anthracene-9,10-dione;benzo[a]phenalen-7-one

C31H18O3 — CID 157197753

IUPACanthracene-9,10-dione;benzo[a]phenalen-7-one
SMILESO=C1c2ccccc2-c2cccc3cccc1c23.O=C1c2ccccc2C(=O)c2ccccc21
InChIInChI=1S/C17H10O.C14H8O2/c18-17-14-8-2-1-7-12(14)13-9-3-5-11-6-4-10-15(17)16(11)13;15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-10H;1-8H
InChIKeyAQLFGRHORHMOCW-UHFFFAOYSA-N
MW438.48 g/mol
LogP6.51
Rot. Bonds

About anthracene-9,10-dione;benzo[a]phenalen-7-one

anthracene-9,10-dione;benzo[a]phenalen-7-one (PubChem CID 157197753) has the molecular formula C31H18O3 and a molecular weight of 438.48 g/mol. Its IUPAC name is anthracene-9,10-dione;benzo[a]phenalen-7-one.

Molecular Properties

Compound Nameanthracene-9,10-dione;benzo[a]phenalen-7-one
PubChem CID157197753
Molecular FormulaC31H18O3
Molecular Weight438.48 g/mol
Exact Mass438.13
IUPAC Nameanthracene-9,10-dione;benzo[a]phenalen-7-one
SMILESO=C1c2ccccc2-c2cccc3cccc1c23.O=C1c2ccccc2C(=O)c2ccccc21
InChIInChI=1S/C17H10O.C14H8O2/c18-17-14-8-2-1-7-12(14)13-9-3-5-11-6-4-10-15(17)16(11)13;15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-10H;1-8H
InChIKeyAQLFGRHORHMOCW-UHFFFAOYSA-N
XLogP6.51
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.48
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzo[a]phenalen-7-one;ethane
CID 90765972
fluoranthene
CID 139203734
benzo[a]phenalen-7-one;2-[bis(2-hydroxyethyl)amino]ethanol
CID 70501506
9-bromobenzo[a]phenalen-7-one
CID 118565290
2-hydroxybenzo[b]phenalen-7-one
CID 11242034
2-ethylbenzo[b]phenalen-7-one
CID 163449460
nonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(31),2,4,6,8,10,13,15,17,19,22,24,26,28(32),29,33-hexadecaene-12,21-dione
CID 8317
1-phenylbenzo[b]phenalen-7-one
CID 12547034
sodium;fluoren-9-one;hydride
CID 174594472
ethane;fluoranthene;triphenylene
CID 160720447
1-(7-oxobenzo[a]phenalen-1-yl)selanylbenzo[b]phenalen-7-one
CID 154105159
2-oxo-2lambda4-thiatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10,12,14(18),15-octaen-9-one
CID 13402446

Frequently Asked Questions

What is the IUPAC name of anthracene-9,10-dione;benzo[a]phenalen-7-one?
The IUPAC name of anthracene-9,10-dione;benzo[a]phenalen-7-one (CID 157197753) is anthracene-9,10-dione;benzo[a]phenalen-7-one.
What is the SMILES notation for anthracene-9,10-dione;benzo[a]phenalen-7-one?
The canonical SMILES for anthracene-9,10-dione;benzo[a]phenalen-7-one is O=C1c2ccccc2-c2cccc3cccc1c23.O=C1c2ccccc2C(=O)c2ccccc21.
What is the InChIKey of anthracene-9,10-dione;benzo[a]phenalen-7-one?
The InChIKey is AQLFGRHORHMOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10O.C14H8O2/c18-17-14-8-2-1-7-12(14)13-9-3-5-11-6-4-10-15(17)16(11)13;15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-10H;1-8H.
What are the key properties of anthracene-9,10-dione;benzo[a]phenalen-7-one?
anthracene-9,10-dione;benzo[a]phenalen-7-one has a molecular weight of 438.48 g/mol, XLogP of 6.51, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for anthracene-9,10-dione;benzo[a]phenalen-7-one is sourced from PubChem (CID 157197753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).