heptacyclo[17.2.1.02,18.03,10.03,17.04,9.011,16]docosa-4,6,8,11,13,15,20-heptaene

C22H18 — CID 169031113

IUPACheptacyclo[17.2.1.02,18.03,10.03,17.04,9.011,16]docosa-4,6,8,11,13,15,20-heptaene
SMILESC1=CC2CC1C1C3c4ccccc4C4c5ccccc5C43C21
InChIInChI=1S/C22H18/c1-2-6-15-14(5-1)20-16-7-3-4-8-17(16)22(20)19-13-10-9-12(11-13)18(19)21(15)22/h1-10,12-13,18-21H,11H2
InChIKeyWBUVYLLZLDLDIF-UHFFFAOYSA-N
MW282.39 g/mol
LogP4.62
Rot. Bonds

About heptacyclo[17.2.1.02,18.03,10.03,17.04,9.011,16]docosa-4,6,8,11,13,15,20-heptaene

heptacyclo[17.2.1.02,18.03,10.03,17.04,9.011,16]docosa-4,6,8,11,13,15,20-heptaene (PubChem CID 169031113) has the molecular formula C22H18 and a molecular weight of 282.39 g/mol. Its IUPAC name is heptacyclo[17.2.1.02,18.03,10.03,17.04,9.011,16]docosa-4,6,8,11,13,15,20-heptaene.

Molecular Properties

Compound Nameheptacyclo[17.2.1.02,18.03,10.03,17.04,9.011,16]docosa-4,6,8,11,13,15,20-heptaene
PubChem CID169031113
Molecular FormulaC22H18
Molecular Weight282.39 g/mol
Exact Mass282.14
IUPAC Nameheptacyclo[17.2.1.02,18.03,10.03,17.04,9.011,16]docosa-4,6,8,11,13,15,20-heptaene
SMILESC1=CC2CC1C1C3c4ccccc4C4c5ccccc5C43C21
InChIInChI=1S/C22H18/c1-2-6-15-14(5-1)20-16-7-3-4-8-17(16)22(20)19-13-10-9-12(11-13)18(19)21(15)22/h1-10,12-13,18-21H,11H2
InChIKeyWBUVYLLZLDLDIF-UHFFFAOYSA-N
XLogP4.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,3R,10R,11R,12S)-tetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-diol
CID 100934391
(1S,2R,9S,10R)-tetracyclo[8.2.1.02,9.03,8]trideca-3,5,7,11-tetraene
CID 11095035
(1S,2S,3S,6R,7R,8R)-1,8-dichloropentacyclo[6.6.2.13,6.02,7.09,14]heptadeca-4,9,11,13-tetraene-15,16-dione
CID 134937240
(1R,2S,3S,6R,7R,8S)-15-phenyl-15-phosphapentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-4,9,11,13-tetraene
CID 23419575
dipropan-2-yl pentacyclo[9.6.0.01,4.05,10.012,17]heptadeca-5,7,9,12,14,16-hexaene-2,3-dicarboxylate
CID 4667169
dipropan-2-yl (1R,2S,3R,4S,11R)-pentacyclo[9.6.0.01,4.05,10.012,17]heptadeca-5,7,9,12,14,16-hexaene-2,3-dicarboxylate
CID 11862061
tetracyclo[7.2.1.04,11.06,10]dodeca-2,7-diene
CID 521932
[(1R,2R,3S,6R,7S,8S)-15-azapentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-4,9,11,13-tetraen-15-yl]-phenylmethanone
CID 177495909
pentacyclo[9.6.0.01,4.05,10.012,17]heptadeca-5,7,9,12,14,16-hexaene-3-carboxylic acid
CID 148621381
2-(3-phenyl-2-bicyclo[2.2.1]hept-5-enyl)-1,3-dioxolane
CID 72810386
(1S,2R,3R,6S,7S,8R,9R,11S)-1,8-diphenyl-12,13-diazapentacyclo[6.3.2.13,6.02,7.09,11]tetradeca-4,12-diene
CID 15467172
[(1S,2R,3R,4S,5S,8R,9R,10S,11S,12R)-10-(methylsulfonyloxymethyl)-3-heptacyclo[10.6.1.15,8.02,11.03,10.04,9.013,18]icosa-6,13,15,17-tetraenyl]methyl methanesulfonate
CID 10838324

Frequently Asked Questions

What is the IUPAC name of heptacyclo[17.2.1.02,18.03,10.03,17.04,9.011,16]docosa-4,6,8,11,13,15,20-heptaene?
The IUPAC name of heptacyclo[17.2.1.02,18.03,10.03,17.04,9.011,16]docosa-4,6,8,11,13,15,20-heptaene (CID 169031113) is heptacyclo[17.2.1.02,18.03,10.03,17.04,9.011,16]docosa-4,6,8,11,13,15,20-heptaene.
What is the SMILES notation for heptacyclo[17.2.1.02,18.03,10.03,17.04,9.011,16]docosa-4,6,8,11,13,15,20-heptaene?
The canonical SMILES for heptacyclo[17.2.1.02,18.03,10.03,17.04,9.011,16]docosa-4,6,8,11,13,15,20-heptaene is C1=CC2CC1C1C3c4ccccc4C4c5ccccc5C43C21.
What is the InChIKey of heptacyclo[17.2.1.02,18.03,10.03,17.04,9.011,16]docosa-4,6,8,11,13,15,20-heptaene?
The InChIKey is WBUVYLLZLDLDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18/c1-2-6-15-14(5-1)20-16-7-3-4-8-17(16)22(20)19-13-10-9-12(11-13)18(19)21(15)22/h1-10,12-13,18-21H,11H2.
What are the key properties of heptacyclo[17.2.1.02,18.03,10.03,17.04,9.011,16]docosa-4,6,8,11,13,15,20-heptaene?
heptacyclo[17.2.1.02,18.03,10.03,17.04,9.011,16]docosa-4,6,8,11,13,15,20-heptaene has a molecular weight of 282.39 g/mol, XLogP of 4.62, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for heptacyclo[17.2.1.02,18.03,10.03,17.04,9.011,16]docosa-4,6,8,11,13,15,20-heptaene is sourced from PubChem (CID 169031113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).