2-(9,9-dimethylfluorene-2-carboximidoyl)-1-benzofuran-3-amine;2-(8-methyldibenzothiophen-1-yl)-4,6-diphenyl-1,3,5-triazine;prop-1-ene

C55H45N5OS — CID 142519266

IUPAC2-(9,9-dimethylfluorene-2-carboximidoyl)-1-benzofuran-3-amine;2-(8-methyldibenzothiophen-1-yl)-4,6-diphenyl-1,3,5-triazine;prop-1-ene
SMILESC=CC.Cc1ccc2sc3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3c2c1.[H]/N=C(\c1ccc2c(c1)C(C)(C)c1ccccc1-2)c1oc2ccccc2c1N
InChIInChI=1S/C28H19N3S.C24H20N2O.C3H6/c1-18-15-16-23-22(17-18)25-21(13-8-14-24(25)32-23)28-30-26(19-9-4-2-5-10-19)29-27(31-28)20-11-6-3-7-12-20;1-24(2)18-9-5-3-7-15(18)16-12-11-14(13-19(16)24)21(25)23-22(26)17-8-4-6-10-20(17)27-23;1-3-2/h2-17H,1H3;3-13,25H,26H2,1-2H3;3H,1H2,2H3/b;25-21+;
InChIKeyVMYNKHZBRLIDNH-TZPQEBTHSA-N
MW824.07 g/mol
LogP14.48
Rot. Bonds5

About 2-(9,9-dimethylfluorene-2-carboximidoyl)-1-benzofuran-3-amine;2-(8-methyldibenzothiophen-1-yl)-4,6-diphenyl-1,3,5-triazine;prop-1-ene

2-(9,9-dimethylfluorene-2-carboximidoyl)-1-benzofuran-3-amine;2-(8-methyldibenzothiophen-1-yl)-4,6-diphenyl-1,3,5-triazine;prop-1-ene (PubChem CID 142519266) has the molecular formula C55H45N5OS and a molecular weight of 824.07 g/mol. Its IUPAC name is 2-(9,9-dimethylfluorene-2-carboximidoyl)-1-benzofuran-3-amine;2-(8-methyldibenzothiophen-1-yl)-4,6-diphenyl-1,3,5-triazine;prop-1-ene.

Molecular Properties

Compound Name2-(9,9-dimethylfluorene-2-carboximidoyl)-1-benzofuran-3-amine;2-(8-methyldibenzothiophen-1-yl)-4,6-diphenyl-1,3,5-triazine;prop-1-ene
PubChem CID142519266
Molecular FormulaC55H45N5OS
Molecular Weight824.07 g/mol
Exact Mass823.33
IUPAC Name2-(9,9-dimethylfluorene-2-carboximidoyl)-1-benzofuran-3-amine;2-(8-methyldibenzothiophen-1-yl)-4,6-diphenyl-1,3,5-triazine;prop-1-ene
SMILESC=CC.Cc1ccc2sc3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3c2c1.[H]/N=C(\c1ccc2c(c1)C(C)(C)c1ccccc1-2)c1oc2ccccc2c1N
InChIInChI=1S/C28H19N3S.C24H20N2O.C3H6/c1-18-15-16-23-22(17-18)25-21(13-8-14-24(25)32-23)28-30-26(19-9-4-2-5-10-19)29-27(31-28)20-11-6-3-7-12-20;1-24(2)18-9-5-3-7-15(18)16-12-11-14(13-19(16)24)21(25)23-22(26)17-8-4-6-10-20(17)27-23;1-3-2/h2-17H,1H3;3-13,25H,26H2,1-2H3;3H,1H2,2H3/b;25-21+;
InChIKeyVMYNKHZBRLIDNH-TZPQEBTHSA-N
XLogP14.48
TPSA101.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.07
LogP ≤ 514.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(dibenzofuran-2-carboximidoyl)-1-benzofuran-3-amine;2-(8-methyldibenzothiophen-1-yl)-4,6-diphenyl-1,3,5-triazine
CID 142519385
2-(benzenecarboximidoyl)-1-benzofuran-3-amine;2-(8-methyldibenzothiophen-1-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 142519454
2-(1-dibenzothiophen-1-yldibenzofuran-3-yl)-4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazine
CID 162775350
2-dibenzothiophen-1-yl-4-[8-[4-(9,9-dimethylfluoren-3-yl)phenyl]dibenzofuran-1-yl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 153369475
2-dibenzofuran-1-yl-4-dibenzothiophen-1-yl-6-[8-[4-(9,9-dimethylfluoren-2-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
CID 166002602
2-dibenzofuran-1-yl-4-dibenzothiophen-2-yl-6-[8-[4-(9,9-dimethylfluoren-2-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
CID 166003181
2-dibenzothiophen-2-yl-4-[8-[4-(9,9-dimethylfluoren-1-yl)phenyl]dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine
CID 166003007
2-[3-(9,9-dimethylfluoren-2-yl)phenyl]-4-phenyl-6-[2-[8-(4-phenylphenyl)dibenzothiophen-1-yl]phenyl]-1,3,5-triazine
CID 134199147
2-chloro-4,6-di(dibenzothiophen-1-yl)-1,3,5-triazine;2-chloro-4,6-di(dibenzothiophen-2-yl)-1,3,5-triazine;2-chloro-4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazine
CID 163650468
4,6-di(dibenzofuran-2-yl)-N-dibenzothiophen-1-yl-N-(9,9-dimethylfluoren-2-yl)-1,3,5-triazin-2-amine
CID 171727185
2,4-di(dibenzothiophen-1-yl)-6-[8-[3-(9,9-dimethylfluoren-1-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
CID 166002362
2-dibenzofuran-1-yl-4-dibenzothiophen-3-yl-6-[8-(9,9-dimethylfluoren-2-yl)dibenzofuran-1-yl]-1,3,5-triazine
CID 153369807

