1,2,3,4,4a,14a-hexahydropentacene

C22H20 — CID 91093337

IUPAC1,2,3,4,4a,14a-hexahydropentacene
SMILESC1=c2cc3cc4ccccc4cc3cc2=CC2CCCCC12
InChIInChI=1S/C22H20/c1-2-6-16-10-20-14-22-12-18-8-4-3-7-17(18)11-21(22)13-19(20)9-15(16)5-1/h1-2,5-6,9-14,17-18H,3-4,7-8H2
InChIKeyQUQKEUYHRHBEFG-UHFFFAOYSA-N
MW284.40 g/mol
LogP4.37
Rot. Bonds

About 1,2,3,4,4a,14a-hexahydropentacene

1,2,3,4,4a,14a-hexahydropentacene (PubChem CID 91093337) has the molecular formula C22H20 and a molecular weight of 284.40 g/mol. Its IUPAC name is 1,2,3,4,4a,14a-hexahydropentacene.

Molecular Properties

Compound Name1,2,3,4,4a,14a-hexahydropentacene
PubChem CID91093337
Molecular FormulaC22H20
Molecular Weight284.40 g/mol
Exact Mass284.16
IUPAC Name1,2,3,4,4a,14a-hexahydropentacene
SMILESC1=c2cc3cc4ccccc4cc3cc2=CC2CCCCC12
InChIInChI=1S/C22H20/c1-2-6-16-10-20-14-22-12-18-8-4-3-7-17(18)11-21(22)13-19(20)9-15(16)5-1/h1-2,5-6,9-14,17-18H,3-4,7-8H2
InChIKeyQUQKEUYHRHBEFG-UHFFFAOYSA-N
XLogP4.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 54.37
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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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,14a-hexahydropentacene?
The IUPAC name of 1,2,3,4,4a,14a-hexahydropentacene (CID 91093337) is 1,2,3,4,4a,14a-hexahydropentacene.
What is the SMILES notation for 1,2,3,4,4a,14a-hexahydropentacene?
The canonical SMILES for 1,2,3,4,4a,14a-hexahydropentacene is C1=c2cc3cc4ccccc4cc3cc2=CC2CCCCC12.
What is the InChIKey of 1,2,3,4,4a,14a-hexahydropentacene?
The InChIKey is QUQKEUYHRHBEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20/c1-2-6-16-10-20-14-22-12-18-8-4-3-7-17(18)11-21(22)13-19(20)9-15(16)5-1/h1-2,5-6,9-14,17-18H,3-4,7-8H2.
What are the key properties of 1,2,3,4,4a,14a-hexahydropentacene?
1,2,3,4,4a,14a-hexahydropentacene has a molecular weight of 284.40 g/mol, XLogP of 4.37, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,14a-hexahydropentacene is sourced from PubChem (CID 91093337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).