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

C40H58S4Sn2 — CID 131697925

IUPAC[4,8-bis(5-octan-3-ylthiophen-2-yl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane
SMILESCCCCCC(CC)c1ccc(-c2c3cc([Sn](C)(C)C)sc3c(-c3ccc(C(CC)CCCCC)s3)c3cc([Sn](C)(C)C)sc23)s1
InChIInChI=1S/C34H40S4.6CH3.2Sn/c1-5-9-11-13-23(7-3)27-15-17-29(37-27)31-25-19-21-36-34(25)32(26-20-22-35-33(26)31)30-18-16-28(38-30)24(8-4)14-12-10-6-2;;;;;;;;/h15-20,23-24H,5-14H2,1-4H3;6*1H3;;
InChIKeyIVRBLVVDHKACMB-UHFFFAOYSA-N
MW904.59 g/mol
LogP14.81
Rot. Bonds16

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

[4,8-bis(5-octan-3-ylthiophen-2-yl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane (PubChem CID 131697925) has the molecular formula C40H58S4Sn2 and a molecular weight of 904.59 g/mol. Its IUPAC name is [4,8-bis(5-octan-3-ylthiophen-2-yl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane.

Molecular Properties

Compound Name[4,8-bis(5-octan-3-ylthiophen-2-yl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane
PubChem CID131697925
Molecular FormulaC40H58S4Sn2
Molecular Weight904.59 g/mol
Exact Mass906.15
IUPAC Name[4,8-bis(5-octan-3-ylthiophen-2-yl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane
SMILESCCCCCC(CC)c1ccc(-c2c3cc([Sn](C)(C)C)sc3c(-c3ccc(C(CC)CCCCC)s3)c3cc([Sn](C)(C)C)sc23)s1
InChIInChI=1S/C34H40S4.6CH3.2Sn/c1-5-9-11-13-23(7-3)27-15-17-29(37-27)31-25-19-21-36-34(25)32(26-20-22-35-33(26)31)30-18-16-28(38-30)24(8-4)14-12-10-6-2;;;;;;;;/h15-20,23-24H,5-14H2,1-4H3;6*1H3;;
InChIKeyIVRBLVVDHKACMB-UHFFFAOYSA-N
XLogP14.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500904.59
LogP ≤ 514.81
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

2-dodecan-3-yl-5-(5-dodecan-3-ylthiophen-2-yl)thiophene
CID 67534998
2,5-di(octan-3-yl)thiophene
CID 151127806
[4,8-bis(5-ethylthiophen-2-yl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane
CID 177425963
2,5-bis[5-[5-[5-[5-(5-nonadecan-9-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 135005984
2,5-bis[5-[5-[5-(5-nonadecan-9-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 135005982
[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-2-trimethylstannylthieno[2,3-f][1]benzothiol-7-yl]-trimethylstannane
CID 177402550
[4,8-bis(5-hexylfuran-2-yl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane
CID 177391534
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
2,6-dibromo-4,8-bis[5-(2-ethyloctyl)thiophen-2-yl]thieno[2,3-f][1]benzothiole
CID 155668259
trimethyl-[7-methyl-4,5-bis(5-methylthiophen-2-yl)thieno[3,2-e][1]benzothiol-2-yl]stannane
CID 157481440
(4,8-dioctyl-2-trimethylstannylthieno[3,2-f][1]benzothiol-6-yl)-trimethylstannane
CID 66653400
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-octan-3-ylthiophen-2-yl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane?
The IUPAC name of [4,8-bis(5-octan-3-ylthiophen-2-yl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane (CID 131697925) is [4,8-bis(5-octan-3-ylthiophen-2-yl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane.
What is the SMILES notation for [4,8-bis(5-octan-3-ylthiophen-2-yl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane?
The canonical SMILES for [4,8-bis(5-octan-3-ylthiophen-2-yl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane is CCCCCC(CC)c1ccc(-c2c3cc([Sn](C)(C)C)sc3c(-c3ccc(C(CC)CCCCC)s3)c3cc([Sn](C)(C)C)sc23)s1.
What is the InChIKey of [4,8-bis(5-octan-3-ylthiophen-2-yl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane?
The InChIKey is IVRBLVVDHKACMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40S4.6CH3.2Sn/c1-5-9-11-13-23(7-3)27-15-17-29(37-27)31-25-19-21-36-34(25)32(26-20-22-35-33(26)31)30-18-16-28(38-30)24(8-4)14-12-10-6-2;;;;;;;;/h15-20,23-24H,5-14H2,1-4H3;6*1H3;;.
What are the key properties of [4,8-bis(5-octan-3-ylthiophen-2-yl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane?
[4,8-bis(5-octan-3-ylthiophen-2-yl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane has a molecular weight of 904.59 g/mol, XLogP of 14.81, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4,8-bis(5-octan-3-ylthiophen-2-yl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane is sourced from PubChem (CID 131697925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).