5-[2-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)spiro[1,2,4a,5,6,9a-hexahydrofluorene-9,9'-2,3,4,4a,5,6,8a,10a-octahydroxanthene]-2'-yl]cyclohexa-1,3-diene-1,3-dicarbonitrile

C48H45N5O — CID 139476256

IUPAC5-[2-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)spiro[1,2,4a,5,6,9a-hexahydrofluorene-9,9'-2,3,4,4a,5,6,8a,10a-octahydroxanthene]-2'-yl]cyclohexa-1,3-diene-1,3-dicarbonitrile
SMILESN#CC1=CC(C2C=C3C(CC2)OC2CCC=CC2C32C3=C(CCC=C3)C3C=CC(C4=NC(c5ccccc5)N=C(c5ccccc5)N4)CC32)CC(C#N)=C1
InChIInChI=1S/C48H45N5O/c49-28-30-23-31(29-50)25-36(24-30)34-20-22-44-42(26-34)48(40-17-9-10-18-43(40)54-44)39-16-8-7-15-37(39)38-21-19-35(27-41(38)48)47-52-45(32-11-3-1-4-12-32)51-46(53-47)33-13-5-2-6-14-33/h1-6,8-9,11-14,16-17,19,21,23-24,26,34-36,38,40-41,43-45H,7,10,15,18,20,22,25,27H2,(H,51,52,53)
InChIKeyNVMRUPQTUKPQCG-UHFFFAOYSA-N
MW707.92 g/mol
LogP9.58
Rot. Bonds4

About 5-[2-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)spiro[1,2,4a,5,6,9a-hexahydrofluorene-9,9'-2,3,4,4a,5,6,8a,10a-octahydroxanthene]-2'-yl]cyclohexa-1,3-diene-1,3-dicarbonitrile

5-[2-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)spiro[1,2,4a,5,6,9a-hexahydrofluorene-9,9'-2,3,4,4a,5,6,8a,10a-octahydroxanthene]-2'-yl]cyclohexa-1,3-diene-1,3-dicarbonitrile (PubChem CID 139476256) has the molecular formula C48H45N5O and a molecular weight of 707.92 g/mol. Its IUPAC name is 5-[2-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)spiro[1,2,4a,5,6,9a-hexahydrofluorene-9,9'-2,3,4,4a,5,6,8a,10a-octahydroxanthene]-2'-yl]cyclohexa-1,3-diene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-[2-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)spiro[1,2,4a,5,6,9a-hexahydrofluorene-9,9'-2,3,4,4a,5,6,8a,10a-octahydroxanthene]-2'-yl]cyclohexa-1,3-diene-1,3-dicarbonitrile
PubChem CID139476256
Molecular FormulaC48H45N5O
Molecular Weight707.92 g/mol
Exact Mass707.36
IUPAC Name5-[2-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)spiro[1,2,4a,5,6,9a-hexahydrofluorene-9,9'-2,3,4,4a,5,6,8a,10a-octahydroxanthene]-2'-yl]cyclohexa-1,3-diene-1,3-dicarbonitrile
SMILESN#CC1=CC(C2C=C3C(CC2)OC2CCC=CC2C32C3=C(CCC=C3)C3C=CC(C4=NC(c5ccccc5)N=C(c5ccccc5)N4)CC32)CC(C#N)=C1
InChIInChI=1S/C48H45N5O/c49-28-30-23-31(29-50)25-36(24-30)34-20-22-44-42(26-34)48(40-17-9-10-18-43(40)54-44)39-16-8-7-15-37(39)38-21-19-35(27-41(38)48)47-52-45(32-11-3-1-4-12-32)51-46(53-47)33-13-5-2-6-14-33/h1-6,8-9,11-14,16-17,19,21,23-24,26,34-36,38,40-41,43-45H,7,10,15,18,20,22,25,27H2,(H,51,52,53)
InChIKeyNVMRUPQTUKPQCG-UHFFFAOYSA-N
XLogP9.58
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.92
LogP ≤ 59.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[2-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)spiro[1,2,4a,5,6,9a-hexahydrofluorene-9,9'-2,3,4,4a,5,6,8a,10a-octahydroxanthene]-2'-yl]cyclohexa-1,3-diene-1,3-dicarbonitrile with MolForge