Frequently Asked Questions

What is the IUPAC name of 2-(9,9-dimethylfluorene-2-carboximidoyl)-1-benzofuran-3-amine;2-(8-methyldibenzothiophen-1-yl)-4,6-diphenyl-1,3,5-triazine;prop-1-ene?
The IUPAC name of 2-(9,9-dimethylfluorene-2-carboximidoyl)-1-benzofuran-3-amine;2-(8-methyldibenzothiophen-1-yl)-4,6-diphenyl-1,3,5-triazine;prop-1-ene (CID 142519266) is 2-(9,9-dimethylfluorene-2-carboximidoyl)-1-benzofuran-3-amine;2-(8-methyldibenzothiophen-1-yl)-4,6-diphenyl-1,3,5-triazine;prop-1-ene.
What is the SMILES notation for 2-(9,9-dimethylfluorene-2-carboximidoyl)-1-benzofuran-3-amine;2-(8-methyldibenzothiophen-1-yl)-4,6-diphenyl-1,3,5-triazine;prop-1-ene?
The canonical SMILES for 2-(9,9-dimethylfluorene-2-carboximidoyl)-1-benzofuran-3-amine;2-(8-methyldibenzothiophen-1-yl)-4,6-diphenyl-1,3,5-triazine;prop-1-ene is C=CC.Cc1ccc2sc3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3c2c1.[H]/N=C(\c1ccc2c(c1)C(C)(C)c1ccccc1-2)c1oc2ccccc2c1N.
What is the InChIKey of 2-(9,9-dimethylfluorene-2-carboximidoyl)-1-benzofuran-3-amine;2-(8-methyldibenzothiophen-1-yl)-4,6-diphenyl-1,3,5-triazine;prop-1-ene?
The InChIKey is VMYNKHZBRLIDNH-TZPQEBTHSA-N. The full InChI is InChI=1S/C28H19N3S.C24H20N2O.C3H6/c1-18-15-16-23-22(17-18)25-21(13-8-14-24(25)32-23)28-30-26(19-9-4-2-5-10-19)29-27(31-28)20-11-6-3-7-12-20;1-24(2)18-9-5-3-7-15(18)16-12-11-14(13-19(16)24)21(25)23-22(26)17-8-4-6-10-20(17)27-23;1-3-2/h2-17H,1H3;3-13,25H,26H2,1-2H3;3H,1H2,2H3/b;25-21+;.
What are the key properties of 2-(9,9-dimethylfluorene-2-carboximidoyl)-1-benzofuran-3-amine;2-(8-methyldibenzothiophen-1-yl)-4,6-diphenyl-1,3,5-triazine;prop-1-ene?
2-(9,9-dimethylfluorene-2-carboximidoyl)-1-benzofuran-3-amine;2-(8-methyldibenzothiophen-1-yl)-4,6-diphenyl-1,3,5-triazine;prop-1-ene has a molecular weight of 824.07 g/mol, XLogP of 14.48, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9,9-dimethylfluorene-2-carboximidoyl)-1-benzofuran-3-amine;2-(8-methyldibenzothiophen-1-yl)-4,6-diphenyl-1,3,5-triazine;prop-1-ene is sourced from PubChem (CID 142519266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).