2-(benzenecarboximidoyl)-1-benzofuran-3-amine;2-(8-methyldibenzothiophen-1-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine

C49H35N5OS — CID 142519454

IUPAC2-(benzenecarboximidoyl)-1-benzofuran-3-amine;2-(8-methyldibenzothiophen-1-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
SMILESCc1ccc2sc3cccc(-c4nc(-c5ccccc5)nc(-c5cccc(-c6ccccc6)c5)n4)c3c2c1.[H]/N=C(\c1ccccc1)c1oc2ccccc2c1N
InChIInChI=1S/C34H23N3S.C15H12N2O/c1-22-18-19-29-28(20-22)31-27(16-9-17-30(31)38-29)34-36-32(24-12-6-3-7-13-24)35-33(37-34)26-15-8-14-25(21-26)23-10-4-2-5-11-23;16-13(10-6-2-1-3-7-10)15-14(17)11-8-4-5-9-12(11)18-15/h2-21H,1H3;1-9,16H,17H2/b;16-13+
InChIKeyQSJYGZTYAIWDGN-MDPUXWEUSA-N
MW741.92 g/mol
LogP12.65
Rot. Bonds6

About 2-(benzenecarboximidoyl)-1-benzofuran-3-amine;2-(8-methyldibenzothiophen-1-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine

2-(benzenecarboximidoyl)-1-benzofuran-3-amine;2-(8-methyldibenzothiophen-1-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine (PubChem CID 142519454) has the molecular formula C49H35N5OS and a molecular weight of 741.92 g/mol. Its IUPAC name is 2-(benzenecarboximidoyl)-1-benzofuran-3-amine;2-(8-methyldibenzothiophen-1-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-(benzenecarboximidoyl)-1-benzofuran-3-amine;2-(8-methyldibenzothiophen-1-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
PubChem CID142519454
Molecular FormulaC49H35N5OS
Molecular Weight741.92 g/mol
Exact Mass741.26
IUPAC Name2-(benzenecarboximidoyl)-1-benzofuran-3-amine;2-(8-methyldibenzothiophen-1-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
SMILESCc1ccc2sc3cccc(-c4nc(-c5ccccc5)nc(-c5cccc(-c6ccccc6)c5)n4)c3c2c1.[H]/N=C(\c1ccccc1)c1oc2ccccc2c1N
InChIInChI=1S/C34H23N3S.C15H12N2O/c1-22-18-19-29-28(20-22)31-27(16-9-17-30(31)38-29)34-36-32(24-12-6-3-7-13-24)35-33(37-34)26-15-8-14-25(21-26)23-10-4-2-5-11-23;16-13(10-6-2-1-3-7-10)15-14(17)11-8-4-5-9-12(11)18-15/h2-21H,1H3;1-9,16H,17H2/b;16-13+
InChIKeyQSJYGZTYAIWDGN-MDPUXWEUSA-N
XLogP12.65
TPSA101.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.92
LogP ≤ 512.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-(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
2-(benzenecarboximidoyl)-1-benzofuran-3-amine;2-dibenzofuran-4-yl-4-(9-methyldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 142519269
2-(2-dibenzofuran-1-ylphenyl)-4-phenyl-6-[8-[3-(3-phenylphenyl)phenyl]dibenzothiophen-1-yl]-1,3,5-triazine
CID 134199430
2-(benzenecarboximidoyl)-1-benzothiophen-3-amine;2-dibenzothiophen-1-yl-4-(9-methyldibenzothiophen-1-yl)-6-phenyl-1,3,5-triazine
CID 142519445
2-dibenzofuran-1-yl-4-phenyl-6-[5-(8-phenyldibenzothiophen-1-yl)naphthalen-1-yl]-1,3,5-triazine
CID 168731840
2-(8-dibenzofuran-3-yldibenzothiophen-1-yl)-4,6-diphenyl-1,3,5-triazine
CID 169059388
9-dibenzofuran-4-yl-3-[9-[4-[3-(3,5-diphenylphenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]carbazole
CID 154601825
2-(4-dibenzofuran-4-ylphenyl)-4-phenyl-6-[8-(3-phenylphenyl)dibenzothiophen-1-yl]-1,3,5-triazine
CID 139548908
2,4-diphenyl-6-[8-[3-[3-(3-phenylphenyl)phenyl]phenyl]dibenzothiophen-1-yl]-1,3,5-triazine
CID 134199031
2-dibenzofuran-1-yl-4-phenyl-6-[9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-1,3,5-triazine
CID 155328942
2-dibenzothiophen-1-yl-4-(9-dibenzothiophen-1-yldibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 166743677

Frequently Asked Questions

What is the IUPAC name of 2-(benzenecarboximidoyl)-1-benzofuran-3-amine;2-(8-methyldibenzothiophen-1-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine?
The IUPAC name of 2-(benzenecarboximidoyl)-1-benzofuran-3-amine;2-(8-methyldibenzothiophen-1-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine (CID 142519454) is 2-(benzenecarboximidoyl)-1-benzofuran-3-amine;2-(8-methyldibenzothiophen-1-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-(benzenecarboximidoyl)-1-benzofuran-3-amine;2-(8-methyldibenzothiophen-1-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-(benzenecarboximidoyl)-1-benzofuran-3-amine;2-(8-methyldibenzothiophen-1-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine is Cc1ccc2sc3cccc(-c4nc(-c5ccccc5)nc(-c5cccc(-c6ccccc6)c5)n4)c3c2c1.[H]/N=C(\c1ccccc1)c1oc2ccccc2c1N.
What is the InChIKey of 2-(benzenecarboximidoyl)-1-benzofuran-3-amine;2-(8-methyldibenzothiophen-1-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine?
The InChIKey is QSJYGZTYAIWDGN-MDPUXWEUSA-N. The full InChI is InChI=1S/C34H23N3S.C15H12N2O/c1-22-18-19-29-28(20-22)31-27(16-9-17-30(31)38-29)34-36-32(24-12-6-3-7-13-24)35-33(37-34)26-15-8-14-25(21-26)23-10-4-2-5-11-23;16-13(10-6-2-1-3-7-10)15-14(17)11-8-4-5-9-12(11)18-15/h2-21H,1H3;1-9,16H,17H2/b;16-13+.
What are the key properties of 2-(benzenecarboximidoyl)-1-benzofuran-3-amine;2-(8-methyldibenzothiophen-1-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine?
2-(benzenecarboximidoyl)-1-benzofuran-3-amine;2-(8-methyldibenzothiophen-1-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine has a molecular weight of 741.92 g/mol, XLogP of 12.65, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenecarboximidoyl)-1-benzofuran-3-amine;2-(8-methyldibenzothiophen-1-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 142519454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).