[(1E,5E,9E)-11-chloro-3,3,6,10-tetramethylundeca-1,5,9-trienyl]-bis(3-methylbutan-2-yl)borane

C25H46BCl — CID 134886916

IUPAC[(1E,5E,9E)-11-chloro-3,3,6,10-tetramethylundeca-1,5,9-trienyl]-bis(3-methylbutan-2-yl)borane
SMILESC/C(=C\CC/C(C)=C/CC(C)(C)/C=C/B(C(C)C(C)C)C(C)C(C)C)CCl
InChIInChI=1S/C25H46BCl/c1-19(2)23(7)26(24(8)20(3)4)17-16-25(9,10)15-14-21(5)12-11-13-22(6)18-27/h13-14,16-17,19-20,23-24H,11-12,15,18H2,1-10H3/b17-16+,21-14+,22-13+
InChIKeyQBRFLTLQKMKDJK-QSQFHBBGSA-N
MW392.91 g/mol
LogP9.00
Rot. Bonds12

About [(1E,5E,9E)-11-chloro-3,3,6,10-tetramethylundeca-1,5,9-trienyl]-bis(3-methylbutan-2-yl)borane

[(1E,5E,9E)-11-chloro-3,3,6,10-tetramethylundeca-1,5,9-trienyl]-bis(3-methylbutan-2-yl)borane (PubChem CID 134886916) has the molecular formula C25H46BCl and a molecular weight of 392.91 g/mol. Its IUPAC name is [(1E,5E,9E)-11-chloro-3,3,6,10-tetramethylundeca-1,5,9-trienyl]-bis(3-methylbutan-2-yl)borane.

Molecular Properties

Compound Name[(1E,5E,9E)-11-chloro-3,3,6,10-tetramethylundeca-1,5,9-trienyl]-bis(3-methylbutan-2-yl)borane
PubChem CID134886916
Molecular FormulaC25H46BCl
Molecular Weight392.91 g/mol
Exact Mass392.34
IUPAC Name[(1E,5E,9E)-11-chloro-3,3,6,10-tetramethylundeca-1,5,9-trienyl]-bis(3-methylbutan-2-yl)borane
SMILESC/C(=C\CC/C(C)=C/CC(C)(C)/C=C/B(C(C)C(C)C)C(C)C(C)C)CCl
InChIInChI=1S/C25H46BCl/c1-19(2)23(7)26(24(8)20(3)4)17-16-25(9,10)15-14-21(5)12-11-13-22(6)18-27/h13-14,16-17,19-20,23-24H,11-12,15,18H2,1-10H3/b17-16+,21-14+,22-13+
InChIKeyQBRFLTLQKMKDJK-QSQFHBBGSA-N
XLogP9.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.91
LogP ≤ 59.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(2E,6E)-1-chloro-2,6-dimethylocta-2,6-diene
CID 13409854
11-chloro-6,10-dimethylundeca-5,9-dien-2-one
CID 173363850
(2Z,4E,8E,12E)-14-chloro-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,12-tetraen-1-ol
CID 10064869
(2Z,6Z)-1-chloro-12-methoxy-2,6,10-trimethyldodeca-2,6-diene
CID 88656729
(Z)-1-chloro-2,6-dimethylhept-2-ene
CID 59072785
(6E,10Z,14E)-2,6,10,14,17,17-hexamethyloctadeca-2,6,10,14-tetraene;(6Z,10E)-2,6,10,13,13-pentamethyltetradeca-2,6,10-triene;(6E)-2,6,9,9-tetramethyldeca-2,6-diene;2,5,5-trimethylhex-2-ene
CID 163844448
[(2E,6E)-8-chloro-3,7-dimethylocta-2,6-dienyl] acetate
CID 10878979
(14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 131954652
(10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene
CID 173158415
(6Z,10Z,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 24871318
2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 173324782
(2E,6E,10E)-11-bromo-4,4,7-trimethyldodeca-2,6,10-trienoic acid
CID 10267790

Frequently Asked Questions

What is the IUPAC name of [(1E,5E,9E)-11-chloro-3,3,6,10-tetramethylundeca-1,5,9-trienyl]-bis(3-methylbutan-2-yl)borane?
The IUPAC name of [(1E,5E,9E)-11-chloro-3,3,6,10-tetramethylundeca-1,5,9-trienyl]-bis(3-methylbutan-2-yl)borane (CID 134886916) is [(1E,5E,9E)-11-chloro-3,3,6,10-tetramethylundeca-1,5,9-trienyl]-bis(3-methylbutan-2-yl)borane.
What is the SMILES notation for [(1E,5E,9E)-11-chloro-3,3,6,10-tetramethylundeca-1,5,9-trienyl]-bis(3-methylbutan-2-yl)borane?
The canonical SMILES for [(1E,5E,9E)-11-chloro-3,3,6,10-tetramethylundeca-1,5,9-trienyl]-bis(3-methylbutan-2-yl)borane is C/C(=C\CC/C(C)=C/CC(C)(C)/C=C/B(C(C)C(C)C)C(C)C(C)C)CCl.
What is the InChIKey of [(1E,5E,9E)-11-chloro-3,3,6,10-tetramethylundeca-1,5,9-trienyl]-bis(3-methylbutan-2-yl)borane?
The InChIKey is QBRFLTLQKMKDJK-QSQFHBBGSA-N. The full InChI is InChI=1S/C25H46BCl/c1-19(2)23(7)26(24(8)20(3)4)17-16-25(9,10)15-14-21(5)12-11-13-22(6)18-27/h13-14,16-17,19-20,23-24H,11-12,15,18H2,1-10H3/b17-16+,21-14+,22-13+.
What are the key properties of [(1E,5E,9E)-11-chloro-3,3,6,10-tetramethylundeca-1,5,9-trienyl]-bis(3-methylbutan-2-yl)borane?
[(1E,5E,9E)-11-chloro-3,3,6,10-tetramethylundeca-1,5,9-trienyl]-bis(3-methylbutan-2-yl)borane has a molecular weight of 392.91 g/mol, XLogP of 9.00, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,5E,9E)-11-chloro-3,3,6,10-tetramethylundeca-1,5,9-trienyl]-bis(3-methylbutan-2-yl)borane is sourced from PubChem (CID 134886916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).