1,1,37,37-tetrachloro-19-pentylheptatriaconta-9,28-diene

C42H78Cl4 — CID 54235384

IUPAC1,1,37,37-tetrachloro-19-pentylheptatriaconta-9,28-diene
SMILESCCCCCC(CCCCCCCCC=CCCCCCCCC(Cl)Cl)CCCCCCCCC=CCCCCCCCC(Cl)Cl
InChIInChI=1S/C42H78Cl4/c1-2-3-30-35-40(36-31-26-22-18-14-10-6-4-8-12-16-20-24-28-33-38-41(43)44)37-32-27-23-19-15-11-7-5-9-13-17-21-25-29-34-39-42(45)46/h4-5,8-9,40-42H,2-3,6-7,10-39H2,1H3
InChIKeyQMEXCZAQZKMQLV-UHFFFAOYSA-N
MW724.90 g/mol
LogP17.61
Rot. Bonds38

About 1,1,37,37-tetrachloro-19-pentylheptatriaconta-9,28-diene

1,1,37,37-tetrachloro-19-pentylheptatriaconta-9,28-diene (PubChem CID 54235384) has the molecular formula C42H78Cl4 and a molecular weight of 724.90 g/mol. Its IUPAC name is 1,1,37,37-tetrachloro-19-pentylheptatriaconta-9,28-diene.

Molecular Properties

Compound Name1,1,37,37-tetrachloro-19-pentylheptatriaconta-9,28-diene
PubChem CID54235384
Molecular FormulaC42H78Cl4
Molecular Weight724.90 g/mol
Exact Mass722.49
IUPAC Name1,1,37,37-tetrachloro-19-pentylheptatriaconta-9,28-diene
SMILESCCCCCC(CCCCCCCCC=CCCCCCCCC(Cl)Cl)CCCCCCCCC=CCCCCCCCC(Cl)Cl
InChIInChI=1S/C42H78Cl4/c1-2-3-30-35-40(36-31-26-22-18-14-10-6-4-8-12-16-20-24-28-33-38-41(43)44)37-32-27-23-19-15-11-7-5-9-13-17-21-25-29-34-39-42(45)46/h4-5,8-9,40-42H,2-3,6-7,10-39H2,1H3
InChIKeyQMEXCZAQZKMQLV-UHFFFAOYSA-N
XLogP17.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds38
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.90
LogP ≤ 517.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 173194543
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CID 175294626
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CID 173194393
(E)-19-ethylhexacos-12-ene
CID 173194168
16-ethyldocos-10-ene
CID 91389222
3-octadec-9-enylpentane-1,5-diol
CID 91381537
19-propyltritriaconta-6,9,24-triene
CID 54372361
1,1-dichloroheptane
CID 13184
docos-5-ene
CID 54227700
nonadec-5-ene
CID 543596
N-methyl-3-nonylicos-11-en-1-amine
CID 166036929

Frequently Asked Questions

What is the IUPAC name of 1,1,37,37-tetrachloro-19-pentylheptatriaconta-9,28-diene?
The IUPAC name of 1,1,37,37-tetrachloro-19-pentylheptatriaconta-9,28-diene (CID 54235384) is 1,1,37,37-tetrachloro-19-pentylheptatriaconta-9,28-diene.
What is the SMILES notation for 1,1,37,37-tetrachloro-19-pentylheptatriaconta-9,28-diene?
The canonical SMILES for 1,1,37,37-tetrachloro-19-pentylheptatriaconta-9,28-diene is CCCCCC(CCCCCCCCC=CCCCCCCCC(Cl)Cl)CCCCCCCCC=CCCCCCCCC(Cl)Cl.
What is the InChIKey of 1,1,37,37-tetrachloro-19-pentylheptatriaconta-9,28-diene?
The InChIKey is QMEXCZAQZKMQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H78Cl4/c1-2-3-30-35-40(36-31-26-22-18-14-10-6-4-8-12-16-20-24-28-33-38-41(43)44)37-32-27-23-19-15-11-7-5-9-13-17-21-25-29-34-39-42(45)46/h4-5,8-9,40-42H,2-3,6-7,10-39H2,1H3.
What are the key properties of 1,1,37,37-tetrachloro-19-pentylheptatriaconta-9,28-diene?
1,1,37,37-tetrachloro-19-pentylheptatriaconta-9,28-diene has a molecular weight of 724.90 g/mol, XLogP of 17.61, 38 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,37,37-tetrachloro-19-pentylheptatriaconta-9,28-diene is sourced from PubChem (CID 54235384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).