tributyl-(4,5-dihexyl-1,8-diphenyl-2-tributylstannylthieno[3,2-e][1]benzothiol-7-yl)stannane

C58H90S2Sn2 — CID 177397936

IUPACtributyl-(4,5-dihexyl-1,8-diphenyl-2-tributylstannylthieno[3,2-e][1]benzothiol-7-yl)stannane
SMILESCCCCCCc1c(CCCCCC)c2sc([Sn](CCCC)(CCCC)CCCC)c(-c3ccccc3)c2c2c(-c3ccccc3)c([Sn](CCCC)(CCCC)CCCC)sc12
InChIInChI=1S/C34H36S2.6C4H9.2Sn/c1-3-5-7-15-21-27-28(22-16-8-6-4-2)34-32(30(24-36-34)26-19-13-10-14-20-26)31-29(23-35-33(27)31)25-17-11-9-12-18-25;6*1-3-4-2;;/h9-14,17-20H,3-8,15-16,21-22H2,1-2H3;6*1,3-4H2,2H3;;
InChIKeyFGSRATSROBRVLF-UHFFFAOYSA-N
MW1088.91 g/mol
LogP19.81
Rot. Bonds32

About tributyl-(4,5-dihexyl-1,8-diphenyl-2-tributylstannylthieno[3,2-e][1]benzothiol-7-yl)stannane

tributyl-(4,5-dihexyl-1,8-diphenyl-2-tributylstannylthieno[3,2-e][1]benzothiol-7-yl)stannane (PubChem CID 177397936) has the molecular formula C58H90S2Sn2 and a molecular weight of 1088.91 g/mol. Its IUPAC name is tributyl-(4,5-dihexyl-1,8-diphenyl-2-tributylstannylthieno[3,2-e][1]benzothiol-7-yl)stannane.

Molecular Properties

Compound Nametributyl-(4,5-dihexyl-1,8-diphenyl-2-tributylstannylthieno[3,2-e][1]benzothiol-7-yl)stannane
PubChem CID177397936
Molecular FormulaC58H90S2Sn2
Molecular Weight1088.91 g/mol
Exact Mass1090.45
IUPAC Nametributyl-(4,5-dihexyl-1,8-diphenyl-2-tributylstannylthieno[3,2-e][1]benzothiol-7-yl)stannane
SMILESCCCCCCc1c(CCCCCC)c2sc([Sn](CCCC)(CCCC)CCCC)c(-c3ccccc3)c2c2c(-c3ccccc3)c([Sn](CCCC)(CCCC)CCCC)sc12
InChIInChI=1S/C34H36S2.6C4H9.2Sn/c1-3-5-7-15-21-27-28(22-16-8-6-4-2)34-32(30(24-36-34)26-19-13-10-14-20-26)31-29(23-35-33(27)31)25-17-11-9-12-18-25;6*1-3-4-2;;/h9-14,17-20H,3-8,15-16,21-22H2,1-2H3;6*1,3-4H2,2H3;;
InChIKeyFGSRATSROBRVLF-UHFFFAOYSA-N
XLogP19.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001088.91
LogP ≤ 519.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tributyl-(4,5-dihexyl-1,8-diphenyl-2-tributylstannylthieno[3,2-e][1]benzothiol-7-yl)stannane with MolForge

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Related Compounds

1,2,3,4-tetraphenyl-5,6-dipropylbenzene
CID 102026610
1,3,5-tris(4-phenylphenyl)-2,4,6-tris(4-tetradecylphenyl)benzene
CID 132609480
1-hexyl-3-methyl-4-pentyl-2-phenylbenzene
CID 173075970
3,4-didecyl-2-phenylnaphthalen-1-amine
CID 141323238
1,1'-biphenyl;hexadecane
CID 173308514
1-hexyl-2,3-diphenylbenzene
CID 54065322
3-decyl-4-pentyl-2-phenylphenol
CID 66867188
4-heptyl-3-nonyl-2-phenylphenol
CID 66865847
sulfane;bis(tributyl(phenyl)stannane)
CID 67835272
3-decyl-4-ethyl-2-phenylphenol
CID 66867433
2,16-didodecyl-14,28-dithiaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene
CID 140768442
tributyl-(5-dodecylthiophen-2-yl)stannane
CID 68652035

Frequently Asked Questions

What is the IUPAC name of tributyl-(4,5-dihexyl-1,8-diphenyl-2-tributylstannylthieno[3,2-e][1]benzothiol-7-yl)stannane?
The IUPAC name of tributyl-(4,5-dihexyl-1,8-diphenyl-2-tributylstannylthieno[3,2-e][1]benzothiol-7-yl)stannane (CID 177397936) is tributyl-(4,5-dihexyl-1,8-diphenyl-2-tributylstannylthieno[3,2-e][1]benzothiol-7-yl)stannane.
What is the SMILES notation for tributyl-(4,5-dihexyl-1,8-diphenyl-2-tributylstannylthieno[3,2-e][1]benzothiol-7-yl)stannane?
The canonical SMILES for tributyl-(4,5-dihexyl-1,8-diphenyl-2-tributylstannylthieno[3,2-e][1]benzothiol-7-yl)stannane is CCCCCCc1c(CCCCCC)c2sc([Sn](CCCC)(CCCC)CCCC)c(-c3ccccc3)c2c2c(-c3ccccc3)c([Sn](CCCC)(CCCC)CCCC)sc12.
What is the InChIKey of tributyl-(4,5-dihexyl-1,8-diphenyl-2-tributylstannylthieno[3,2-e][1]benzothiol-7-yl)stannane?
The InChIKey is FGSRATSROBRVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36S2.6C4H9.2Sn/c1-3-5-7-15-21-27-28(22-16-8-6-4-2)34-32(30(24-36-34)26-19-13-10-14-20-26)31-29(23-35-33(27)31)25-17-11-9-12-18-25;6*1-3-4-2;;/h9-14,17-20H,3-8,15-16,21-22H2,1-2H3;6*1,3-4H2,2H3;;.
What are the key properties of tributyl-(4,5-dihexyl-1,8-diphenyl-2-tributylstannylthieno[3,2-e][1]benzothiol-7-yl)stannane?
tributyl-(4,5-dihexyl-1,8-diphenyl-2-tributylstannylthieno[3,2-e][1]benzothiol-7-yl)stannane has a molecular weight of 1088.91 g/mol, XLogP of 19.81, 32 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl-(4,5-dihexyl-1,8-diphenyl-2-tributylstannylthieno[3,2-e][1]benzothiol-7-yl)stannane is sourced from PubChem (CID 177397936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).