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Related Compounds

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
4-cyclohexa-1,3-dien-1-yl-2-[4-(6-cyclohexa-2,4-dien-1-yl-4,5-diphenyl-1,2-dihydropyrimidin-2-yl)cyclohexa-2,4-dien-1-yl]-6-phenyl-1,4-dihydro-1,3,5-triazine
CID 139525718
2-[4-(4-chlorophenyl)phenyl]-4,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 129197599
2-cyclohexa-2,4-dien-1-yl-6-[3-(1-methyl-2H-pyridin-6-yl)-5-pyrrol-1-ium-2-ylphenyl]-4-phenyl-1,4-dihydro-1,3,5-triazine
CID 170228614
(4aR)-4,4a-dimethyl-6-[(3R)-3-[6-[4-(1-methyl-2H-pyridin-2-yl)phenyl]-4-[4-(1H-pyrrol-2-yl)phenyl]-1,4-dihydro-1,3,5-triazin-2-yl]-5-(4-phenylphenyl)cyclohexa-1,5-dien-1-yl]-4,5-dihydro-3H-phenanthridine
CID 170093814
4-[2-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-3-yl]cyclohexa-1,5-diene-1-carbonitrile
CID 139476235
(12aS)-12a-methyl-7-[9-[3-methyl-4-phenyl-6-(3-phenylphenyl)-2,4-dihydro-1H-1,3,5-triazin-2-yl]-4a,8,9,9b-tetrahydrodibenzofuran-2-yl]-4,4a,7a,8,9,11a,12,12b-octahydro-3H-[1]benzofuro[2,3-b]carbazole
CID 167223333
11-[4-[6-(3-cyclohex-2-en-1-ylphenyl)-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]-12-azatetracyclo[13.4.1.02,7.08,14]icosa-1(20),2(7),3,8(14),12,16,18-heptaene
CID 166864589
2-(4-bromophenyl)-4,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 122477886
2-cyclohexa-1,5-dien-1-yl-6-[4-(4,6-dimethylpyrimidin-2-yl)phenyl]-4-phenyl-1,4-dihydro-1,3,5-triazine
CID 130184267
5-[3-[2-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]-7-phenylindolo[2,3-b]carbazole
CID 144947118
2-[6-(1,2,3,9,10,10a-hexahydrophenanthren-2-yl)-4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)cyclohexen-1-yl]-1,5,6,8a-tetrahydroquinoline
CID 146647242

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)spiro[1,2,4a,5,6,9a-hexahydrofluorene-9,9'-2,3,4,4a,5,6,8a,10a-octahydroxanthene]-2'-yl]cyclohexa-1,3-diene-1,3-dicarbonitrile?
The IUPAC name of 5-[2-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)spiro[1,2,4a,5,6,9a-hexahydrofluorene-9,9'-2,3,4,4a,5,6,8a,10a-octahydroxanthene]-2'-yl]cyclohexa-1,3-diene-1,3-dicarbonitrile (CID 139476256) is 5-[2-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)spiro[1,2,4a,5,6,9a-hexahydrofluorene-9,9'-2,3,4,4a,5,6,8a,10a-octahydroxanthene]-2'-yl]cyclohexa-1,3-diene-1,3-dicarbonitrile.
What is the SMILES notation for 5-[2-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)spiro[1,2,4a,5,6,9a-hexahydrofluorene-9,9'-2,3,4,4a,5,6,8a,10a-octahydroxanthene]-2'-yl]cyclohexa-1,3-diene-1,3-dicarbonitrile?
The canonical SMILES for 5-[2-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)spiro[1,2,4a,5,6,9a-hexahydrofluorene-9,9'-2,3,4,4a,5,6,8a,10a-octahydroxanthene]-2'-yl]cyclohexa-1,3-diene-1,3-dicarbonitrile is N#CC1=CC(C2C=C3C(CC2)OC2CCC=CC2C32C3=C(CCC=C3)C3C=CC(C4=NC(c5ccccc5)N=C(c5ccccc5)N4)CC32)CC(C#N)=C1.
What is the InChIKey of 5-[2-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)spiro[1,2,4a,5,6,9a-hexahydrofluorene-9,9'-2,3,4,4a,5,6,8a,10a-octahydroxanthene]-2'-yl]cyclohexa-1,3-diene-1,3-dicarbonitrile?
The InChIKey is NVMRUPQTUKPQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H45N5O/c49-28-30-23-31(29-50)25-36(24-30)34-20-22-44-42(26-34)48(40-17-9-10-18-43(40)54-44)39-16-8-7-15-37(39)38-21-19-35(27-41(38)48)47-52-45(32-11-3-1-4-12-32)51-46(53-47)33-13-5-2-6-14-33/h1-6,8-9,11-14,16-17,19,21,23-24,26,34-36,38,40-41,43-45H,7,10,15,18,20,22,25,27H2,(H,51,52,53).
What are the key properties of 5-[2-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)spiro[1,2,4a,5,6,9a-hexahydrofluorene-9,9'-2,3,4,4a,5,6,8a,10a-octahydroxanthene]-2'-yl]cyclohexa-1,3-diene-1,3-dicarbonitrile?
5-[2-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)spiro[1,2,4a,5,6,9a-hexahydrofluorene-9,9'-2,3,4,4a,5,6,8a,10a-octahydroxanthene]-2'-yl]cyclohexa-1,3-diene-1,3-dicarbonitrile has a molecular weight of 707.92 g/mol, XLogP of 9.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)spiro[1,2,4a,5,6,9a-hexahydrofluorene-9,9'-2,3,4,4a,5,6,8a,10a-octahydroxanthene]-2'-yl]cyclohexa-1,3-diene-1,3-dicarbonitrile is sourced from PubChem (CID 139476256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).