2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethylidene)cyclohexane-1,3-dione

C23H20O2 — CID 10087895

IUPAC2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethylidene)cyclohexane-1,3-dione
SMILESO=C1CCCC(=O)C1=CC1CC2c3ccccc3C1c1ccccc12
InChIInChI=1S/C23H20O2/c24-21-10-5-11-22(25)20(21)13-14-12-19-15-6-1-3-8-17(15)23(14)18-9-4-2-7-16(18)19/h1-4,6-9,13-14,19,23H,5,10-12H2
InChIKeyBMJJJMBOWLZAEH-UHFFFAOYSA-N
MW328.41 g/mol
LogP4.53
Rot. Bonds1

About 2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethylidene)cyclohexane-1,3-dione

2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethylidene)cyclohexane-1,3-dione (PubChem CID 10087895) has the molecular formula C23H20O2 and a molecular weight of 328.41 g/mol. Its IUPAC name is 2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethylidene)cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethylidene)cyclohexane-1,3-dione
PubChem CID10087895
Molecular FormulaC23H20O2
Molecular Weight328.41 g/mol
Exact Mass328.15
IUPAC Name2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethylidene)cyclohexane-1,3-dione
SMILESO=C1CCCC(=O)C1=CC1CC2c3ccccc3C1c1ccccc12
InChIInChI=1S/C23H20O2/c24-21-10-5-11-22(25)20(21)13-14-12-19-15-6-1-3-8-17(15)23(14)18-9-4-2-7-16(18)19/h1-4,6-9,13-14,19,23H,5,10-12H2
InChIKeyBMJJJMBOWLZAEH-UHFFFAOYSA-N
XLogP4.53
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-2-[(R)-phenylsulfanyl-[(15R)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]cyclohex-2-en-1-one
CID 98167724
(1S,8S)-tricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9,10-dione
CID 98163918
15-(2,3,4,5,6-pentafluorophenyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene
CID 177419488
tricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-one
CID 575764
(1S,9S)-tetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaen-8-one
CID 98115763
(1S,8S)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-10-one
CID 124539739
(2R,4R,13R,15R)-nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-6,8,10,17,19,21,23,25,27,29,31,33-dodecaene-3,14-dione
CID 99943945
3-bromo-2,3-dihydroinden-1-one
CID 11745912
(4bR,9bS)-4b,6,7,8,9b,10-hexahydroindeno[1,2-b][1]benzofuran-9-one
CID 15527247
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one
CID 64984524
tricyclo[5.4.0.02,6]undeca-1(11),7,9-trien-3-one
CID 130027584
(1R,8R,10S,13R)-tetracyclo[6.6.1.110,13.02,7]hexadeca-2,4,6-triene-9,14-dione
CID 98557806

Frequently Asked Questions

What is the IUPAC name of 2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethylidene)cyclohexane-1,3-dione?
The IUPAC name of 2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethylidene)cyclohexane-1,3-dione (CID 10087895) is 2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethylidene)cyclohexane-1,3-dione.
What is the SMILES notation for 2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethylidene)cyclohexane-1,3-dione?
The canonical SMILES for 2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethylidene)cyclohexane-1,3-dione is O=C1CCCC(=O)C1=CC1CC2c3ccccc3C1c1ccccc12.
What is the InChIKey of 2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethylidene)cyclohexane-1,3-dione?
The InChIKey is BMJJJMBOWLZAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20O2/c24-21-10-5-11-22(25)20(21)13-14-12-19-15-6-1-3-8-17(15)23(14)18-9-4-2-7-16(18)19/h1-4,6-9,13-14,19,23H,5,10-12H2.
What are the key properties of 2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethylidene)cyclohexane-1,3-dione?
2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethylidene)cyclohexane-1,3-dione has a molecular weight of 328.41 g/mol, XLogP of 4.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethylidene)cyclohexane-1,3-dione is sourced from PubChem (CID 10087895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).