNREPYIGGRYSE-UHFFFAOYSA-N
XLogP11.97
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.35
LogP ≤ 511.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4,8-dioctyl-2-trimethylstannylthieno[3,2-f][1]benzothiol-6-yl)-trimethylstannane
CID 66653400
2-(6-bromohexyl)-5-[4-[5-(6-bromohexyl)furan-2-yl]-2,7-dimethylthieno[3,2-g][1]benzothiol-5-yl]furan
CID 122576752
(5-decylthiophen-2-yl)-trimethylstannane
CID 140863319
[4,8-bis(5-octan-3-ylthiophen-2-yl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane
CID 131697925
4-(5-hexylfuran-2-yl)benzene-1,2-diol
CID 24871715
trimethyl-(3-octyl-5-trimethylstannylthiophen-2-yl)stannane
CID 154725648
trimethyl-[methyl-[6-[5-[4-[5-[6-[methyl-bis(trimethylsilyloxy)silyl]hexyl]thiophen-2-yl]-2,6-bis(trimethylstannyl)thieno[2,3-f][1]benzothiol-8-yl]thiophen-2-yl]hexyl]-trimethylsilyloxysilyl]oxysilane
CID 176786497
[4-hexyl-5-[5-(3-hexyl-5-trimethylstannylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-trimethylstannane
CID 170898127
bis(5-octadecylfuran-2-yl)iodanium
CID 139729189
6,19-bis(5-octylfuran-2-yl)-7,18,27-trithia-3,9,16,22-tetrazaoctacyclo[22.2.1.03,10.04,8.011,26.014,25.015,22.017,21]heptacosa-1(26),4(8),5,9,11,13,15,17(21),19,24-decaene-2,23-dione
CID 153316184
[5-(5-icosylthiophen-2-yl)thiophen-2-yl]-trimethylstannane
CID 24744286
trimethyl-[6-methyl-4,8-bis(3-pentylundecyl)thieno[2,3-f][1]benzothiol-2-yl]stannane
CID 158936698

Frequently Asked Questions

What is the IUPAC name of [4,8-bis(5-hexylfuran-2-yl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane?
The IUPAC name of [4,8-bis(5-hexylfuran-2-yl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane (CID 177391534) is [4,8-bis(5-hexylfuran-2-yl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane.
What is the SMILES notation for [4,8-bis(5-hexylfuran-2-yl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane?
The canonical SMILES for [4,8-bis(5-hexylfuran-2-yl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane is CCCCCCc1ccc(-c2c3cc([Sn](C)(C)C)sc3c(-c3ccc(CCCCCC)o3)c3cc([Sn](C)(C)C)sc23)o1.
What is the InChIKey of [4,8-bis(5-hexylfuran-2-yl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane?
The InChIKey is ILNREPYIGGRYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32O2S2.6CH3.2Sn/c1-3-5-7-9-11-21-13-15-25(31-21)27-23-17-19-34-30(23)28(24-18-20-33-29(24)27)26-16-14-22(32-26)12-10-8-6-4-2;;;;;;;;/h13-18H,3-12H2,1-2H3;6*1H3;;.
What are the key properties of [4,8-bis(5-hexylfuran-2-yl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane?
[4,8-bis(5-hexylfuran-2-yl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane has a molecular weight of 816.35 g/mol, XLogP of 11.97, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4,8-bis(5-hexylfuran-2-yl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane is sourced from PubChem (CID 177391534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).