1,2-di(nonyl)-3-tritetracontan-11-ylbenzene

C67H128 — CID 90921779

IUPAC1,2-di(nonyl)-3-tritetracontan-11-ylbenzene
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCC)c1cccc(CCCCCCCCC)c1CCCCCCCCC
InChIInChI=1S/C67H128/c1-5-9-13-17-21-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-48-51-54-59-64(58-53-50-47-22-18-14-10-6-2)67-63-57-61-65(60-55-49-45-19-15-11-7-3)66(67)62-56-52-46-20-16-12-8-4/h57,61,63-64H,5-56,58-60,62H2,1-4H3
InChIKeyBLSTWQMLBZLYNC-UHFFFAOYSA-N
MW933.76 g/mol
LogP25.00
Rot. Bonds57

About 1,2-di(nonyl)-3-tritetracontan-11-ylbenzene

1,2-di(nonyl)-3-tritetracontan-11-ylbenzene (PubChem CID 90921779) has the molecular formula C67H128 and a molecular weight of 933.76 g/mol. Its IUPAC name is 1,2-di(nonyl)-3-tritetracontan-11-ylbenzene.

Molecular Properties

Compound Name1,2-di(nonyl)-3-tritetracontan-11-ylbenzene
PubChem CID90921779
Molecular FormulaC67H128
Molecular Weight933.76 g/mol
Exact Mass933.00
IUPAC Name1,2-di(nonyl)-3-tritetracontan-11-ylbenzene
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCC)c1cccc(CCCCCCCCC)c1CCCCCCCCC
InChIInChI=1S/C67H128/c1-5-9-13-17-21-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-48-51-54-59-64(58-53-50-47-22-18-14-10-6-2)67-63-57-61-65(60-55-49-45-19-15-11-7-3)66(67)62-56-52-46-20-16-12-8-4/h57,61,63-64H,5-56,58-60,62H2,1-4H3
InChIKeyBLSTWQMLBZLYNC-UHFFFAOYSA-N
XLogP25.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds57
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500933.76
LogP ≤ 525.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 141216645
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CID 15920121
1-ethyl-2-hexyl-3-propan-2-ylbenzene
CID 141013898
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Frequently Asked Questions

What is the IUPAC name of 1,2-di(nonyl)-3-tritetracontan-11-ylbenzene?
The IUPAC name of 1,2-di(nonyl)-3-tritetracontan-11-ylbenzene (CID 90921779) is 1,2-di(nonyl)-3-tritetracontan-11-ylbenzene.
What is the SMILES notation for 1,2-di(nonyl)-3-tritetracontan-11-ylbenzene?
The canonical SMILES for 1,2-di(nonyl)-3-tritetracontan-11-ylbenzene is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCC)c1cccc(CCCCCCCCC)c1CCCCCCCCC.
What is the InChIKey of 1,2-di(nonyl)-3-tritetracontan-11-ylbenzene?
The InChIKey is BLSTWQMLBZLYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H128/c1-5-9-13-17-21-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-48-51-54-59-64(58-53-50-47-22-18-14-10-6-2)67-63-57-61-65(60-55-49-45-19-15-11-7-3)66(67)62-56-52-46-20-16-12-8-4/h57,61,63-64H,5-56,58-60,62H2,1-4H3.
What are the key properties of 1,2-di(nonyl)-3-tritetracontan-11-ylbenzene?
1,2-di(nonyl)-3-tritetracontan-11-ylbenzene has a molecular weight of 933.76 g/mol, XLogP of 25.00, 57 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-di(nonyl)-3-tritetracontan-11-ylbenzene is sourced from PubChem (CID 90921779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).