4-(3,5-dimethylcyclohexa-2,4-dien-1-yl)-3-methyl-7-prop-1-en-2-yl-9-(trifluoromethyl)-6,6a,10a,10b-tetrahydro-4H-benzo[f]isoquinoline

C26H30F3N — CID 166812470

IUPAC4-(3,5-dimethylcyclohexa-2,4-dien-1-yl)-3-methyl-7-prop-1-en-2-yl-9-(trifluoromethyl)-6,6a,10a,10b-tetrahydro-4H-benzo[f]isoquinoline
SMILESC=C(C)C1=CC(C(F)(F)F)=CC2C3C=CN(C)C(C4C=C(C)C=C(C)C4)C3=CCC12
InChIInChI=1S/C26H30F3N/c1-15(2)23-13-19(26(27,28)29)14-24-20(23)6-7-22-21(24)8-9-30(5)25(22)18-11-16(3)10-17(4)12-18/h7-11,13-14,18,20-21,24-25H,1,6,12H2,2-5H3
InChIKeyGDAKTXRHJFBGLO-UHFFFAOYSA-N
MW413.53 g/mol
LogP6.91
Rot. Bonds2

About 4-(3,5-dimethylcyclohexa-2,4-dien-1-yl)-3-methyl-7-prop-1-en-2-yl-9-(trifluoromethyl)-6,6a,10a,10b-tetrahydro-4H-benzo[f]isoquinoline

4-(3,5-dimethylcyclohexa-2,4-dien-1-yl)-3-methyl-7-prop-1-en-2-yl-9-(trifluoromethyl)-6,6a,10a,10b-tetrahydro-4H-benzo[f]isoquinoline (PubChem CID 166812470) has the molecular formula C26H30F3N and a molecular weight of 413.53 g/mol. Its IUPAC name is 4-(3,5-dimethylcyclohexa-2,4-dien-1-yl)-3-methyl-7-prop-1-en-2-yl-9-(trifluoromethyl)-6,6a,10a,10b-tetrahydro-4H-benzo[f]isoquinoline.

Molecular Properties

Compound Name4-(3,5-dimethylcyclohexa-2,4-dien-1-yl)-3-methyl-7-prop-1-en-2-yl-9-(trifluoromethyl)-6,6a,10a,10b-tetrahydro-4H-benzo[f]isoquinoline
PubChem CID166812470
Molecular FormulaC26H30F3N
Molecular Weight413.53 g/mol
Exact Mass413.23
IUPAC Name4-(3,5-dimethylcyclohexa-2,4-dien-1-yl)-3-methyl-7-prop-1-en-2-yl-9-(trifluoromethyl)-6,6a,10a,10b-tetrahydro-4H-benzo[f]isoquinoline
SMILESC=C(C)C1=CC(C(F)(F)F)=CC2C3C=CN(C)C(C4C=C(C)C=C(C)C4)C3=CCC12
InChIInChI=1S/C26H30F3N/c1-15(2)23-13-19(26(27,28)29)14-24-20(23)6-7-22-21(24)8-9-30(5)25(22)18-11-16(3)10-17(4)12-18/h7-11,13-14,18,20-21,24-25H,1,6,12H2,2-5H3
InChIKeyGDAKTXRHJFBGLO-UHFFFAOYSA-N
XLogP6.91
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.53
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-(3,5-dimethylcyclohexa-2,4-dien-1-yl)-3-methyl-7-prop-1-en-2-yl-9-(trifluoromethyl)-6,6a,10a,10b-tetrahydro-4H-benzo[f]isoquinoline with MolForge

