tributyl-[(E)-10-dioctylboranyloctadec-9-en-9-yl]stannane

C46H95BSn — CID 10485375

IUPACtributyl-[(E)-10-dioctylboranyloctadec-9-en-9-yl]stannane
SMILESCCCCCCCCB(CCCCCCCC)/C(CCCCCCCC)=C(/CCCCCCCC)[Sn](CCCC)(CCCC)CCCC
InChIInChI=1S/C34H68B.3C4H9.Sn/c1-5-9-13-17-21-23-27-31-34(30-26-22-18-14-10-6-2)35(32-28-24-19-15-11-7-3)33-29-25-20-16-12-8-4;3*1-3-4-2;/h5-30,32-33H2,1-4H3;3*1,3-4H2,2H3;
InChIKeyMCANUKSVQSVDBC-UHFFFAOYSA-N
MW777.79 g/mol
LogP17.93
Rot. Bonds39

About tributyl-[(E)-10-dioctylboranyloctadec-9-en-9-yl]stannane

tributyl-[(E)-10-dioctylboranyloctadec-9-en-9-yl]stannane (PubChem CID 10485375) has the molecular formula C46H95BSn and a molecular weight of 777.79 g/mol. Its IUPAC name is tributyl-[(E)-10-dioctylboranyloctadec-9-en-9-yl]stannane.

Molecular Properties

Compound Nametributyl-[(E)-10-dioctylboranyloctadec-9-en-9-yl]stannane
PubChem CID10485375
Molecular FormulaC46H95BSn
Molecular Weight777.79 g/mol
Exact Mass778.65
IUPAC Nametributyl-[(E)-10-dioctylboranyloctadec-9-en-9-yl]stannane
SMILESCCCCCCCCB(CCCCCCCC)/C(CCCCCCCC)=C(/CCCCCCCC)[Sn](CCCC)(CCCC)CCCC
InChIInChI=1S/C34H68B.3C4H9.Sn/c1-5-9-13-17-21-23-27-31-34(30-26-22-18-14-10-6-2)35(32-28-24-19-15-11-7-3)33-29-25-20-16-12-8-4;3*1-3-4-2;/h5-30,32-33H2,1-4H3;3*1,3-4H2,2H3;
InChIKeyMCANUKSVQSVDBC-UHFFFAOYSA-N
XLogP17.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds39
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.79
LogP ≤ 517.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze tributyl-[(E)-10-dioctylboranyloctadec-9-en-9-yl]stannane with MolForge

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Related Compounds

diethyl-[(E)-4-fluorotetradec-3-en-3-yl]borane
CID 102382204
[(E)-8-fluorooctadec-7-en-7-yl]-dihexylborane
CID 134879632
diethyl-[(Z)-4-fluorotetradec-3-en-3-yl]borane
CID 134879718
tributyl-[(Z)-3-diethylboranyloct-3-en-4-yl]stannane
CID 134904028
[(2S,5R)-5-diethylboranyl-2,5-diethyl-1,1-dimethyl-3,4-dioctylstannol-2-yl]-diethylborane
CID 134906397
1,1-Dimethyl-2,6-dioctyl-3,4,5-tri(propan-2-yl)-1,4-stannaborinine
CID 21598097
tributyl-[(E)-6-diheptylboranyltridec-5-en-5-yl]stannane
CID 9987046
tributyl-[(E)-8-diheptylboranylheptadec-8-en-9-yl]stannane
CID 9987538
tributyl-[(E)-7-dihexylboranylhexadec-7-en-8-yl]stannane
CID 10009884
tributyl-[(E)-6-dihexylboranyldodec-5-en-5-yl]stannane
CID 10326759
tributyl-[(E)-6-dioctylboranyltetradec-5-en-5-yl]stannane
CID 10485044
trimethyl-[(1Z)-2-trimethylstannylcyclodecen-1-yl]stannane
CID 10623980

Frequently Asked Questions

What is the IUPAC name of tributyl-[(E)-10-dioctylboranyloctadec-9-en-9-yl]stannane?
The IUPAC name of tributyl-[(E)-10-dioctylboranyloctadec-9-en-9-yl]stannane (CID 10485375) is tributyl-[(E)-10-dioctylboranyloctadec-9-en-9-yl]stannane.
What is the SMILES notation for tributyl-[(E)-10-dioctylboranyloctadec-9-en-9-yl]stannane?
The canonical SMILES for tributyl-[(E)-10-dioctylboranyloctadec-9-en-9-yl]stannane is CCCCCCCCB(CCCCCCCC)/C(CCCCCCCC)=C(/CCCCCCCC)[Sn](CCCC)(CCCC)CCCC.
What is the InChIKey of tributyl-[(E)-10-dioctylboranyloctadec-9-en-9-yl]stannane?
The InChIKey is MCANUKSVQSVDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H68B.3C4H9.Sn/c1-5-9-13-17-21-23-27-31-34(30-26-22-18-14-10-6-2)35(32-28-24-19-15-11-7-3)33-29-25-20-16-12-8-4;3*1-3-4-2;/h5-30,32-33H2,1-4H3;3*1,3-4H2,2H3;.
What are the key properties of tributyl-[(E)-10-dioctylboranyloctadec-9-en-9-yl]stannane?
tributyl-[(E)-10-dioctylboranyloctadec-9-en-9-yl]stannane has a molecular weight of 777.79 g/mol, XLogP of 17.93, 39 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl-[(E)-10-dioctylboranyloctadec-9-en-9-yl]stannane is sourced from PubChem (CID 10485375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).