carbon dioxide;7,9-dimethylcyclopenta[a]acenaphthylen-8-one;7,9-diphenylcyclopenta[a]acenaphthylen-8-one;methane;7-methyl-9-phenylcyclopenta[a]acenaphthylen-8-one

C68H46O5 — CID 159510642

IUPACcarbon dioxide;7,9-dimethylcyclopenta[a]acenaphthylen-8-one;7,9-diphenylcyclopenta[a]acenaphthylen-8-one;methane;7-methyl-9-phenylcyclopenta[a]acenaphthylen-8-one
SMILESC.CC1=C2C(=C(C)C1=O)c1cccc3cccc2c13.CC1=C2C(=C(c3ccccc3)C1=O)c1cccc3cccc2c13.O=C1C(c2ccccc2)=C2C(=C1c1ccccc1)c1cccc3cccc2c13.O=C=O
InChIInChI=1S/C27H16O.C22H14O.C17H12O.CO2.CH4/c28-27-23(18-9-3-1-4-10-18)25-20-15-7-13-17-14-8-16-21(22(17)20)26(25)24(27)19-11-5-2-6-12-19;1-13-18-16-11-5-9-14-10-6-12-17(19(14)16)21(18)20(22(13)23)15-7-3-2-4-8-15;1-9-14-12-7-3-5-11-6-4-8-13(16(11)12)15(14)10(2)17(9)18;2-1-3;/h1-16H;2-12H,1H3;3-8H,1-2H3;;1H4
InChIKeyMAOCGTJBNVZBCL-UHFFFAOYSA-N
MW943.11 g/mol
LogP15.41
Rot. Bonds3

About carbon dioxide;7,9-dimethylcyclopenta[a]acenaphthylen-8-one;7,9-diphenylcyclopenta[a]acenaphthylen-8-one;methane;7-methyl-9-phenylcyclopenta[a]acenaphthylen-8-one

carbon dioxide;7,9-dimethylcyclopenta[a]acenaphthylen-8-one;7,9-diphenylcyclopenta[a]acenaphthylen-8-one;methane;7-methyl-9-phenylcyclopenta[a]acenaphthylen-8-one (PubChem CID 159510642) has the molecular formula C68H46O5 and a molecular weight of 943.11 g/mol. Its IUPAC name is carbon dioxide;7,9-dimethylcyclopenta[a]acenaphthylen-8-one;7,9-diphenylcyclopenta[a]acenaphthylen-8-one;methane;7-methyl-9-phenylcyclopenta[a]acenaphthylen-8-one.

Molecular Properties

Compound Namecarbon dioxide;7,9-dimethylcyclopenta[a]acenaphthylen-8-one;7,9-diphenylcyclopenta[a]acenaphthylen-8-one;methane;7-methyl-9-phenylcyclopenta[a]acenaphthylen-8-one
PubChem CID159510642
Molecular FormulaC68H46O5
Molecular Weight943.11 g/mol
Exact Mass942.33
IUPAC Namecarbon dioxide;7,9-dimethylcyclopenta[a]acenaphthylen-8-one;7,9-diphenylcyclopenta[a]acenaphthylen-8-one;methane;7-methyl-9-phenylcyclopenta[a]acenaphthylen-8-one
SMILESC.CC1=C2C(=C(C)C1=O)c1cccc3cccc2c13.CC1=C2C(=C(c3ccccc3)C1=O)c1cccc3cccc2c13.O=C1C(c2ccccc2)=C2C(=C1c1ccccc1)c1cccc3cccc2c13.O=C=O
InChIInChI=1S/C27H16O.C22H14O.C17H12O.CO2.CH4/c28-27-23(18-9-3-1-4-10-18)25-20-15-7-13-17-14-8-16-21(22(17)20)26(25)24(27)19-11-5-2-6-12-19;1-13-18-16-11-5-9-14-10-6-12-17(19(14)16)21(18)20(22(13)23)15-7-3-2-4-8-15;1-9-14-12-7-3-5-11-6-4-8-13(16(11)12)15(14)10(2)17(9)18;2-1-3;/h1-16H;2-12H,1H3;3-8H,1-2H3;;1H4
InChIKeyMAOCGTJBNVZBCL-UHFFFAOYSA-N
XLogP15.41
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500943.11
LogP ≤ 515.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze carbon dioxide;7,9-dimethylcyclopenta[a]acenaphthylen-8-one;7,9-diphenylcyclopenta[a]acenaphthylen-8-one;methane;7-methyl-9-phenylcyclopenta[a]acenaphthylen-8-one with MolForge

