1-(21-pentacyclo[10.8.2.215,18.02,11.03,8]tetracosa-1(21),2(11),3,5,7,9,12(22),15,17,23-decaenyl)ethanone

C26H22O — CID 16658445

IUPAC1-(21-pentacyclo[10.8.2.215,18.02,11.03,8]tetracosa-1(21),2(11),3,5,7,9,12(22),15,17,23-decaenyl)ethanone
SMILESCC(=O)c1cc2c3ccc4ccccc4c3c1CCc1ccc(cc1)CC2
InChIInChI=1S/C26H22O/c1-17(27)25-16-21-12-10-18-6-8-19(9-7-18)11-14-24(25)26-22-5-3-2-4-20(22)13-15-23(21)26/h2-9,13,15-16H,10-12,14H2,1H3
InChIKeyTVOVLJLGQBRNEV-UHFFFAOYSA-N
MW350.46 g/mol
LogP6.08
Rot. Bonds1

About 1-(21-pentacyclo[10.8.2.215,18.02,11.03,8]tetracosa-1(21),2(11),3,5,7,9,12(22),15,17,23-decaenyl)ethanone

1-(21-pentacyclo[10.8.2.215,18.02,11.03,8]tetracosa-1(21),2(11),3,5,7,9,12(22),15,17,23-decaenyl)ethanone (PubChem CID 16658445) has the molecular formula C26H22O and a molecular weight of 350.46 g/mol. Its IUPAC name is 1-(21-pentacyclo[10.8.2.215,18.02,11.03,8]tetracosa-1(21),2(11),3,5,7,9,12(22),15,17,23-decaenyl)ethanone.

Molecular Properties

Compound Name1-(21-pentacyclo[10.8.2.215,18.02,11.03,8]tetracosa-1(21),2(11),3,5,7,9,12(22),15,17,23-decaenyl)ethanone
PubChem CID16658445
Molecular FormulaC26H22O
Molecular Weight350.46 g/mol
Exact Mass350.17
IUPAC Name1-(21-pentacyclo[10.8.2.215,18.02,11.03,8]tetracosa-1(21),2(11),3,5,7,9,12(22),15,17,23-decaenyl)ethanone
SMILESCC(=O)c1cc2c3ccc4ccccc4c3c1CCc1ccc(cc1)CC2
InChIInChI=1S/C26H22O/c1-17(27)25-16-21-12-10-18-6-8-19(9-7-18)11-14-24(25)26-22-5-3-2-4-20(22)13-15-23(21)26/h2-9,13,15-16H,10-12,14H2,1H3
InChIKeyTVOVLJLGQBRNEV-UHFFFAOYSA-N
XLogP6.08
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.46
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 1-(21-pentacyclo[10.8.2.215,18.02,11.03,8]tetracosa-1(21),2(11),3,5,7,9,12(22),15,17,23-decaenyl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(21-pentacyclo[10.8.2.215,18.02,11.03,8]tetracosa-1(21),2(11),3,5,7,9,12(22),15,17,23-decaenyl)ethanone?
The IUPAC name of 1-(21-pentacyclo[10.8.2.215,18.02,11.03,8]tetracosa-1(21),2(11),3,5,7,9,12(22),15,17,23-decaenyl)ethanone (CID 16658445) is 1-(21-pentacyclo[10.8.2.215,18.02,11.03,8]tetracosa-1(21),2(11),3,5,7,9,12(22),15,17,23-decaenyl)ethanone.
What is the SMILES notation for 1-(21-pentacyclo[10.8.2.215,18.02,11.03,8]tetracosa-1(21),2(11),3,5,7,9,12(22),15,17,23-decaenyl)ethanone?
The canonical SMILES for 1-(21-pentacyclo[10.8.2.215,18.02,11.03,8]tetracosa-1(21),2(11),3,5,7,9,12(22),15,17,23-decaenyl)ethanone is CC(=O)c1cc2c3ccc4ccccc4c3c1CCc1ccc(cc1)CC2.
What is the InChIKey of 1-(21-pentacyclo[10.8.2.215,18.02,11.03,8]tetracosa-1(21),2(11),3,5,7,9,12(22),15,17,23-decaenyl)ethanone?
The InChIKey is TVOVLJLGQBRNEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O/c1-17(27)25-16-21-12-10-18-6-8-19(9-7-18)11-14-24(25)26-22-5-3-2-4-20(22)13-15-23(21)26/h2-9,13,15-16H,10-12,14H2,1H3.
What are the key properties of 1-(21-pentacyclo[10.8.2.215,18.02,11.03,8]tetracosa-1(21),2(11),3,5,7,9,12(22),15,17,23-decaenyl)ethanone?
1-(21-pentacyclo[10.8.2.215,18.02,11.03,8]tetracosa-1(21),2(11),3,5,7,9,12(22),15,17,23-decaenyl)ethanone has a molecular weight of 350.46 g/mol, XLogP of 6.08, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(21-pentacyclo[10.8.2.215,18.02,11.03,8]tetracosa-1(21),2(11),3,5,7,9,12(22),15,17,23-decaenyl)ethanone is sourced from PubChem (CID 16658445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).