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

C20H10O2 — CID 59171863

IUPACpentacyclo[11.6.1.02,11.05,10.016,20]icosa-1,3,5,7,9,11,13(20),16,18-nonaene-14,15-dione
SMILESO=C1C(=O)c2cc3c4ccccc4ccc3c3cccc1c23
InChIInChI=1S/C20H10O2/c21-19-15-7-3-6-14-13-9-8-11-4-1-2-5-12(11)16(13)10-17(18(14)15)20(19)22/h1-10H
InChIKeyGQZRAPPLZJFWIZ-UHFFFAOYSA-N
MW282.30 g/mol
LogP4.53
Rot. Bonds

About 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

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 (PubChem CID 59171863) has the molecular formula C20H10O2 and a molecular weight of 282.30 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepentacyclo[11.6.1.02,11.05,10.016,20]icosa-1,3,5,7,9,11,13(20),16,18-nonaene-14,15-dione
PubChem CID59171863
Molecular FormulaC20H10O2
Molecular Weight282.30 g/mol
Exact Mass282.07
IUPAC Namepentacyclo[11.6.1.02,11.05,10.016,20]icosa-1,3,5,7,9,11,13(20),16,18-nonaene-14,15-dione
SMILESO=C1C(=O)c2cc3c4ccccc4ccc3c3cccc1c23
InChIInChI=1S/C20H10O2/c21-19-15-7-3-6-14-13-9-8-11-4-1-2-5-12(11)16(13)10-17(18(14)15)20(19)22/h1-10H
InChIKeyGQZRAPPLZJFWIZ-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_3', 'substructure': 'N/A'}

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Related Compounds

benzo[j]aceanthrylene-1,2-dione
CID 13450607
dodecacyclo[31.11.1.111,19.02,32.04,30.05,27.08,26.010,24.013,18.037,45.038,43.023,46]hexatetraconta-1(44),2(32),3,5(27),6,8,10(24),11,13,15,17,19(46),20,22,25,28,30,33,35,37(45),38,40,42-tricosaene
CID 163204370
6-naphthalen-1-ylheptacyclo[14.11.1.02,11.04,9.012,28.017,26.020,25]octacosa-1(28),2(11),3,5,7,9,12,14,16,18,20,22,24,26-tetradecaene
CID 58454235
6-tert-butylheptacyclo[14.11.1.02,11.04,9.012,28.017,26.020,25]octacosa-1(28),2(11),3,5,7,9,12,14,16,18,20,22,24,26-tetradecaene
CID 58454218
benzo[a]tetracene-8,13-dione
CID 628034
1-picen-2-ylpicene
CID 173311295
20,20-dimethylhexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14,16,18,21,23-dodecaene
CID 123610165
2-phenanthren-1-ylfluoren-9-one
CID 90732038
7-chlorohexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14,16,18,20,22-dodecaene
CID 89280620
4-[12-(6-hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14,16,18,20,22-dodecaenyl)chrysen-6-yl]hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14,16,18,20,22-dodecaene
CID 59330314
9,20-dinaphthalen-1-ylhexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene;9,20-di(phenanthren-9-yl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene
CID 160967595
3-naphthalen-1-yl-1,2-bis(2-naphthalen-1-ylphenyl)chrysene
CID 175811035

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1C(=O)c2cc3c4ccccc4ccc3c3cccc1c23.
What is the InChIKey of 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?
The InChIKey is GQZRAPPLZJFWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10O2/c21-19-15-7-3-6-14-13-9-8-11-4-1-2-5-12(11)16(13)10-17(18(14)15)20(19)22/h1-10H.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 59171863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).