tris[(9Z,12Z)-octadeca-9,12-dienyl]borane

C54H99B — CID 140633537

IUPACtris[(9Z,12Z)-octadeca-9,12-dienyl]borane
SMILESCCCCC/C=C\C/C=C\CCCCCCCCB(CCCCCCCC/C=C\C/C=C\CCCCC)CCCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C54H99B/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55(53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h16-21,25-30H,4-15,22-24,31-54H2,1-3H3/b19-16-,20-17-,21-18-,28-25-,29-26-,30-27-
InChIKeyRCCBQNRKSBEUIE-BBWANDEASA-N
MW759.20 g/mol
LogP19.92
Rot. Bonds45

About tris[(9Z,12Z)-octadeca-9,12-dienyl]borane

tris[(9Z,12Z)-octadeca-9,12-dienyl]borane (PubChem CID 140633537) has the molecular formula C54H99B and a molecular weight of 759.20 g/mol. Its IUPAC name is tris[(9Z,12Z)-octadeca-9,12-dienyl]borane.

Molecular Properties

Compound Nametris[(9Z,12Z)-octadeca-9,12-dienyl]borane
PubChem CID140633537
Molecular FormulaC54H99B
Molecular Weight759.20 g/mol
Exact Mass758.78
IUPAC Nametris[(9Z,12Z)-octadeca-9,12-dienyl]borane
SMILESCCCCC/C=C\C/C=C\CCCCCCCCB(CCCCCCCC/C=C\C/C=C\CCCCC)CCCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C54H99B/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55(53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h16-21,25-30H,4-15,22-24,31-54H2,1-3H3/b19-16-,20-17-,21-18-,28-25-,29-26-,30-27-
InChIKeyRCCBQNRKSBEUIE-BBWANDEASA-N
XLogP19.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds45
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.20
LogP ≤ 519.92
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

(6Z,9Z)-nonadeca-6,9-diene
CID 14701065
hexatriaconta-6,9,12,24,27,30-hexaene
CID 54437867
(6Z,9Z)-pentacosa-6,9-diene
CID 56936115
(4Z,7Z)-hexadeca-4,7-diene
CID 140664011
heptadeca-5,8,11-triene
CID 54101473
(5E,8E)-tetradeca-5,8-diene
CID 13430684
(3Z,12Z,15Z)-tricosa-3,12,15-triene
CID 174109859
docosa-4,7,11-triene
CID 141035180
hexadeca-3,6,9-triene
CID 56627141
(3Z,6Z,9Z,12Z)-henicosa-3,6,9,12-tetraene
CID 158472719
henicosa-3,6-diene
CID 72727393
(E)-hexacos-10-ene
CID 22172169

Frequently Asked Questions

What is the IUPAC name of tris[(9Z,12Z)-octadeca-9,12-dienyl]borane?
The IUPAC name of tris[(9Z,12Z)-octadeca-9,12-dienyl]borane (CID 140633537) is tris[(9Z,12Z)-octadeca-9,12-dienyl]borane.
What is the SMILES notation for tris[(9Z,12Z)-octadeca-9,12-dienyl]borane?
The canonical SMILES for tris[(9Z,12Z)-octadeca-9,12-dienyl]borane is CCCCC/C=C\C/C=C\CCCCCCCCB(CCCCCCCC/C=C\C/C=C\CCCCC)CCCCCCCC/C=C\C/C=C\CCCCC.
What is the InChIKey of tris[(9Z,12Z)-octadeca-9,12-dienyl]borane?
The InChIKey is RCCBQNRKSBEUIE-BBWANDEASA-N. The full InChI is InChI=1S/C54H99B/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55(53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h16-21,25-30H,4-15,22-24,31-54H2,1-3H3/b19-16-,20-17-,21-18-,28-25-,29-26-,30-27-.
What are the key properties of tris[(9Z,12Z)-octadeca-9,12-dienyl]borane?
tris[(9Z,12Z)-octadeca-9,12-dienyl]borane has a molecular weight of 759.20 g/mol, XLogP of 19.92, 45 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tris[(9Z,12Z)-octadeca-9,12-dienyl]borane is sourced from PubChem (CID 140633537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).