1-(2-propan-2-ylhexyl)anthracene

C23H28 — CID 161352353

IUPAC1-(2-propan-2-ylhexyl)anthracene
SMILESCCCCC(Cc1cccc2cc3ccccc3cc12)C(C)C
InChIInChI=1S/C23H28/c1-4-5-9-18(17(2)3)14-21-12-8-13-22-15-19-10-6-7-11-20(19)16-23(21)22/h6-8,10-13,15-18H,4-5,9,14H2,1-3H3
InChIKeyVOBXZECGZJBQSH-UHFFFAOYSA-N
MW304.48 g/mol
LogP7.00
Rot. Bonds6

About 1-(2-propan-2-ylhexyl)anthracene

1-(2-propan-2-ylhexyl)anthracene (PubChem CID 161352353) has the molecular formula C23H28 and a molecular weight of 304.48 g/mol. Its IUPAC name is 1-(2-propan-2-ylhexyl)anthracene.

Molecular Properties

Compound Name1-(2-propan-2-ylhexyl)anthracene
PubChem CID161352353
Molecular FormulaC23H28
Molecular Weight304.48 g/mol
Exact Mass304.22
IUPAC Name1-(2-propan-2-ylhexyl)anthracene
SMILESCCCCC(Cc1cccc2cc3ccccc3cc12)C(C)C
InChIInChI=1S/C23H28/c1-4-5-9-18(17(2)3)14-21-12-8-13-22-15-19-10-6-7-11-20(19)16-23(21)22/h6-8,10-13,15-18H,4-5,9,14H2,1-3H3
InChIKeyVOBXZECGZJBQSH-UHFFFAOYSA-N
XLogP7.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.48
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

Benzo[a]pyrene
CID 2336
Anthracene
CID 8418
Phenanthrene
CID 995
Pyrene
CID 31423
1-Methylnaphthalene
CID 7002
3-Methylcholanthrene
CID 1674
BENZ(a)ANTHRACENE
CID 5954
Benzo(ghi)perylene
CID 9117
Benzo(E)Pyrene
CID 9128
Benzo(B)Fluoranthene
CID 9153
Fluoranthene
CID 9154
Benzo(K)Fluoranthene
CID 9158

Frequently Asked Questions

What is the IUPAC name of 1-(2-propan-2-ylhexyl)anthracene?
The IUPAC name of 1-(2-propan-2-ylhexyl)anthracene (CID 161352353) is 1-(2-propan-2-ylhexyl)anthracene.
What is the SMILES notation for 1-(2-propan-2-ylhexyl)anthracene?
The canonical SMILES for 1-(2-propan-2-ylhexyl)anthracene is CCCCC(Cc1cccc2cc3ccccc3cc12)C(C)C.
What is the InChIKey of 1-(2-propan-2-ylhexyl)anthracene?
The InChIKey is VOBXZECGZJBQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28/c1-4-5-9-18(17(2)3)14-21-12-8-13-22-15-19-10-6-7-11-20(19)16-23(21)22/h6-8,10-13,15-18H,4-5,9,14H2,1-3H3.
What are the key properties of 1-(2-propan-2-ylhexyl)anthracene?
1-(2-propan-2-ylhexyl)anthracene has a molecular weight of 304.48 g/mol, XLogP of 7.00, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-propan-2-ylhexyl)anthracene is sourced from PubChem (CID 161352353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).