octaoctacontylbenzene

C94H182 — CID 165359374

IUPACoctaoctacontylbenzene
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1ccccc1
InChIInChI=1S/C94H182/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-52-53-54-55-56-57-58-59-60-61-62-63-64-65-66-67-68-69-70-71-72-73-74-75-76-77-78-79-80-81-82-83-84-85-86-88-91-94-92-89-87-90-93-94/h87,89-90,92-93H,2-86,88,91H2,1H3
InChIKeyIYVBVMKZGWXZNT-UHFFFAOYSA-N
MW1312.49 g/mol
LogP35.80
Rot. Bonds87

About octaoctacontylbenzene

octaoctacontylbenzene (PubChem CID 165359374) has the molecular formula C94H182 and a molecular weight of 1312.49 g/mol. Its IUPAC name is octaoctacontylbenzene.

Molecular Properties

Compound Nameoctaoctacontylbenzene
PubChem CID165359374
Molecular FormulaC94H182
Molecular Weight1312.49 g/mol
Exact Mass1311.42
IUPAC Nameoctaoctacontylbenzene
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1ccccc1
InChIInChI=1S/C94H182/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-52-53-54-55-56-57-58-59-60-61-62-63-64-65-66-67-68-69-70-71-72-73-74-75-76-77-78-79-80-81-82-83-84-85-86-88-91-94-92-89-87-90-93-94/h87,89-90,92-93H,2-86,88,91H2,1H3
InChIKeyIYVBVMKZGWXZNT-UHFFFAOYSA-N
XLogP35.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds87
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001312.49
LogP ≤ 535.80
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

octylbenzene
CID 16607
octacosylbenzene
CID 14228596
pentadecane;pentadecylbenzene
CID 174970881
pentanonacontylbenzene
CID 165359347
hexylbenzene;hydrogen peroxide
CID 90001206
CID 67791041
CID 67791041
dodecylbenzene;sulfane
CID 20560423
azane;tetradecylbenzene
CID 70503489
sodium;hydride;pentadecylbenzene
CID 173461904
potassium;hydride;octadecylbenzene
CID 173344678
acetylene;dodecylbenzene;ethane
CID 91021097
magnesium;ethane;heptylbenzene;bromide
CID 175337230

Frequently Asked Questions

What is the IUPAC name of octaoctacontylbenzene?
The IUPAC name of octaoctacontylbenzene (CID 165359374) is octaoctacontylbenzene.
What is the SMILES notation for octaoctacontylbenzene?
The canonical SMILES for octaoctacontylbenzene is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1ccccc1.
What is the InChIKey of octaoctacontylbenzene?
The InChIKey is IYVBVMKZGWXZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H182/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-52-53-54-55-56-57-58-59-60-61-62-63-64-65-66-67-68-69-70-71-72-73-74-75-76-77-78-79-80-81-82-83-84-85-86-88-91-94-92-89-87-90-93-94/h87,89-90,92-93H,2-86,88,91H2,1H3.
What are the key properties of octaoctacontylbenzene?
octaoctacontylbenzene has a molecular weight of 1312.49 g/mol, XLogP of 35.80, 87 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for octaoctacontylbenzene is sourced from PubChem (CID 165359374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).