2-methyl-9-penta-1,3-diynylpentacene

C28H18 — CID 159897297

IUPAC2-methyl-9-penta-1,3-diynylpentacene
SMILESCC#CC#Cc1ccc2cc3cc4cc5cc(C)ccc5cc4cc3cc2c1
InChIInChI=1S/C28H18/c1-3-4-5-6-20-8-10-22-14-26-17-27-15-23-11-19(2)7-9-21(23)13-25(27)18-28(26)16-24(22)12-20/h7-18H,1-2H3
InChIKeyHWEQRZLMONDHCS-UHFFFAOYSA-N
MW354.45 g/mol
LogP6.98
Rot. Bonds

About 2-methyl-9-penta-1,3-diynylpentacene

2-methyl-9-penta-1,3-diynylpentacene (PubChem CID 159897297) has the molecular formula C28H18 and a molecular weight of 354.45 g/mol. Its IUPAC name is 2-methyl-9-penta-1,3-diynylpentacene.

Molecular Properties

Compound Name2-methyl-9-penta-1,3-diynylpentacene
PubChem CID159897297
Molecular FormulaC28H18
Molecular Weight354.45 g/mol
Exact Mass354.14
IUPAC Name2-methyl-9-penta-1,3-diynylpentacene
SMILESCC#CC#Cc1ccc2cc3cc4cc5cc(C)ccc5cc4cc3cc2c1
InChIInChI=1S/C28H18/c1-3-4-5-6-20-8-10-22-14-26-17-27-15-23-11-19(2)7-9-21(23)13-25(27)18-28(26)16-24(22)12-20/h7-18H,1-2H3
InChIKeyHWEQRZLMONDHCS-UHFFFAOYSA-N
XLogP6.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.45
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-9-penta-1,3-diynylpentacene?
The IUPAC name of 2-methyl-9-penta-1,3-diynylpentacene (CID 159897297) is 2-methyl-9-penta-1,3-diynylpentacene.
What is the SMILES notation for 2-methyl-9-penta-1,3-diynylpentacene?
The canonical SMILES for 2-methyl-9-penta-1,3-diynylpentacene is CC#CC#Cc1ccc2cc3cc4cc5cc(C)ccc5cc4cc3cc2c1.
What is the InChIKey of 2-methyl-9-penta-1,3-diynylpentacene?
The InChIKey is HWEQRZLMONDHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18/c1-3-4-5-6-20-8-10-22-14-26-17-27-15-23-11-19(2)7-9-21(23)13-25(27)18-28(26)16-24(22)12-20/h7-18H,1-2H3.
What are the key properties of 2-methyl-9-penta-1,3-diynylpentacene?
2-methyl-9-penta-1,3-diynylpentacene has a molecular weight of 354.45 g/mol, XLogP of 6.98, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-9-penta-1,3-diynylpentacene is sourced from PubChem (CID 159897297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).