pentanonacontylbenzene

C101H196 — CID 165359347

IUPACpentanonacontylbenzene
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1ccccc1
InChIInChI=1S/C101H196/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-52-53-54-55-56-57-58-59-60-61-62-63-64-65-66-67-68-69-70-71-72-73-74-75-76-77-78-79-80-81-82-83-84-85-86-87-88-89-90-91-92-93-95-98-101-99-96-94-97-100-101/h94,96-97,99-100H,2-93,95,98H2,1H3
InChIKeySJESFCZNZBRQIE-UHFFFAOYSA-N
MW1410.68 g/mol
LogP38.53
Rot. Bonds94

About pentanonacontylbenzene

pentanonacontylbenzene (PubChem CID 165359347) has the molecular formula C101H196 and a molecular weight of 1410.68 g/mol. Its IUPAC name is pentanonacontylbenzene.

Molecular Properties

Compound Namepentanonacontylbenzene
PubChem CID165359347
Molecular FormulaC101H196
Molecular Weight1410.68 g/mol
Exact Mass1409.53
IUPAC Namepentanonacontylbenzene
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1ccccc1
InChIInChI=1S/C101H196/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-52-53-54-55-56-57-58-59-60-61-62-63-64-65-66-67-68-69-70-71-72-73-74-75-76-77-78-79-80-81-82-83-84-85-86-87-88-89-90-91-92-93-95-98-101-99-96-94-97-100-101/h94,96-97,99-100H,2-93,95,98H2,1H3
InChIKeySJESFCZNZBRQIE-UHFFFAOYSA-N
XLogP38.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds94
Heavy Atoms101
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001410.68
LogP ≤ 538.53
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
octaoctacontylbenzene
CID 165359374
hexylbenzene;hydrogen peroxide
CID 90001206
CID 67791041
CID 67791041
dodecylbenzene;sulfane
CID 20560423
azane;tetradecylbenzene
CID 70503489
potassium;hydride;octadecylbenzene
CID 173344678
sodium;hydride;pentadecylbenzene
CID 173461904
acetylene;dodecylbenzene;ethane
CID 91021097
magnesium;ethane;heptylbenzene;bromide
CID 175337230

Frequently Asked Questions

What is the IUPAC name of pentanonacontylbenzene?
The IUPAC name of pentanonacontylbenzene (CID 165359347) is pentanonacontylbenzene.
What is the SMILES notation for pentanonacontylbenzene?
The canonical SMILES for pentanonacontylbenzene is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1ccccc1.
What is the InChIKey of pentanonacontylbenzene?
The InChIKey is SJESFCZNZBRQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C101H196/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-52-53-54-55-56-57-58-59-60-61-62-63-64-65-66-67-68-69-70-71-72-73-74-75-76-77-78-79-80-81-82-83-84-85-86-87-88-89-90-91-92-93-95-98-101-99-96-94-97-100-101/h94,96-97,99-100H,2-93,95,98H2,1H3.
What are the key properties of pentanonacontylbenzene?
pentanonacontylbenzene has a molecular weight of 1410.68 g/mol, XLogP of 38.53, 94 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for pentanonacontylbenzene is sourced from PubChem (CID 165359347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).