benzo[j]aceanthrylene-1,2-dione

C20H10O2 — CID 13450607

IUPACbenzo[j]aceanthrylene-1,2-dione
SMILESO=C1C(=O)c2c3ccc4ccccc4c3cc3cccc1c23
InChIInChI=1S/C20H10O2/c21-19-15-7-3-5-12-10-16-13-6-2-1-4-11(13)8-9-14(16)18(17(12)15)20(19)22/h1-10H
InChIKeyWGCPWJBVPVSJQE-UHFFFAOYSA-N
MW282.30 g/mol
LogP4.53
Rot. Bonds

About benzo[j]aceanthrylene-1,2-dione

benzo[j]aceanthrylene-1,2-dione (PubChem CID 13450607) has the molecular formula C20H10O2 and a molecular weight of 282.30 g/mol. Its IUPAC name is benzo[j]aceanthrylene-1,2-dione.

Molecular Properties

Compound Namebenzo[j]aceanthrylene-1,2-dione
PubChem CID13450607
Molecular FormulaC20H10O2
Molecular Weight282.30 g/mol
Exact Mass282.07
IUPAC Namebenzo[j]aceanthrylene-1,2-dione
SMILESO=C1C(=O)c2c3ccc4ccccc4c3cc3cccc1c23
InChIInChI=1S/C20H10O2/c21-19-15-7-3-5-12-10-16-13-6-2-1-4-11(13)8-9-14(16)18(17(12)15)20(19)22/h1-10H
InChIKeyWGCPWJBVPVSJQE-UHFFFAOYSA-N
XLogP4.53
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

pentacyclo[11.6.1.02,11.05,10.016,20]icosa-1,3,5,7,9,11,13(20),16,18-nonaene-14,15-dione
CID 59171863
undecacyclo[30.16.0.02,7.08,25.09,22.012,21.013,18.026,31.033,46.036,45.037,42]octatetraconta-1(32),2,4,6,8(25),9(22),10,12(21),13,15,17,19,23,26,28,30,33(46),34,36(45),37,39,41,43,47-tetracosaene
CID 140861554
octacyclo[19.10.1.02,19.05,18.06,11.012,17.025,32.026,31]dotriaconta-1(32),2(19),3,5(18),6,8,10,12,14,16,20,22,24,26,28,30-hexadecaene
CID 139946483
3-naphthalen-1-yl-1,2-bis(2-naphthalen-1-ylphenyl)chrysene
CID 175811035
2-phenanthren-1-ylfluoren-9-one
CID 90732038
1-(4-fluoranthen-1-ylnaphthalen-1-yl)fluoranthene
CID 139892613
benzo[a]pyrene;fluoranthene;naphthalene;phenanthrene;pyrene
CID 159525445
heptacyclo[13.11.1.12,6.011,27.017,26.018,23.010,28]octacosa-1(27),2(28),3,5,9,11,13,15,17(26),18,20,22,24-tridecaen-7-one
CID 141036059
2-naphthalen-1-yl-1-(2-naphthalen-1-ylphenyl)fluoranthene
CID 166134124
15-bromopentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,6,8,10,12,14(19),15,17-decaene
CID 87763316
16-benzo[a]anthracen-7-ylhexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaene
CID 167413015
1-[1-(2-phenanthren-1-ylphenyl)naphthalen-2-yl]picene
CID 166133840

Frequently Asked Questions

What is the IUPAC name of benzo[j]aceanthrylene-1,2-dione?
The IUPAC name of benzo[j]aceanthrylene-1,2-dione (CID 13450607) is benzo[j]aceanthrylene-1,2-dione.
What is the SMILES notation for benzo[j]aceanthrylene-1,2-dione?
The canonical SMILES for benzo[j]aceanthrylene-1,2-dione is O=C1C(=O)c2c3ccc4ccccc4c3cc3cccc1c23.
What is the InChIKey of benzo[j]aceanthrylene-1,2-dione?
The InChIKey is WGCPWJBVPVSJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10O2/c21-19-15-7-3-5-12-10-16-13-6-2-1-4-11(13)8-9-14(16)18(17(12)15)20(19)22/h1-10H.
What are the key properties of benzo[j]aceanthrylene-1,2-dione?
benzo[j]aceanthrylene-1,2-dione has a molecular weight of 282.30 g/mol, XLogP of 4.53, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[j]aceanthrylene-1,2-dione is sourced from PubChem (CID 13450607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).