1-methyl-1,2-dioctyl-2H-anthracene

C31H46 — CID 159077305

IUPAC1-methyl-1,2-dioctyl-2H-anthracene
SMILESCCCCCCCCC1C=Cc2cc3ccccc3cc2C1(C)CCCCCCCC
InChIInChI=1S/C31H46/c1-4-6-8-10-12-14-20-29-22-21-28-24-26-18-15-16-19-27(26)25-30(28)31(29,3)23-17-13-11-9-7-5-2/h15-16,18-19,21-22,24-25,29H,4-14,17,20,23H2,1-3H3
InChIKeyHSLQIGFHLOPUOG-UHFFFAOYSA-N
MW418.71 g/mol
LogP10.24
Rot. Bonds14

About 1-methyl-1,2-dioctyl-2H-anthracene

1-methyl-1,2-dioctyl-2H-anthracene (PubChem CID 159077305) has the molecular formula C31H46 and a molecular weight of 418.71 g/mol. Its IUPAC name is 1-methyl-1,2-dioctyl-2H-anthracene.

Molecular Properties

Compound Name1-methyl-1,2-dioctyl-2H-anthracene
PubChem CID159077305
Molecular FormulaC31H46
Molecular Weight418.71 g/mol
Exact Mass418.36
IUPAC Name1-methyl-1,2-dioctyl-2H-anthracene
SMILESCCCCCCCCC1C=Cc2cc3ccccc3cc2C1(C)CCCCCCCC
InChIInChI=1S/C31H46/c1-4-6-8-10-12-14-20-29-22-21-28-24-26-18-15-16-19-27(26)25-30(28)31(29,3)23-17-13-11-9-7-5-2/h15-16,18-19,21-22,24-25,29H,4-14,17,20,23H2,1-3H3
InChIKeyHSLQIGFHLOPUOG-UHFFFAOYSA-N
XLogP10.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.71
LogP ≤ 510.24
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

1-methyl-2-octyl-N-phenyl-2H-naphthalen-1-amine
CID 176895478
CID 162143943
CID 162143943
1,2,6-tributyl-2H-naphthalene-1-sulfonic acid
CID 141011691
anthracene;hexan-1-ol
CID 174457209
2-propyl-2H-anthracen-1-one
CID 156777722
heptane;phenanthrene
CID 157482146
9,9-didecylfluorene
CID 5135289
2,3-diheptylanthracene
CID 14089075
9,9-di(docosyl)fluorene
CID 22568526
2,3-dioctadecylpentacene
CID 91251003
5-dodecyl-6-phenyl-5-propylcyclohexa-1,3-diene
CID 174623431
4-methyl-1,6-dioctadecylcyclohexa-2,4-dien-1-ol
CID 172729021

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1,2-dioctyl-2H-anthracene?
The IUPAC name of 1-methyl-1,2-dioctyl-2H-anthracene (CID 159077305) is 1-methyl-1,2-dioctyl-2H-anthracene.
What is the SMILES notation for 1-methyl-1,2-dioctyl-2H-anthracene?
The canonical SMILES for 1-methyl-1,2-dioctyl-2H-anthracene is CCCCCCCCC1C=Cc2cc3ccccc3cc2C1(C)CCCCCCCC.
What is the InChIKey of 1-methyl-1,2-dioctyl-2H-anthracene?
The InChIKey is HSLQIGFHLOPUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46/c1-4-6-8-10-12-14-20-29-22-21-28-24-26-18-15-16-19-27(26)25-30(28)31(29,3)23-17-13-11-9-7-5-2/h15-16,18-19,21-22,24-25,29H,4-14,17,20,23H2,1-3H3.
What are the key properties of 1-methyl-1,2-dioctyl-2H-anthracene?
1-methyl-1,2-dioctyl-2H-anthracene has a molecular weight of 418.71 g/mol, XLogP of 10.24, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1,2-dioctyl-2H-anthracene is sourced from PubChem (CID 159077305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).