(4aE,6Z)-5-(4-methylphenyl)-9,10-didehydro-8,10a-dihydrobenzo[8]annulene

C19H16 — CID 144569451

IUPAC(4aE,6Z)-5-(4-methylphenyl)-9,10-didehydro-8,10a-dihydrobenzo[8]annulene
SMILESCc1ccc(C2=C3\C=CC=CC3C#CC/C=C\2)cc1
InChIInChI=1S/C19H16/c1-15-11-13-17(14-12-15)19-9-4-2-3-7-16-8-5-6-10-18(16)19/h4-6,8-14,16H,2H2,1H3/b9-4-,19-18+
InChIKeyAKJJQVHFOSEDTL-JKPAGOEPSA-N
MW244.34 g/mol
LogP4.45
Rot. Bonds1

About (4aE,6Z)-5-(4-methylphenyl)-9,10-didehydro-8,10a-dihydrobenzo[8]annulene

(4aE,6Z)-5-(4-methylphenyl)-9,10-didehydro-8,10a-dihydrobenzo[8]annulene (PubChem CID 144569451) has the molecular formula C19H16 and a molecular weight of 244.34 g/mol. Its IUPAC name is (4aE,6Z)-5-(4-methylphenyl)-9,10-didehydro-8,10a-dihydrobenzo[8]annulene.

Molecular Properties

Compound Name(4aE,6Z)-5-(4-methylphenyl)-9,10-didehydro-8,10a-dihydrobenzo[8]annulene
PubChem CID144569451
Molecular FormulaC19H16
Molecular Weight244.34 g/mol
Exact Mass244.13
IUPAC Name(4aE,6Z)-5-(4-methylphenyl)-9,10-didehydro-8,10a-dihydrobenzo[8]annulene
SMILESCc1ccc(C2=C3\C=CC=CC3C#CC/C=C\2)cc1
InChIInChI=1S/C19H16/c1-15-11-13-17(14-12-15)19-9-4-2-3-7-16-8-5-6-10-18(16)19/h4-6,8-14,16H,2H2,1H3/b9-4-,19-18+
InChIKeyAKJJQVHFOSEDTL-JKPAGOEPSA-N
XLogP4.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(1Z,3Z)-5-phenylcycloocta-1,3-dien-6-yne
CID 144588966
3-(4-methylphenyl)cyclohepta-2,4,6-triene-1,2-diol
CID 146179006
ethane;2-(4-methylphenyl)-4,4a-dihydronaphthalen-1-ol
CID 144703513
N-[4-[(1E,7Z)-cycloocta-1,7-dien-4-yn-1-yl]phenyl]-N,4-dimethylaniline
CID 145303081
3-[4-(3-oxo-3aH-2-benzofuran-1-yl)phenyl]-7aH-2-benzofuran-1-one
CID 141369009
2-(4-methylphenyl)-1,8a-dihydronaphthalene
CID 140765452
1-cyclohexa-2,4-dien-1-yl-4-methylbenzene
CID 13139021
10-methyl-1,2,4b,8a-tetrahydrotriphenylene
CID 123827251
6-(4-methylphenyl)cyclohexa-2,4-diene-1-thione
CID 173182351
1-methyl-4-[4-[4-(4-methylphenyl)cyclohexyl]phenyl]benzene
CID 59265320
(1S)-7-(4-methylphenyl)-8-phenylbicyclo[4.2.1]nona-2,4,7-triene
CID 102499927
cobalt;bis(1,4-xylene)
CID 67859603

Frequently Asked Questions

What is the IUPAC name of (4aE,6Z)-5-(4-methylphenyl)-9,10-didehydro-8,10a-dihydrobenzo[8]annulene?
The IUPAC name of (4aE,6Z)-5-(4-methylphenyl)-9,10-didehydro-8,10a-dihydrobenzo[8]annulene (CID 144569451) is (4aE,6Z)-5-(4-methylphenyl)-9,10-didehydro-8,10a-dihydrobenzo[8]annulene.
What is the SMILES notation for (4aE,6Z)-5-(4-methylphenyl)-9,10-didehydro-8,10a-dihydrobenzo[8]annulene?
The canonical SMILES for (4aE,6Z)-5-(4-methylphenyl)-9,10-didehydro-8,10a-dihydrobenzo[8]annulene is Cc1ccc(C2=C3\C=CC=CC3C#CC/C=C\2)cc1.
What is the InChIKey of (4aE,6Z)-5-(4-methylphenyl)-9,10-didehydro-8,10a-dihydrobenzo[8]annulene?
The InChIKey is AKJJQVHFOSEDTL-JKPAGOEPSA-N. The full InChI is InChI=1S/C19H16/c1-15-11-13-17(14-12-15)19-9-4-2-3-7-16-8-5-6-10-18(16)19/h4-6,8-14,16H,2H2,1H3/b9-4-,19-18+.
What are the key properties of (4aE,6Z)-5-(4-methylphenyl)-9,10-didehydro-8,10a-dihydrobenzo[8]annulene?
(4aE,6Z)-5-(4-methylphenyl)-9,10-didehydro-8,10a-dihydrobenzo[8]annulene has a molecular weight of 244.34 g/mol, XLogP of 4.45, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4aE,6Z)-5-(4-methylphenyl)-9,10-didehydro-8,10a-dihydrobenzo[8]annulene is sourced from PubChem (CID 144569451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).