9,12,12,15-tetramethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),5,9,14,16,18,20-nonaene-4,7-dione

C25H20O2 — CID 118066168

IUPAC9,12,12,15-tetramethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),5,9,14,16,18,20-nonaene-4,7-dione
SMILESCc1cc2c(c3c1C(=O)C=CC3=O)-c1c(cc(C)c3ccccc13)C2(C)C
InChIInChI=1S/C25H20O2/c1-13-11-17-22(16-8-6-5-7-15(13)16)23-18(25(17,3)4)12-14(2)21-19(26)9-10-20(27)24(21)23/h5-12H,1-4H3
InChIKeyZWZBNBUPZOIPRO-UHFFFAOYSA-N
MW352.43 g/mol
LogP5.70
Rot. Bonds

About 9,12,12,15-tetramethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),5,9,14,16,18,20-nonaene-4,7-dione

9,12,12,15-tetramethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),5,9,14,16,18,20-nonaene-4,7-dione (PubChem CID 118066168) has the molecular formula C25H20O2 and a molecular weight of 352.43 g/mol. Its IUPAC name is 9,12,12,15-tetramethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),5,9,14,16,18,20-nonaene-4,7-dione.

Molecular Properties

Compound Name9,12,12,15-tetramethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),5,9,14,16,18,20-nonaene-4,7-dione
PubChem CID118066168
Molecular FormulaC25H20O2
Molecular Weight352.43 g/mol
Exact Mass352.15
IUPAC Name9,12,12,15-tetramethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),5,9,14,16,18,20-nonaene-4,7-dione
SMILESCc1cc2c(c3c1C(=O)C=CC3=O)-c1c(cc(C)c3ccccc13)C2(C)C
InChIInChI=1S/C25H20O2/c1-13-11-17-22(16-8-6-5-7-15(13)16)23-18(25(17,3)4)12-14(2)21-19(26)9-10-20(27)24(21)23/h5-12H,1-4H3
InChIKeyZWZBNBUPZOIPRO-UHFFFAOYSA-N
XLogP5.70
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.43
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 9,12,12,15-tetramethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),5,9,14,16,18,20-nonaene-4,7-dione with MolForge

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Related Compounds

9-(12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-12,12,15-trimethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 58479668
5,7,7,9-tetramethylbenzo[c]fluorene
CID 59595492
4,4,5,5-tetramethyl-2-(12,12,15-trimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-1,3,2-dioxaborolane
CID 58479663
5-(4-bromophenyl)-4-hydroxy-8,11,11,14-tetramethyl-5-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),8,13,15,17,19-octaen-6-one
CID 118066167
(12,12,15-trimethyl-17-oxo-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21)-octaenyl) acetate
CID 118083699
5-methylbenzo[e]isoindole-1,3-dione
CID 132606674
2,4-diphenyl-6-(5,7,7-trimethylbenzo[g]fluoren-9-yl)-1,3,5-triazine
CID 169290945
9-methyl-12,12-bis(2-methylphenyl)pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 149445168
12,12-dimethyl-9,15-dinaphthalen-2-ylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 58151535
12,12-dimethyl-9-naphthalen-2-yl-15-(6-naphthalen-2-ylnaphthalen-2-yl)pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 140710788
9-[7-(12,12-dimethyl-15-phenyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-9,9-dimethylfluoren-2-yl]-12,12-dimethyl-15-phenylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 58479637
20-diphenylphosphoryl-18,23,23-trimethylhexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene
CID 138742039

Frequently Asked Questions

What is the IUPAC name of 9,12,12,15-tetramethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),5,9,14,16,18,20-nonaene-4,7-dione?
The IUPAC name of 9,12,12,15-tetramethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),5,9,14,16,18,20-nonaene-4,7-dione (CID 118066168) is 9,12,12,15-tetramethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),5,9,14,16,18,20-nonaene-4,7-dione.
What is the SMILES notation for 9,12,12,15-tetramethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),5,9,14,16,18,20-nonaene-4,7-dione?
The canonical SMILES for 9,12,12,15-tetramethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),5,9,14,16,18,20-nonaene-4,7-dione is Cc1cc2c(c3c1C(=O)C=CC3=O)-c1c(cc(C)c3ccccc13)C2(C)C.
What is the InChIKey of 9,12,12,15-tetramethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),5,9,14,16,18,20-nonaene-4,7-dione?
The InChIKey is ZWZBNBUPZOIPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20O2/c1-13-11-17-22(16-8-6-5-7-15(13)16)23-18(25(17,3)4)12-14(2)21-19(26)9-10-20(27)24(21)23/h5-12H,1-4H3.
What are the key properties of 9,12,12,15-tetramethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),5,9,14,16,18,20-nonaene-4,7-dione?
9,12,12,15-tetramethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),5,9,14,16,18,20-nonaene-4,7-dione has a molecular weight of 352.43 g/mol, XLogP of 5.70, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,12,12,15-tetramethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),5,9,14,16,18,20-nonaene-4,7-dione is sourced from PubChem (CID 118066168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).