trimethyl-[6-methyl-4,8-bis(3-pentylundecyl)thieno[2,3-f][1]benzothiol-2-yl]stannane

C46H80S2Sn — CID 158936698

IUPACtrimethyl-[6-methyl-4,8-bis(3-pentylundecyl)thieno[2,3-f][1]benzothiol-2-yl]stannane
SMILESCCCCCCCCC(CCCCC)CCc1c2cc([Sn](C)(C)C)sc2c(CCC(CCCCC)CCCCCCCC)c2cc(C)sc12
InChIInChI=1S/C43H71S2.3CH3.Sn/c1-6-10-14-16-18-22-26-36(24-20-12-8-3)28-30-38-40-32-33-44-42(40)39(41-34-35(5)45-43(38)41)31-29-37(25-21-13-9-4)27-23-19-17-15-11-7-2;;;;/h32,34,36-37H,6-31H2,1-5H3;3*1H3;
InChIKeyDJBQIPWOSOTNRS-UHFFFAOYSA-N
MW815.99 g/mol
LogP16.73
Rot. Bonds29

About trimethyl-[6-methyl-4,8-bis(3-pentylundecyl)thieno[2,3-f][1]benzothiol-2-yl]stannane

trimethyl-[6-methyl-4,8-bis(3-pentylundecyl)thieno[2,3-f][1]benzothiol-2-yl]stannane (PubChem CID 158936698) has the molecular formula C46H80S2Sn and a molecular weight of 815.99 g/mol. Its IUPAC name is trimethyl-[6-methyl-4,8-bis(3-pentylundecyl)thieno[2,3-f][1]benzothiol-2-yl]stannane.

Molecular Properties

Compound Nametrimethyl-[6-methyl-4,8-bis(3-pentylundecyl)thieno[2,3-f][1]benzothiol-2-yl]stannane
PubChem CID158936698
Molecular FormulaC46H80S2Sn
Molecular Weight815.99 g/mol
Exact Mass816.47
IUPAC Nametrimethyl-[6-methyl-4,8-bis(3-pentylundecyl)thieno[2,3-f][1]benzothiol-2-yl]stannane
SMILESCCCCCCCCC(CCCCC)CCc1c2cc([Sn](C)(C)C)sc2c(CCC(CCCCC)CCCCCCCC)c2cc(C)sc12
InChIInChI=1S/C43H71S2.3CH3.Sn/c1-6-10-14-16-18-22-26-36(24-20-12-8-3)28-30-38-40-32-33-44-42(40)39(41-34-35(5)45-43(38)41)31-29-37(25-21-13-9-4)27-23-19-17-15-11-7-2;;;;/h32,34,36-37H,6-31H2,1-5H3;3*1H3;
InChIKeyDJBQIPWOSOTNRS-UHFFFAOYSA-N
XLogP16.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds29
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.99
LogP ≤ 516.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze trimethyl-[6-methyl-4,8-bis(3-pentylundecyl)thieno[2,3-f][1]benzothiol-2-yl]stannane with MolForge

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Related Compounds

(4,8-dioctyl-2-trimethylstannylthieno[3,2-f][1]benzothiol-6-yl)-trimethylstannane
CID 66653400
[4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-trimethylstannane
CID 58568477
(5-dec-1-en-3-yl-4-iodo-2-trimethylstannylthieno[3,2-g][1]benzothiol-7-yl)-trimethylstannane
CID 163705261
9,19-bis(2-hexyldecyl)-6,16-bis(trimethylstannyl)-5,15-dithia-9,19-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-10,20-dione
CID 153324554
2,6-dibromo-4,8-didecylthieno[2,3-f][1]benzothiole
CID 68810648
[4,8-bis(5-octan-3-ylthiophen-2-yl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane
CID 131697925
5-[5-[4,8-bis(2-decyltetradecyl)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-4-hexylthiophen-2-yl]-2-(4-hexyl-5-methylthiophen-2-yl)pyrrolo[3,2-b]pyrrole-3,6-dione
CID 122663866
[4,8-bis(5-hexylfuran-2-yl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane
CID 177391534
14,15-bis(2-ethylhexoxy)-4,9-dimethyl-5,8-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaene
CID 90361979
trimethyl-(3-octyl-5-trimethylstannylthiophen-2-yl)stannane
CID 154725648
trimethyl-[7-methyl-4,5-bis(5-methylthiophen-2-yl)thieno[3,2-e][1]benzothiol-2-yl]stannane
CID 157481440
11-pentylheptacosane
CID 91575569

Frequently Asked Questions

What is the IUPAC name of trimethyl-[6-methyl-4,8-bis(3-pentylundecyl)thieno[2,3-f][1]benzothiol-2-yl]stannane?
The IUPAC name of trimethyl-[6-methyl-4,8-bis(3-pentylundecyl)thieno[2,3-f][1]benzothiol-2-yl]stannane (CID 158936698) is trimethyl-[6-methyl-4,8-bis(3-pentylundecyl)thieno[2,3-f][1]benzothiol-2-yl]stannane.
What is the SMILES notation for trimethyl-[6-methyl-4,8-bis(3-pentylundecyl)thieno[2,3-f][1]benzothiol-2-yl]stannane?
The canonical SMILES for trimethyl-[6-methyl-4,8-bis(3-pentylundecyl)thieno[2,3-f][1]benzothiol-2-yl]stannane is CCCCCCCCC(CCCCC)CCc1c2cc([Sn](C)(C)C)sc2c(CCC(CCCCC)CCCCCCCC)c2cc(C)sc12.
What is the InChIKey of trimethyl-[6-methyl-4,8-bis(3-pentylundecyl)thieno[2,3-f][1]benzothiol-2-yl]stannane?
The InChIKey is DJBQIPWOSOTNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H71S2.3CH3.Sn/c1-6-10-14-16-18-22-26-36(24-20-12-8-3)28-30-38-40-32-33-44-42(40)39(41-34-35(5)45-43(38)41)31-29-37(25-21-13-9-4)27-23-19-17-15-11-7-2;;;;/h32,34,36-37H,6-31H2,1-5H3;3*1H3;.
What are the key properties of trimethyl-[6-methyl-4,8-bis(3-pentylundecyl)thieno[2,3-f][1]benzothiol-2-yl]stannane?
trimethyl-[6-methyl-4,8-bis(3-pentylundecyl)thieno[2,3-f][1]benzothiol-2-yl]stannane has a molecular weight of 815.99 g/mol, XLogP of 16.73, 29 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[6-methyl-4,8-bis(3-pentylundecyl)thieno[2,3-f][1]benzothiol-2-yl]stannane is sourced from PubChem (CID 158936698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).