4-[5-[2-[(8aS)-spiro[1,2,4a,4b,7,8,8a,9a-octahydrofluorene-9,9'-1,2-dihydroxanthene]-2-yl]-6-cyclohexyl-1,4-dihydro-1,3,5-triazin-4-yl]cyclohexa-1,5-dien-1-yl]-3,4-dihydro-2H-pyran-2-carbonitrile

C46H50N4O2 — CID 154940191

IUPAC4-[5-[2-[(8aS)-spiro[1,2,4a,4b,7,8,8a,9a-octahydrofluorene-9,9'-1,2-dihydroxanthene]-2-yl]-6-cyclohexyl-1,4-dihydro-1,3,5-triazin-4-yl]cyclohexa-1,5-dien-1-yl]-3,4-dihydro-2H-pyran-2-carbonitrile
SMILESN#CC1CC(C2=CCCC(C3N=C(C4C=CC5C6C=CCC[C@@H]6C6(C7=C(C=CCC7)Oc7ccccc76)C5C4)NC(C4CCCCC4)=N3)=C2)C=CO1
InChIInChI=1S/C46H50N4O2/c47-28-34-26-31(23-24-51-34)30-13-10-14-32(25-30)44-48-43(29-11-2-1-3-12-29)49-45(50-44)33-21-22-36-35-15-4-5-16-37(35)46(40(36)27-33)38-17-6-8-19-41(38)52-42-20-9-7-18-39(42)46/h4,6,8-9,13,15,17,19-25,29,31,33-37,40,44H,1-3,5,7,10-12,14,16,18,26-27H2,(H,48,49,50)/t31?,33?,34?,35?,36?,37-,40?,44?,46?/m0/s1
InChIKeyOYVOEUCFUMRMHG-SESGIXIRSA-N
MW690.93 g/mol
LogP9.72
Rot. Bonds4

About 4-[5-[2-[(8aS)-spiro[1,2,4a,4b,7,8,8a,9a-octahydrofluorene-9,9'-1,2-dihydroxanthene]-2-yl]-6-cyclohexyl-1,4-dihydro-1,3,5-triazin-4-yl]cyclohexa-1,5-dien-1-yl]-3,4-dihydro-2H-pyran-2-carbonitrile

4-[5-[2-[(8aS)-spiro[1,2,4a,4b,7,8,8a,9a-octahydrofluorene-9,9'-1,2-dihydroxanthene]-2-yl]-6-cyclohexyl-1,4-dihydro-1,3,5-triazin-4-yl]cyclohexa-1,5-dien-1-yl]-3,4-dihydro-2H-pyran-2-carbonitrile (PubChem CID 154940191) has the molecular formula C46H50N4O2 and a molecular weight of 690.93 g/mol. Its IUPAC name is 4-[5-[2-[(8aS)-spiro[1,2,4a,4b,7,8,8a,9a-octahydrofluorene-9,9'-1,2-dihydroxanthene]-2-yl]-6-cyclohexyl-1,4-dihydro-1,3,5-triazin-4-yl]cyclohexa-1,5-dien-1-yl]-3,4-dihydro-2H-pyran-2-carbonitrile.