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Related Compounds

9-(trifluoromethyl)-2,3,4,4a,4b,5,6,8-octahydro-1H-naphtho[2,1-a]quinolizine
CID 88137309
10-(trifluoromethyl)-2,3,4,4a,4b,5,6,8-octahydro-1H-naphtho[2,1-a]quinolizine
CID 88144690
1-[3-Methyl-1-(4-methylcyclohexa-1,3-dien-1-yl)butyl]-5-[6-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-3a,4-dihydroindole
CID 134345660
4-(3,5-dimethylcyclohex-3-en-1-yl)-3-methyl-7-prop-1-en-2-yl-9-(trifluoromethyl)-6,6a,10a,10b-tetrahydro-4H-benzo[f]isoquinoline
CID 154967341
1-(3,5-Dimethylcyclohexa-1,3-dien-1-yl)-8-fluoro-12-methyl-1,2,6a,10a,11,12-hexahydronaphtho[2,1-f]isoquinoline
CID 156544756
4-(3,5-Dimethylcyclohexyl)-7-propan-2-yl-9-(trifluoromethyl)-3,4,7,8,9,10,10a,10b-octahydrobenzo[f]isoquinoline
CID 156544929
7-Bromo-4-(3,5-dimethylcyclohexen-1-yl)-9-(trifluoromethyl)-3,4,7,8,10a,10b-hexahydrobenzo[f]isoquinoline
CID 166812473
7-Propan-2-yl-9-(trifluoromethyl)-4-(3,5,5-trimethylcyclohexen-1-yl)-3,4,6,6a,9,10,10a,10b-octahydrobenzo[f]isoquinoline
CID 166812474
4-[(4R)-3-fluoro-4-methyl-1,4,4a,8a-tetrahydronaphthalen-2-yl]-8-methyl-3,4,7,8,9,10,10a,10b-octahydrobenzo[f]isoquinoline
CID 173983068
7,7-Diethyl-8,10-bis(trifluoromethyl)-6,7a-dihydrobenzo[a]quinolizine
CID 162552090
6,6-Diethyl-8,10-bis(trifluoromethyl)-7,11-dihydrobenzo[a]quinolizine
CID 162569409
9-Methylidene-1-propyl-7,7-bis(trifluoromethyl)-5,8-dihydrobenzo[de]quinoline
CID 162580745

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylcyclohexa-2,4-dien-1-yl)-3-methyl-7-prop-1-en-2-yl-9-(trifluoromethyl)-6,6a,10a,10b-tetrahydro-4H-benzo[f]isoquinoline?
The IUPAC name of 4-(3,5-dimethylcyclohexa-2,4-dien-1-yl)-3-methyl-7-prop-1-en-2-yl-9-(trifluoromethyl)-6,6a,10a,10b-tetrahydro-4H-benzo[f]isoquinoline (CID 166812470) is 4-(3,5-dimethylcyclohexa-2,4-dien-1-yl)-3-methyl-7-prop-1-en-2-yl-9-(trifluoromethyl)-6,6a,10a,10b-tetrahydro-4H-benzo[f]isoquinoline.
What is the SMILES notation for 4-(3,5-dimethylcyclohexa-2,4-dien-1-yl)-3-methyl-7-prop-1-en-2-yl-9-(trifluoromethyl)-6,6a,10a,10b-tetrahydro-4H-benzo[f]isoquinoline?
The canonical SMILES for 4-(3,5-dimethylcyclohexa-2,4-dien-1-yl)-3-methyl-7-prop-1-en-2-yl-9-(trifluoromethyl)-6,6a,10a,10b-tetrahydro-4H-benzo[f]isoquinoline is C=C(C)C1=CC(C(F)(F)F)=CC2C3C=CN(C)C(C4C=C(C)C=C(C)C4)C3=CCC12.
What is the InChIKey of 4-(3,5-dimethylcyclohexa-2,4-dien-1-yl)-3-methyl-7-prop-1-en-2-yl-9-(trifluoromethyl)-6,6a,10a,10b-tetrahydro-4H-benzo[f]isoquinoline?
The InChIKey is GDAKTXRHJFBGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N/c1-15(2)23-13-19(26(27,28)29)14-24-20(23)6-7-22-21(24)8-9-30(5)25(22)18-11-16(3)10-17(4)12-18/h7-11,13-14,18,20-21,24-25H,1,6,12H2,2-5H3.
What are the key properties of 4-(3,5-dimethylcyclohexa-2,4-dien-1-yl)-3-methyl-7-prop-1-en-2-yl-9-(trifluoromethyl)-6,6a,10a,10b-tetrahydro-4H-benzo[f]isoquinoline?
4-(3,5-dimethylcyclohexa-2,4-dien-1-yl)-3-methyl-7-prop-1-en-2-yl-9-(trifluoromethyl)-6,6a,10a,10b-tetrahydro-4H-benzo[f]isoquinoline has a molecular weight of 413.53 g/mol, XLogP of 6.91, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylcyclohexa-2,4-dien-1-yl)-3-methyl-7-prop-1-en-2-yl-9-(trifluoromethyl)-6,6a,10a,10b-tetrahydro-4H-benzo[f]isoquinoline is sourced from PubChem (CID 166812470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).