4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritert-butylstannylhex-1-enyl]benzonitrile

C31H52BNO2Sn — CID 71714708

IUPAC4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritert-butylstannylhex-1-enyl]benzonitrile
SMILESCCCC/C(B1OC(C)(C)C(C)(C)O1)=C(\c1ccc(C#N)cc1)[Sn](C(C)(C)C)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C19H25BNO2.3C4H9.Sn/c1-6-7-8-17(13-15-9-11-16(14-21)12-10-15)20-22-18(2,3)19(4,5)23-20;3*1-4(2)3;/h9-12H,6-8H2,1-5H3;3*1-3H3;
InChIKeyFLYLBCCTEOBGFE-UHFFFAOYSA-N
MW600.29 g/mol
LogP9.52
Rot. Bonds6

About 4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritert-butylstannylhex-1-enyl]benzonitrile

4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritert-butylstannylhex-1-enyl]benzonitrile (PubChem CID 71714708) has the molecular formula C31H52BNO2Sn and a molecular weight of 600.29 g/mol. Its IUPAC name is 4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritert-butylstannylhex-1-enyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritert-butylstannylhex-1-enyl]benzonitrile
PubChem CID71714708
Molecular FormulaC31H52BNO2Sn
Molecular Weight600.29 g/mol
Exact Mass601.31
IUPAC Name4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritert-butylstannylhex-1-enyl]benzonitrile
SMILESCCCC/C(B1OC(C)(C)C(C)(C)O1)=C(\c1ccc(C#N)cc1)[Sn](C(C)(C)C)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C19H25BNO2.3C4H9.Sn/c1-6-7-8-17(13-15-9-11-16(14-21)12-10-15)20-22-18(2,3)19(4,5)23-20;3*1-4(2)3;/h9-12H,6-8H2,1-5H3;3*1-3H3;
InChIKeyFLYLBCCTEOBGFE-UHFFFAOYSA-N
XLogP9.52
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.29
LogP ≤ 59.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritert-butylstannylhex-1-enyl]benzonitrile?
The IUPAC name of 4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritert-butylstannylhex-1-enyl]benzonitrile (CID 71714708) is 4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritert-butylstannylhex-1-enyl]benzonitrile.
What is the SMILES notation for 4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritert-butylstannylhex-1-enyl]benzonitrile?
The canonical SMILES for 4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritert-butylstannylhex-1-enyl]benzonitrile is CCCC/C(B1OC(C)(C)C(C)(C)O1)=C(\c1ccc(C#N)cc1)[Sn](C(C)(C)C)(C(C)(C)C)C(C)(C)C.
What is the InChIKey of 4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritert-butylstannylhex-1-enyl]benzonitrile?
The InChIKey is FLYLBCCTEOBGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BNO2.3C4H9.Sn/c1-6-7-8-17(13-15-9-11-16(14-21)12-10-15)20-22-18(2,3)19(4,5)23-20;3*1-4(2)3;/h9-12H,6-8H2,1-5H3;3*1-3H3;.
What are the key properties of 4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritert-butylstannylhex-1-enyl]benzonitrile?
4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritert-butylstannylhex-1-enyl]benzonitrile has a molecular weight of 600.29 g/mol, XLogP of 9.52, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritert-butylstannylhex-1-enyl]benzonitrile is sourced from PubChem (CID 71714708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).