heptacene-7,16-dione

C30H16O2 — CID 44720481

IUPACheptacene-7,16-dione
SMILESO=C1c2cc3cc4ccccc4cc3cc2C(=O)c2cc3cc4ccccc4cc3cc21
InChIInChI=1S/C30H16O2/c31-29-25-13-21-9-17-5-1-2-6-18(17)10-22(21)14-26(25)30(32)28-16-24-12-20-8-4-3-7-19(20)11-23(24)15-27(28)29/h1-16H
InChIKeyZEXIEEAXOZWQFQ-UHFFFAOYSA-N
MW408.46 g/mol
LogP7.07
Rot. Bonds

About heptacene-7,16-dione

heptacene-7,16-dione (PubChem CID 44720481) has the molecular formula C30H16O2 and a molecular weight of 408.46 g/mol. Its IUPAC name is heptacene-7,16-dione.

Molecular Properties

Compound Nameheptacene-7,16-dione
PubChem CID44720481
Molecular FormulaC30H16O2
Molecular Weight408.46 g/mol
Exact Mass408.12
IUPAC Nameheptacene-7,16-dione
SMILESO=C1c2cc3cc4ccccc4cc3cc2C(=O)c2cc3cc4ccccc4cc3cc21
InChIInChI=1S/C30H16O2/c31-29-25-13-21-9-17-5-1-2-6-18(17)10-22(21)14-26(25)30(32)28-16-24-12-20-8-4-3-7-19(20)11-23(24)15-27(28)29/h1-16H
InChIKeyZEXIEEAXOZWQFQ-UHFFFAOYSA-N
XLogP7.07
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.46
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of heptacene-7,16-dione?
The IUPAC name of heptacene-7,16-dione (CID 44720481) is heptacene-7,16-dione.
What is the SMILES notation for heptacene-7,16-dione?
The canonical SMILES for heptacene-7,16-dione is O=C1c2cc3cc4ccccc4cc3cc2C(=O)c2cc3cc4ccccc4cc3cc21.
What is the InChIKey of heptacene-7,16-dione?
The InChIKey is ZEXIEEAXOZWQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H16O2/c31-29-25-13-21-9-17-5-1-2-6-18(17)10-22(21)14-26(25)30(32)28-16-24-12-20-8-4-3-7-19(20)11-23(24)15-27(28)29/h1-16H.
What are the key properties of heptacene-7,16-dione?
heptacene-7,16-dione has a molecular weight of 408.46 g/mol, XLogP of 7.07, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptacene-7,16-dione is sourced from PubChem (CID 44720481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).