Molecular Properties

Compound Name4-[5-[2-[(8aS)-spiro[1,2,4a,4b,7,8,8a,9a-octahydrofluorene-9,9'-1,2-dihydroxanthene]-2-yl]-6-cyclohexyl-1,4-dihydro-1,3,5-triazin-4-yl]cyclohexa-1,5-dien-1-yl]-3,4-dihydro-2H-pyran-2-carbonitrile
PubChem CID154940191
Molecular FormulaC46H50N4O2
Molecular Weight690.93 g/mol
Exact Mass690.39
IUPAC Name4-[5-[2-[(8aS)-spiro[1,2,4a,4b,7,8,8a,9a-octahydrofluorene-9,9'-1,2-dihydroxanthene]-2-yl]-6-cyclohexyl-1,4-dihydro-1,3,5-triazin-4-yl]cyclohexa-1,5-dien-1-yl]-3,4-dihydro-2H-pyran-2-carbonitrile
SMILESN#CC1CC(C2=CCCC(C3N=C(C4C=CC5C6C=CCC[C@@H]6C6(C7=C(C=CCC7)Oc7ccccc76)C5C4)NC(C4CCCCC4)=N3)=C2)C=CO1
InChIInChI=1S/C46H50N4O2/c47-28-34-26-31(23-24-51-34)30-13-10-14-32(25-30)44-48-43(29-11-2-1-3-12-29)49-45(50-44)33-21-22-36-35-15-4-5-16-37(35)46(40(36)27-33)38-17-6-8-19-41(38)52-42-20-9-7-18-39(42)46/h4,6,8-9,13,15,17,19-25,29,31,33-37,40,44H,1-3,5,7,10-12,14,16,18,26-27H2,(H,48,49,50)/t31?,33?,34?,35?,36?,37-,40?,44?,46?/m0/s1
InChIKeyOYVOEUCFUMRMHG-SESGIXIRSA-N
XLogP9.72
TPSA79.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.93
LogP ≤ 59.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[5-[2-[(8aS)-spiro[1,2,4a,4b,7,8,8a,9a-octahydrofluorene-9,9'-1,2-dihydroxanthene]-2-yl]-6-cyclohexyl-1,4-dihydro-1,3,5-triazin-4-yl]cyclohexa-1,5-dien-1-yl]-3,4-dihydro-2H-pyran-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-[(8aS)-spiro[1,2,4a,4b,7,8,8a,9a-octahydrofluorene-9,9'-1,2-dihydroxanthene]-2-yl]-6-cyclohexyl-1,4-dihydro-1,3,5-triazin-4-yl]cyclohexa-1,5-dien-1-yl]-3,4-dihydro-2H-pyran-2-carbonitrile?
The IUPAC name of 4-[5-[2-[(8aS)-spiro[1,2,4a,4b,7,8,8a,9a-octahydrofluorene-9,9'-1,2-dihydroxanthene]-2-yl]-6-cyclohexyl-1,4-dihydro-1,3,5-triazin-4-yl]cyclohexa-1,5-dien-1-yl]-3,4-dihydro-2H-pyran-2-carbonitrile (CID 154940191) is 4-[5-[2-[(8aS)-spiro[1,2,4a,4b,7,8,8a,9a-octahydrofluorene-9,9'-1,2-dihydroxanthene]-2-yl]-6-cyclohexyl-1,4-dihydro-1,3,5-triazin-4-yl]cyclohexa-1,5-dien-1-yl]-3,4-dihydro-2H-pyran-2-carbonitrile.
What is the SMILES notation for 4-[5-[2-[(8aS)-spiro[1,2,4a,4b,7,8,8a,9a-octahydrofluorene-9,9'-1,2-dihydroxanthene]-2-yl]-6-cyclohexyl-1,4-dihydro-1,3,5-triazin-4-yl]cyclohexa-1,5-dien-1-yl]-3,4-dihydro-2H-pyran-2-carbonitrile?
The canonical SMILES for 4-[5-[2-[(8aS)-spiro[1,2,4a,4b,7,8,8a,9a-octahydrofluorene-9,9'-1,2-dihydroxanthene]-2-yl]-6-cyclohexyl-1,4-dihydro-1,3,5-triazin-4-yl]cyclohexa-1,5-dien-1-yl]-3,4-dihydro-2H-pyran-2-carbonitrile is N#CC1CC(C2=CCCC(C3N=C(C4C=CC5C6C=CCC[C@@H]6C6(C7=C(C=CCC7)Oc7ccccc76)C5C4)NC(C4CCCCC4)=N3)=C2)C=CO1.
What is the InChIKey of 4-[5-[2-[(8aS)-spiro[1,2,4a,4b,7,8,8a,9a-octahydrofluorene-9,9'-1,2-dihydroxanthene]-2-yl]-6-cyclohexyl-1,4-dihydro-1,3,5-triazin-4-yl]cyclohexa-1,5-dien-1-yl]-3,4-dihydro-2H-pyran-2-carbonitrile?
The InChIKey is OYVOEUCFUMRMHG-SESGIXIRSA-N. The full InChI is InChI=1S/C46H50N4O2/c47-28-34-26-31(23-24-51-34)30-13-10-14-32(25-30)44-48-43(29-11-2-1-3-12-29)49-45(50-44)33-21-22-36-35-15-4-5-16-37(35)46(40(36)27-33)38-17-6-8-19-41(38)52-42-20-9-7-18-39(42)46/h4,6,8-9,13,15,17,19-25,29,31,33-37,40,44H,1-3,5,7,10-12,14,16,18,26-27H2,(H,48,49,50)/t31?,33?,34?,35?,36?,37-,40?,44?,46?/m0/s1.
What are the key properties of 4-[5-[2-[(8aS)-spiro[1,2,4a,4b,7,8,8a,9a-octahydrofluorene-9,9'-1,2-dihydroxanthene]-2-yl]-6-cyclohexyl-1,4-dihydro-1,3,5-triazin-4-yl]cyclohexa-1,5-dien-1-yl]-3,4-dihydro-2H-pyran-2-carbonitrile?
4-[5-[2-[(8aS)-spiro[1,2,4a,4b,7,8,8a,9a-octahydrofluorene-9,9'-1,2-dihydroxanthene]-2-yl]-6-cyclohexyl-1,4-dihydro-1,3,5-triazin-4-yl]cyclohexa-1,5-dien-1-yl]-3,4-dihydro-2H-pyran-2-carbonitrile has a molecular weight of 690.93 g/mol, XLogP of 9.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-[(8aS)-spiro[1,2,4a,4b,7,8,8a,9a-octahydrofluorene-9,9'-1,2-dihydroxanthene]-2-yl]-6-cyclohexyl-1,4-dihydro-1,3,5-triazin-4-yl]cyclohexa-1,5-dien-1-yl]-3,4-dihydro-2H-pyran-2-carbonitrile is sourced from PubChem (CID 154940191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).