2,3-dioctadecylpentacene

C58H86 — CID 91251003

IUPAC2,3-dioctadecylpentacene
SMILESCCCCCCCCCCCCCCCCCCc1cc2cc3cc4cc5ccccc5cc4cc3cc2cc1CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C58H86/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-49-41-53-45-57-47-55-43-51-39-35-36-40-52(51)44-56(55)48-58(57)46-54(53)42-50(49)38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36,39-48H,3-34,37-38H2,1-2H3
InChIKeyYIINHBYACDZWGV-UHFFFAOYSA-N
MW783.33 g/mol
LogP19.91
Rot. Bonds34

About 2,3-dioctadecylpentacene

2,3-dioctadecylpentacene (PubChem CID 91251003) has the molecular formula C58H86 and a molecular weight of 783.33 g/mol. Its IUPAC name is 2,3-dioctadecylpentacene.

Molecular Properties

Compound Name2,3-dioctadecylpentacene
PubChem CID91251003
Molecular FormulaC58H86
Molecular Weight783.33 g/mol
Exact Mass782.67
IUPAC Name2,3-dioctadecylpentacene
SMILESCCCCCCCCCCCCCCCCCCc1cc2cc3cc4cc5ccccc5cc4cc3cc2cc1CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C58H86/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-49-41-53-45-57-47-55-43-51-39-35-36-40-52(51)44-56(55)48-58(57)46-54(53)42-50(49)38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36,39-48H,3-34,37-38H2,1-2H3
InChIKeyYIINHBYACDZWGV-UHFFFAOYSA-N
XLogP19.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds34
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.33
LogP ≤ 519.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2,3-diheptylanthracene
CID 14089075
1-dodecylpentacene
CID 141370235
8,9,22,23-tetradodecylheptacyclo[14.12.0.02,15.04,13.06,11.018,27.020,25]octacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecaene
CID 46220875
2-octylanthracene
CID 23131226
3-decyl-N-methylnaphthalen-2-amine
CID 174703904
2,3,8,9-tetrabutyltetracene
CID 102053257
lithium;1-hexylanthracene;hydride
CID 174350658
1,2-di(undecyl)benzene
CID 3019479
1-dodecyl-2-hexylbenzene
CID 19371073
1-nonyl-2-pentylbenzene
CID 54050070
1-hexadecyl-2-pentylbenzene
CID 53438584
1,2-di(nonadecyl)benzene
CID 101289987

Frequently Asked Questions

What is the IUPAC name of 2,3-dioctadecylpentacene?
The IUPAC name of 2,3-dioctadecylpentacene (CID 91251003) is 2,3-dioctadecylpentacene.
What is the SMILES notation for 2,3-dioctadecylpentacene?
The canonical SMILES for 2,3-dioctadecylpentacene is CCCCCCCCCCCCCCCCCCc1cc2cc3cc4cc5ccccc5cc4cc3cc2cc1CCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2,3-dioctadecylpentacene?
The InChIKey is YIINHBYACDZWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H86/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-49-41-53-45-57-47-55-43-51-39-35-36-40-52(51)44-56(55)48-58(57)46-54(53)42-50(49)38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36,39-48H,3-34,37-38H2,1-2H3.
What are the key properties of 2,3-dioctadecylpentacene?
2,3-dioctadecylpentacene has a molecular weight of 783.33 g/mol, XLogP of 19.91, 34 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dioctadecylpentacene is sourced from PubChem (CID 91251003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).