(3E,6E,14E,17E)-1-(2,3-dimethylbutan-2-yl)-3,6,15,18-tetramethyl-1-boracyclononadeca-3,6,14,17-tetraene

C28H49B — CID 58612499

IUPAC(3E,6E,14E,17E)-1-(2,3-dimethylbutan-2-yl)-3,6,15,18-tetramethyl-1-boracyclononadeca-3,6,14,17-tetraene
SMILESC/C1=C\CCCCCC/C=C(\C)C/C=C(\C)CB(C(C)(C)C(C)C)C/C(C)=C/C1
InChIInChI=1S/C28H49B/c1-23(2)28(7,8)29-21-26(5)19-17-24(3)15-13-11-9-10-12-14-16-25(4)18-20-27(6)22-29/h15-16,19-20,23H,9-14,17-18,21-22H2,1-8H3/b24-15+,25-16+,26-19+,27-20+
InChIKeyOFHXOFBYEMOBRH-AXBIGJGMSA-N
MW396.51 g/mol
LogP9.84
Rot. Bonds2

About (3E,6E,14E,17E)-1-(2,3-dimethylbutan-2-yl)-3,6,15,18-tetramethyl-1-boracyclononadeca-3,6,14,17-tetraene

(3E,6E,14E,17E)-1-(2,3-dimethylbutan-2-yl)-3,6,15,18-tetramethyl-1-boracyclononadeca-3,6,14,17-tetraene (PubChem CID 58612499) has the molecular formula C28H49B and a molecular weight of 396.51 g/mol. Its IUPAC name is (3E,6E,14E,17E)-1-(2,3-dimethylbutan-2-yl)-3,6,15,18-tetramethyl-1-boracyclononadeca-3,6,14,17-tetraene.

Molecular Properties

Compound Name(3E,6E,14E,17E)-1-(2,3-dimethylbutan-2-yl)-3,6,15,18-tetramethyl-1-boracyclononadeca-3,6,14,17-tetraene
PubChem CID58612499
Molecular FormulaC28H49B
Molecular Weight396.51 g/mol
Exact Mass396.39
IUPAC Name(3E,6E,14E,17E)-1-(2,3-dimethylbutan-2-yl)-3,6,15,18-tetramethyl-1-boracyclononadeca-3,6,14,17-tetraene
SMILESC/C1=C\CCCCCC/C=C(\C)C/C=C(\C)CB(C(C)(C)C(C)C)C/C(C)=C/C1
InChIInChI=1S/C28H49B/c1-23(2)28(7,8)29-21-26(5)19-17-24(3)15-13-11-9-10-12-14-16-25(4)18-20-27(6)22-29/h15-16,19-20,23H,9-14,17-18,21-22H2,1-8H3/b24-15+,25-16+,26-19+,27-20+
InChIKeyOFHXOFBYEMOBRH-AXBIGJGMSA-N
XLogP9.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.51
LogP ≤ 59.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,6E,14E,17E)-1-(2,3-dimethylbutan-2-yl)-3,6,15,18-tetramethyl-1-boracyclononadeca-3,6,14,17-tetraene?
The IUPAC name of (3E,6E,14E,17E)-1-(2,3-dimethylbutan-2-yl)-3,6,15,18-tetramethyl-1-boracyclononadeca-3,6,14,17-tetraene (CID 58612499) is (3E,6E,14E,17E)-1-(2,3-dimethylbutan-2-yl)-3,6,15,18-tetramethyl-1-boracyclononadeca-3,6,14,17-tetraene.
What is the SMILES notation for (3E,6E,14E,17E)-1-(2,3-dimethylbutan-2-yl)-3,6,15,18-tetramethyl-1-boracyclononadeca-3,6,14,17-tetraene?
The canonical SMILES for (3E,6E,14E,17E)-1-(2,3-dimethylbutan-2-yl)-3,6,15,18-tetramethyl-1-boracyclononadeca-3,6,14,17-tetraene is C/C1=C\CCCCCC/C=C(\C)C/C=C(\C)CB(C(C)(C)C(C)C)C/C(C)=C/C1.
What is the InChIKey of (3E,6E,14E,17E)-1-(2,3-dimethylbutan-2-yl)-3,6,15,18-tetramethyl-1-boracyclononadeca-3,6,14,17-tetraene?
The InChIKey is OFHXOFBYEMOBRH-AXBIGJGMSA-N. The full InChI is InChI=1S/C28H49B/c1-23(2)28(7,8)29-21-26(5)19-17-24(3)15-13-11-9-10-12-14-16-25(4)18-20-27(6)22-29/h15-16,19-20,23H,9-14,17-18,21-22H2,1-8H3/b24-15+,25-16+,26-19+,27-20+.
What are the key properties of (3E,6E,14E,17E)-1-(2,3-dimethylbutan-2-yl)-3,6,15,18-tetramethyl-1-boracyclononadeca-3,6,14,17-tetraene?
(3E,6E,14E,17E)-1-(2,3-dimethylbutan-2-yl)-3,6,15,18-tetramethyl-1-boracyclononadeca-3,6,14,17-tetraene has a molecular weight of 396.51 g/mol, XLogP of 9.84, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,6E,14E,17E)-1-(2,3-dimethylbutan-2-yl)-3,6,15,18-tetramethyl-1-boracyclononadeca-3,6,14,17-tetraene is sourced from PubChem (CID 58612499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).