[(2S,5R)-5-diethylboranyl-2,5-diethyl-1,1-dimethyl-3,4-dioctylstannol-2-yl]-diethylborane

C34H70B2Sn — CID 134906397

IUPAC[(2S,5R)-5-diethylboranyl-2,5-diethyl-1,1-dimethyl-3,4-dioctylstannol-2-yl]-diethylborane
SMILESCCCCCCCCC1=C(CCCCCCCC)[C@@](CC)(B(CC)CC)[Sn](C)(C)[C@@]1(CC)B(CC)CC
InChIInChI=1S/C32H64B2.2CH3.Sn/c1-9-17-19-21-23-25-27-29(31(11-3)33(13-5)14-6)30(28-26-24-22-20-18-10-2)32(12-4)34(15-7)16-8;;;/h9-28H2,1-8H3;2*1H3;/b30-29-;;;
InChIKeyAOEXGMPLSYDEPD-SKSVTKFBSA-N
MW619.27 g/mol
LogP12.95
Rot. Bonds22

About [(2S,5R)-5-diethylboranyl-2,5-diethyl-1,1-dimethyl-3,4-dioctylstannol-2-yl]-diethylborane

[(2S,5R)-5-diethylboranyl-2,5-diethyl-1,1-dimethyl-3,4-dioctylstannol-2-yl]-diethylborane (PubChem CID 134906397) has the molecular formula C34H70B2Sn and a molecular weight of 619.27 g/mol. Its IUPAC name is [(2S,5R)-5-diethylboranyl-2,5-diethyl-1,1-dimethyl-3,4-dioctylstannol-2-yl]-diethylborane.

Molecular Properties

Compound Name[(2S,5R)-5-diethylboranyl-2,5-diethyl-1,1-dimethyl-3,4-dioctylstannol-2-yl]-diethylborane
PubChem CID134906397
Molecular FormulaC34H70B2Sn
Molecular Weight619.27 g/mol
Exact Mass620.47
IUPAC Name[(2S,5R)-5-diethylboranyl-2,5-diethyl-1,1-dimethyl-3,4-dioctylstannol-2-yl]-diethylborane
SMILESCCCCCCCCC1=C(CCCCCCCC)[C@@](CC)(B(CC)CC)[Sn](C)(C)[C@@]1(CC)B(CC)CC
InChIInChI=1S/C32H64B2.2CH3.Sn/c1-9-17-19-21-23-25-27-29(31(11-3)33(13-5)14-6)30(28-26-24-22-20-18-10-2)32(12-4)34(15-7)16-8;;;/h9-28H2,1-8H3;2*1H3;/b30-29-;;;
InChIKeyAOEXGMPLSYDEPD-SKSVTKFBSA-N
XLogP12.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds22
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.27
LogP ≤ 512.95
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(2S,5R)-5-diethylboranyl-2,3,4,5-tetraethyl-1,1-dimethylstannol-2-yl]-diethylborane
CID 21598080
[(2S,5R)-5-diethylboranyl-2,5-diethyl-1,1,3,4-tetramethylstannol-2-yl]-diethylborane
CID 134906366
[(2S,5R)-5-diethylboranyl-2,5-diethyl-1,1-dimethyl-3,4-dipropylstannol-2-yl]-diethylborane
CID 134906561
Bromo-(2-hexyl-3-octylundec-2-enyl)-octylborane
CID 135048162
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-dioctylboranyltetradec-5-en-5-yl]stannane
CID 10485044
tributyl-[(E)-10-dioctylboranyloctadec-9-en-9-yl]stannane
CID 10485375
tributyl-[(E)-7-diheptylboranyltetradec-6-en-6-yl]stannane
CID 10652252
(5-Diethylboranyl-1,1,2,4-tetraethyl-3,5-dimethylstannol-2-yl)-diethylborane
CID 12415444
bis[(E)-3-diethylboranyldodec-3-en-4-yl]-dimethylstannane
CID 21598067

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-diethylboranyl-2,5-diethyl-1,1-dimethyl-3,4-dioctylstannol-2-yl]-diethylborane?
The IUPAC name of [(2S,5R)-5-diethylboranyl-2,5-diethyl-1,1-dimethyl-3,4-dioctylstannol-2-yl]-diethylborane (CID 134906397) is [(2S,5R)-5-diethylboranyl-2,5-diethyl-1,1-dimethyl-3,4-dioctylstannol-2-yl]-diethylborane.
What is the SMILES notation for [(2S,5R)-5-diethylboranyl-2,5-diethyl-1,1-dimethyl-3,4-dioctylstannol-2-yl]-diethylborane?
The canonical SMILES for [(2S,5R)-5-diethylboranyl-2,5-diethyl-1,1-dimethyl-3,4-dioctylstannol-2-yl]-diethylborane is CCCCCCCCC1=C(CCCCCCCC)[C@@](CC)(B(CC)CC)[Sn](C)(C)[C@@]1(CC)B(CC)CC.
What is the InChIKey of [(2S,5R)-5-diethylboranyl-2,5-diethyl-1,1-dimethyl-3,4-dioctylstannol-2-yl]-diethylborane?
The InChIKey is AOEXGMPLSYDEPD-SKSVTKFBSA-N. The full InChI is InChI=1S/C32H64B2.2CH3.Sn/c1-9-17-19-21-23-25-27-29(31(11-3)33(13-5)14-6)30(28-26-24-22-20-18-10-2)32(12-4)34(15-7)16-8;;;/h9-28H2,1-8H3;2*1H3;/b30-29-;;;.
What are the key properties of [(2S,5R)-5-diethylboranyl-2,5-diethyl-1,1-dimethyl-3,4-dioctylstannol-2-yl]-diethylborane?
[(2S,5R)-5-diethylboranyl-2,5-diethyl-1,1-dimethyl-3,4-dioctylstannol-2-yl]-diethylborane has a molecular weight of 619.27 g/mol, XLogP of 12.95, 22 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-diethylboranyl-2,5-diethyl-1,1-dimethyl-3,4-dioctylstannol-2-yl]-diethylborane is sourced from PubChem (CID 134906397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).