CID 140668957

C31H51O2S2Sn2 — CID 140668957

IUPAC—
SMILESCCCCCCCCOc1c2cc([Sn](C)(C)C)sc2c(OCCCCCCCC)c2cc([Sn](C)C)sc12
InChIInChI=1S/C26H36O2S2.5CH3.2Sn/c1-3-5-7-9-11-13-17-27-23-21-15-19-30-26(21)24(22-16-20-29-25(22)23)28-18-14-12-10-8-6-4-2;;;;;;;/h15-16H,3-14,17-18H2,1-2H3;5*1H3;;
InChIKeyKSZMQBPWRNJDAP-UHFFFAOYSA-N
MW757.30 g/mol
LogP10.10
Rot. Bonds18

About CID 140668957

CID 140668957 (PubChem CID 140668957) has the molecular formula C31H51O2S2Sn2 and a molecular weight of 757.30 g/mol.

Molecular Properties

Compound NameCID 140668957
PubChem CID140668957
Molecular FormulaC31H51O2S2Sn2
Molecular Weight757.30 g/mol
Exact Mass759.14
IUPAC Name—
SMILESCCCCCCCCOc1c2cc([Sn](C)(C)C)sc2c(OCCCCCCCC)c2cc([Sn](C)C)sc12
InChIInChI=1S/C26H36O2S2.5CH3.2Sn/c1-3-5-7-9-11-13-17-27-23-21-15-19-30-26(21)24(22-16-20-29-25(22)23)28-18-14-12-10-8-6-4-2;;;;;;;/h15-16H,3-14,17-18H2,1-2H3;5*1H3;;
InChIKeyKSZMQBPWRNJDAP-UHFFFAOYSA-N
XLogP10.10
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.30
LogP ≤ 510.10
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
4,8-dioctoxythieno[2,3-f][1]benzothiole-2,6-dicarbaldehyde
CID 122234142
[4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-trimethylstannane
CID 58568477
2,5-dibromo-3,4-di(icosoxy)thiophene
CID 141270733
5-bromo-2-(5-bromo-3-methylthiophen-2-yl)-3-tetradecylsulfanylthiophene;(4,8-didodecoxy-6-methylthieno[2,3-f][1]benzothiol-2-yl)-trimethylstannane;8-dodecoxy-4,6-dimethyl-2-[4-methyl-5-(5-methyl-3-tetradecylsulfanylthiophen-2-yl)thiophen-2-yl]thieno[2,3-f][1]benzothiole
CID 157280840
[4,8-bis(5-hexylfuran-2-yl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane
CID 177391534
trimethyl-[6-methyl-4,8-bis(3-pentylundecyl)thieno[2,3-f][1]benzothiol-2-yl]stannane
CID 158936698
4,8-dibutoxy-2,6-di(propan-2-yl)thieno[2,3-f][1]benzothiole
CID 176856993
3,7-dimethyl-4,6-dioctoxydibenzothiophene
CID 58849581
trimethyl-(3-octyl-5-trimethylstannylthiophen-2-yl)stannane
CID 154725648
[4,8-bis(5-octan-3-ylthiophen-2-yl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane
CID 131697925
2,3-dihexoxy-1,4-diiodobenzene
CID 24814249

Frequently Asked Questions

What is the IUPAC name of CID 140668957?
The IUPAC name of CID 140668957 (CID 140668957) is not available.
What is the SMILES notation for CID 140668957?
The canonical SMILES for CID 140668957 is CCCCCCCCOc1c2cc([Sn](C)(C)C)sc2c(OCCCCCCCC)c2cc([Sn](C)C)sc12.
What is the InChIKey of CID 140668957?
The InChIKey is KSZMQBPWRNJDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O2S2.5CH3.2Sn/c1-3-5-7-9-11-13-17-27-23-21-15-19-30-26(21)24(22-16-20-29-25(22)23)28-18-14-12-10-8-6-4-2;;;;;;;/h15-16H,3-14,17-18H2,1-2H3;5*1H3;;.
What are the key properties of CID 140668957?
CID 140668957 has a molecular weight of 757.30 g/mol, XLogP of 10.10, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140668957 is sourced from PubChem (CID 140668957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).