heptatriaconta-9,28-dien-19-ylbenzene

C43H76 — CID 173349242

IUPACheptatriaconta-9,28-dien-19-ylbenzene
SMILESCCCCCCCCC=CCCCCCCCCC(CCCCCCCCC=CCCCCCCCC)c1ccccc1
InChIInChI=1S/C43H76/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-38-42(43-40-36-33-37-41-43)39-35-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,33,36-37,40-42H,3-16,21-32,34-35,38-39H2,1-2H3
InChIKeyLFYUTEDBPZGDPI-UHFFFAOYSA-N
MW593.08 g/mol
LogP15.63
Rot. Bonds33

About heptatriaconta-9,28-dien-19-ylbenzene

heptatriaconta-9,28-dien-19-ylbenzene (PubChem CID 173349242) has the molecular formula C43H76 and a molecular weight of 593.08 g/mol. Its IUPAC name is heptatriaconta-9,28-dien-19-ylbenzene.

Molecular Properties

Compound Nameheptatriaconta-9,28-dien-19-ylbenzene
PubChem CID173349242
Molecular FormulaC43H76
Molecular Weight593.08 g/mol
Exact Mass592.59
IUPAC Nameheptatriaconta-9,28-dien-19-ylbenzene
SMILESCCCCCCCCC=CCCCCCCCCC(CCCCCCCCC=CCCCCCCCC)c1ccccc1
InChIInChI=1S/C43H76/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-38-42(43-40-36-33-37-41-43)39-35-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,33,36-37,40-42H,3-16,21-32,34-35,38-39H2,1-2H3
InChIKeyLFYUTEDBPZGDPI-UHFFFAOYSA-N
XLogP15.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds33
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.08
LogP ≤ 515.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of heptatriaconta-9,28-dien-19-ylbenzene?
The IUPAC name of heptatriaconta-9,28-dien-19-ylbenzene (CID 173349242) is heptatriaconta-9,28-dien-19-ylbenzene.
What is the SMILES notation for heptatriaconta-9,28-dien-19-ylbenzene?
The canonical SMILES for heptatriaconta-9,28-dien-19-ylbenzene is CCCCCCCCC=CCCCCCCCCC(CCCCCCCCC=CCCCCCCCC)c1ccccc1.
What is the InChIKey of heptatriaconta-9,28-dien-19-ylbenzene?
The InChIKey is LFYUTEDBPZGDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H76/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-38-42(43-40-36-33-37-41-43)39-35-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,33,36-37,40-42H,3-16,21-32,34-35,38-39H2,1-2H3.
What are the key properties of heptatriaconta-9,28-dien-19-ylbenzene?
heptatriaconta-9,28-dien-19-ylbenzene has a molecular weight of 593.08 g/mol, XLogP of 15.63, 33 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for heptatriaconta-9,28-dien-19-ylbenzene is sourced from PubChem (CID 173349242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).