trimethyl-[3-octyl-5-[1-(3-octylthiophen-2-yl)ethenyl]thiophen-2-yl]stannane

C29H48S2Sn — CID 67304926

IUPACtrimethyl-[3-octyl-5-[1-(3-octylthiophen-2-yl)ethenyl]thiophen-2-yl]stannane
SMILESC=C(c1cc(CCCCCCCC)c([Sn](C)(C)C)s1)c1sccc1CCCCCCCC
InChIInChI=1S/C26H39S2.3CH3.Sn/c1-4-6-8-10-12-14-16-23-20-25(28-21-23)22(3)26-24(18-19-27-26)17-15-13-11-9-7-5-2;;;;/h18-20H,3-17H2,1-2H3;3*1H3;
InChIKeyVBAGHYSDTPVRSU-UHFFFAOYSA-N
MW579.55 g/mol
LogP10.22
Rot. Bonds17

About trimethyl-[3-octyl-5-[1-(3-octylthiophen-2-yl)ethenyl]thiophen-2-yl]stannane

trimethyl-[3-octyl-5-[1-(3-octylthiophen-2-yl)ethenyl]thiophen-2-yl]stannane (PubChem CID 67304926) has the molecular formula C29H48S2Sn and a molecular weight of 579.55 g/mol. Its IUPAC name is trimethyl-[3-octyl-5-[1-(3-octylthiophen-2-yl)ethenyl]thiophen-2-yl]stannane.

Molecular Properties

Compound Nametrimethyl-[3-octyl-5-[1-(3-octylthiophen-2-yl)ethenyl]thiophen-2-yl]stannane
PubChem CID67304926
Molecular FormulaC29H48S2Sn
Molecular Weight579.55 g/mol
Exact Mass580.22
IUPAC Nametrimethyl-[3-octyl-5-[1-(3-octylthiophen-2-yl)ethenyl]thiophen-2-yl]stannane
SMILESC=C(c1cc(CCCCCCCC)c([Sn](C)(C)C)s1)c1sccc1CCCCCCCC
InChIInChI=1S/C26H39S2.3CH3.Sn/c1-4-6-8-10-12-14-16-23-20-25(28-21-23)22(3)26-24(18-19-27-26)17-15-13-11-9-7-5-2;;;;/h18-20H,3-17H2,1-2H3;3*1H3;
InChIKeyVBAGHYSDTPVRSU-UHFFFAOYSA-N
XLogP10.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.55
LogP ≤ 510.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

trimethyl-(3-octyl-5-trimethylstannylthiophen-2-yl)stannane
CID 154725648
2,3-didodecylthiophene
CID 66897470
1-(3-butylthiophen-2-yl)ethanone
CID 126660664
(3-hexylthiophen-2-yl)-trimethylsilane
CID 11447834
3-pentyl-2-(3-pentylthiophen-2-yl)thiophene
CID 86066815
[4-dodecyl-5-[5-[5-(3-dodecyl-5-trimethylstannylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-trimethylstannane;2-(3-dodecylthiophen-2-yl)-5-[5-(3-dodecylthiophen-2-yl)thiophen-2-yl]thiophene
CID 158616925
2-bromo-3-icosylthiophene
CID 141267982
(3-nonylthiophen-2-yl)phosphane
CID 21095664
2-bromo-3-dodecylthiophene
CID 10426816
2,5-bis(3-hexylthiophen-2-yl)thiophene
CID 14916420
2-ethenyl-3-tetradecylthiophene
CID 150440528
[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

Frequently Asked Questions

What is the IUPAC name of trimethyl-[3-octyl-5-[1-(3-octylthiophen-2-yl)ethenyl]thiophen-2-yl]stannane?
The IUPAC name of trimethyl-[3-octyl-5-[1-(3-octylthiophen-2-yl)ethenyl]thiophen-2-yl]stannane (CID 67304926) is trimethyl-[3-octyl-5-[1-(3-octylthiophen-2-yl)ethenyl]thiophen-2-yl]stannane.
What is the SMILES notation for trimethyl-[3-octyl-5-[1-(3-octylthiophen-2-yl)ethenyl]thiophen-2-yl]stannane?
The canonical SMILES for trimethyl-[3-octyl-5-[1-(3-octylthiophen-2-yl)ethenyl]thiophen-2-yl]stannane is C=C(c1cc(CCCCCCCC)c([Sn](C)(C)C)s1)c1sccc1CCCCCCCC.
What is the InChIKey of trimethyl-[3-octyl-5-[1-(3-octylthiophen-2-yl)ethenyl]thiophen-2-yl]stannane?
The InChIKey is VBAGHYSDTPVRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39S2.3CH3.Sn/c1-4-6-8-10-12-14-16-23-20-25(28-21-23)22(3)26-24(18-19-27-26)17-15-13-11-9-7-5-2;;;;/h18-20H,3-17H2,1-2H3;3*1H3;.
What are the key properties of trimethyl-[3-octyl-5-[1-(3-octylthiophen-2-yl)ethenyl]thiophen-2-yl]stannane?
trimethyl-[3-octyl-5-[1-(3-octylthiophen-2-yl)ethenyl]thiophen-2-yl]stannane has a molecular weight of 579.55 g/mol, XLogP of 10.22, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[3-octyl-5-[1-(3-octylthiophen-2-yl)ethenyl]thiophen-2-yl]stannane is sourced from PubChem (CID 67304926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).