2-butan-2-yl-9-methylpentacene

C27H24 — CID 20764702

IUPAC2-butan-2-yl-9-methylpentacene
SMILESCCC(C)c1ccc2cc3cc4cc5cc(C)ccc5cc4cc3cc2c1
InChIInChI=1S/C27H24/c1-4-18(3)19-7-8-21-12-25-15-26-13-22-9-17(2)5-6-20(22)11-24(26)16-27(25)14-23(21)10-19/h5-16,18H,4H2,1-3H3
InChIKeyWWNLPTLRJHQAIM-UHFFFAOYSA-N
MW348.49 g/mol
LogP8.12
Rot. Bonds2

About 2-butan-2-yl-9-methylpentacene

2-butan-2-yl-9-methylpentacene (PubChem CID 20764702) has the molecular formula C27H24 and a molecular weight of 348.49 g/mol. Its IUPAC name is 2-butan-2-yl-9-methylpentacene.

Molecular Properties

Compound Name2-butan-2-yl-9-methylpentacene
PubChem CID20764702
Molecular FormulaC27H24
Molecular Weight348.49 g/mol
Exact Mass348.19
IUPAC Name2-butan-2-yl-9-methylpentacene
SMILESCCC(C)c1ccc2cc3cc4cc5cc(C)ccc5cc4cc3cc2c1
InChIInChI=1S/C27H24/c1-4-18(3)19-7-8-21-12-25-15-26-13-22-9-17(2)5-6-20(22)11-24(26)16-27(25)14-23(21)10-19/h5-16,18H,4H2,1-3H3
InChIKeyWWNLPTLRJHQAIM-UHFFFAOYSA-N
XLogP8.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.49
LogP ≤ 58.12
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

6-butan-2-ylnaphthalene-2,3-diol
CID 134463629
2,6-dimethylnaphthalene;propane
CID 142191183
2,9-dimethylpentacene
CID 11460950
1-butan-2-yl-4-methylbenzene;molecular hydrogen;propane
CID 144517328
6-butan-2-ylbenzo[f][1,3]benzodioxole
CID 142309916
1-(6-methylnaphthalen-2-yl)ethanethiol
CID 116866764
2-[1-(2,4-dimethylphenyl)propyl]anthracene
CID 141153672
butane;2-methylanthracene
CID 90696557
2,9-di(propan-2-yl)pentacene
CID 153380534
2-[amino-(6-methylnaphthalen-2-yl)methyl]-3-methylbutan-1-ol
CID 116945692
2-(2,5-dimethylhexan-3-yl)-6-methylnaphthalene;ethane
CID 143860570
butyl 2-(6-methylnaphthalen-2-yl)propanoate
CID 21412548

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-9-methylpentacene?
The IUPAC name of 2-butan-2-yl-9-methylpentacene (CID 20764702) is 2-butan-2-yl-9-methylpentacene.
What is the SMILES notation for 2-butan-2-yl-9-methylpentacene?
The canonical SMILES for 2-butan-2-yl-9-methylpentacene is CCC(C)c1ccc2cc3cc4cc5cc(C)ccc5cc4cc3cc2c1.
What is the InChIKey of 2-butan-2-yl-9-methylpentacene?
The InChIKey is WWNLPTLRJHQAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24/c1-4-18(3)19-7-8-21-12-25-15-26-13-22-9-17(2)5-6-20(22)11-24(26)16-27(25)14-23(21)10-19/h5-16,18H,4H2,1-3H3.
What are the key properties of 2-butan-2-yl-9-methylpentacene?
2-butan-2-yl-9-methylpentacene has a molecular weight of 348.49 g/mol, XLogP of 8.12, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-9-methylpentacene is sourced from PubChem (CID 20764702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).