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Related Compounds

7,9-bis(3-bromophenyl)cyclopenta[a]acenaphthylen-8-one
CID 118038191
2-methyl-3-phenylinden-1-one
CID 2750462
ethane;2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-one
CID 91380826
3,4-dimethyl-2-(2-methylphenyl)-5-phenylcyclopenta-2,4-dien-1-one
CID 139975422
2-(2-fluorophenyl)-3-methyl-4,5-diphenylcyclopenta-2,4-dien-1-one
CID 71425669
N-[diphenyl(propan-2-yl)-λ4-sulfanyl]-8-oxo-7-phenyl-N-propan-2-ylcyclopenta[a]acenaphthylene-9-carboxamide
CID 142354615
2-(4-methylphenyl)-5-[3-[4-(4-methylphenyl)-5-oxo-2,3-diphenylcyclopenta-1,3-dien-1-yl]phenyl]-3,4-diphenylcyclopenta-2,4-dien-1-one
CID 10771140
2-phenyl-3-[(triphenyl-lambda5-phosphanylidene)amino]phenalen-1-one
CID 2780900
cumene;8-oxo-7-phenyl-N-(3-phenylsulfanylprop-2-ynyl)-N-propan-2-ylcyclopenta[a]acenaphthylene-9-carboxamide
CID 144977269
benzo[a]phenalen-7-one;ethane
CID 90765972
N-[3-[diphenyl(propan-2-yl)silyl]prop-2-ynyl]-N-methyl-8-oxo-7-phenylcyclopenta[a]acenaphthylene-9-carboxamide
CID 142354618
7-methoxy-2-methyl-3-phenylinden-1-one
CID 101034748

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;7,9-dimethylcyclopenta[a]acenaphthylen-8-one;7,9-diphenylcyclopenta[a]acenaphthylen-8-one;methane;7-methyl-9-phenylcyclopenta[a]acenaphthylen-8-one?
The IUPAC name of carbon dioxide;7,9-dimethylcyclopenta[a]acenaphthylen-8-one;7,9-diphenylcyclopenta[a]acenaphthylen-8-one;methane;7-methyl-9-phenylcyclopenta[a]acenaphthylen-8-one (CID 159510642) is carbon dioxide;7,9-dimethylcyclopenta[a]acenaphthylen-8-one;7,9-diphenylcyclopenta[a]acenaphthylen-8-one;methane;7-methyl-9-phenylcyclopenta[a]acenaphthylen-8-one.
What is the SMILES notation for carbon dioxide;7,9-dimethylcyclopenta[a]acenaphthylen-8-one;7,9-diphenylcyclopenta[a]acenaphthylen-8-one;methane;7-methyl-9-phenylcyclopenta[a]acenaphthylen-8-one?
The canonical SMILES for carbon dioxide;7,9-dimethylcyclopenta[a]acenaphthylen-8-one;7,9-diphenylcyclopenta[a]acenaphthylen-8-one;methane;7-methyl-9-phenylcyclopenta[a]acenaphthylen-8-one is C.CC1=C2C(=C(C)C1=O)c1cccc3cccc2c13.CC1=C2C(=C(c3ccccc3)C1=O)c1cccc3cccc2c13.O=C1C(c2ccccc2)=C2C(=C1c1ccccc1)c1cccc3cccc2c13.O=C=O.
What is the InChIKey of carbon dioxide;7,9-dimethylcyclopenta[a]acenaphthylen-8-one;7,9-diphenylcyclopenta[a]acenaphthylen-8-one;methane;7-methyl-9-phenylcyclopenta[a]acenaphthylen-8-one?
The InChIKey is MAOCGTJBNVZBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16O.C22H14O.C17H12O.CO2.CH4/c28-27-23(18-9-3-1-4-10-18)25-20-15-7-13-17-14-8-16-21(22(17)20)26(25)24(27)19-11-5-2-6-12-19;1-13-18-16-11-5-9-14-10-6-12-17(19(14)16)21(18)20(22(13)23)15-7-3-2-4-8-15;1-9-14-12-7-3-5-11-6-4-8-13(16(11)12)15(14)10(2)17(9)18;2-1-3;/h1-16H;2-12H,1H3;3-8H,1-2H3;;1H4.
What are the key properties of carbon dioxide;7,9-dimethylcyclopenta[a]acenaphthylen-8-one;7,9-diphenylcyclopenta[a]acenaphthylen-8-one;methane;7-methyl-9-phenylcyclopenta[a]acenaphthylen-8-one?
carbon dioxide;7,9-dimethylcyclopenta[a]acenaphthylen-8-one;7,9-diphenylcyclopenta[a]acenaphthylen-8-one;methane;7-methyl-9-phenylcyclopenta[a]acenaphthylen-8-one has a molecular weight of 943.11 g/mol, XLogP of 15.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;7,9-dimethylcyclopenta[a]acenaphthylen-8-one;7,9-diphenylcyclopenta[a]acenaphthylen-8-one;methane;7-methyl-9-phenylcyclopenta[a]acenaphthylen-8-one is sourced from PubChem (CID 159510642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).