1,2-bis(2-octyldecyl)anthracene

C50H82 — CID 174690477

IUPAC1,2-bis(2-octyldecyl)anthracene
SMILESCCCCCCCCC(CCCCCCCC)Cc1ccc2cc3ccccc3cc2c1CC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C50H82/c1-5-9-13-17-21-25-31-43(32-26-22-18-14-10-6-2)39-47-37-38-48-41-45-35-29-30-36-46(45)42-50(48)49(47)40-44(33-27-23-19-15-11-7-3)34-28-24-20-16-12-8-4/h29-30,35-38,41-44H,5-28,31-34,39-40H2,1-4H3
InChIKeyRNLJCDAWOBVOTJ-UHFFFAOYSA-N
MW683.21 g/mol
LogP17.31
Rot. Bonds32

About 1,2-bis(2-octyldecyl)anthracene

1,2-bis(2-octyldecyl)anthracene (PubChem CID 174690477) has the molecular formula C50H82 and a molecular weight of 683.21 g/mol. Its IUPAC name is 1,2-bis(2-octyldecyl)anthracene.

Molecular Properties

Compound Name1,2-bis(2-octyldecyl)anthracene
PubChem CID174690477
Molecular FormulaC50H82
Molecular Weight683.21 g/mol
Exact Mass682.64
IUPAC Name1,2-bis(2-octyldecyl)anthracene
SMILESCCCCCCCCC(CCCCCCCC)Cc1ccc2cc3ccccc3cc2c1CC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C50H82/c1-5-9-13-17-21-25-31-43(32-26-22-18-14-10-6-2)39-47-37-38-48-41-45-35-29-30-36-46(45)42-50(48)49(47)40-44(33-27-23-19-15-11-7-3)34-28-24-20-16-12-8-4/h29-30,35-38,41-44H,5-28,31-34,39-40H2,1-4H3
InChIKeyRNLJCDAWOBVOTJ-UHFFFAOYSA-N
XLogP17.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds32
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.21
LogP ≤ 517.31
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

1-tridecan-7-ylanthracene
CID 150514951
1-octylanthracen-2-amine
CID 87887472
1,2-diethylanthracene
CID 19372429
2-(2-hexyl-5-propylundecyl)benzenethiol
CID 173386927
1-ethenyl-2-heptylanthracene
CID 173321573
1-ethenyl-2-hexylanthracene
CID 18927849
1-dodecylpentacene
CID 141370235
2-ethenyl-1-heptylanthracene
CID 19033824
lithium;1-hexylanthracene;hydride
CID 174350658
N-dodecyl-2-icosyl-N-octylanthracen-1-amine
CID 141301585
heptane;phenanthrene
CID 157482146
1-(2-propan-2-ylhexyl)anthracene
CID 161352353

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(2-octyldecyl)anthracene?
The IUPAC name of 1,2-bis(2-octyldecyl)anthracene (CID 174690477) is 1,2-bis(2-octyldecyl)anthracene.
What is the SMILES notation for 1,2-bis(2-octyldecyl)anthracene?
The canonical SMILES for 1,2-bis(2-octyldecyl)anthracene is CCCCCCCCC(CCCCCCCC)Cc1ccc2cc3ccccc3cc2c1CC(CCCCCCCC)CCCCCCCC.
What is the InChIKey of 1,2-bis(2-octyldecyl)anthracene?
The InChIKey is RNLJCDAWOBVOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H82/c1-5-9-13-17-21-25-31-43(32-26-22-18-14-10-6-2)39-47-37-38-48-41-45-35-29-30-36-46(45)42-50(48)49(47)40-44(33-27-23-19-15-11-7-3)34-28-24-20-16-12-8-4/h29-30,35-38,41-44H,5-28,31-34,39-40H2,1-4H3.
What are the key properties of 1,2-bis(2-octyldecyl)anthracene?
1,2-bis(2-octyldecyl)anthracene has a molecular weight of 683.21 g/mol, XLogP of 17.31, 32 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(2-octyldecyl)anthracene is sourced from PubChem (CID 174690477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).