2-(benzenecarboximidoyl)-1-benzofuran-3-amine;2-dibenzofuran-4-yl-4-(9-methyldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine

C49H33N5O3 — CID 142519269

IUPAC2-(benzenecarboximidoyl)-1-benzofuran-3-amine;2-dibenzofuran-4-yl-4-(9-methyldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
SMILESCc1cccc2oc3cccc(-c4nc(-c5ccccc5)nc(-c5cccc6c5oc5ccccc56)n4)c3c12.[H]/N=C(\c1ccccc1)c1oc2ccccc2c1N
InChIInChI=1S/C34H21N3O2.C15H12N2O/c1-20-10-7-18-27-29(20)30-24(15-9-19-28(30)38-27)33-35-32(21-11-3-2-4-12-21)36-34(37-33)25-16-8-14-23-22-13-5-6-17-26(22)39-31(23)25;16-13(10-6-2-1-3-7-10)15-14(17)11-8-4-5-9-12(11)18-15/h2-19H,1H3;1-9,16H,17H2/b;16-13+
InChIKeyPRUFEQZQMHIHLX-MDPUXWEUSA-N
MW739.84 g/mol
LogP12.41
Rot. Bonds5

About 2-(benzenecarboximidoyl)-1-benzofuran-3-amine;2-dibenzofuran-4-yl-4-(9-methyldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine

2-(benzenecarboximidoyl)-1-benzofuran-3-amine;2-dibenzofuran-4-yl-4-(9-methyldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine (PubChem CID 142519269) has the molecular formula C49H33N5O3 and a molecular weight of 739.84 g/mol. Its IUPAC name is 2-(benzenecarboximidoyl)-1-benzofuran-3-amine;2-dibenzofuran-4-yl-4-(9-methyldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-(benzenecarboximidoyl)-1-benzofuran-3-amine;2-dibenzofuran-4-yl-4-(9-methyldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
PubChem CID142519269
Molecular FormulaC49H33N5O3
Molecular Weight739.84 g/mol
Exact Mass739.26
IUPAC Name2-(benzenecarboximidoyl)-1-benzofuran-3-amine;2-dibenzofuran-4-yl-4-(9-methyldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
SMILESCc1cccc2oc3cccc(-c4nc(-c5ccccc5)nc(-c5cccc6c5oc5ccccc56)n4)c3c12.[H]/N=C(\c1ccccc1)c1oc2ccccc2c1N
InChIInChI=1S/C34H21N3O2.C15H12N2O/c1-20-10-7-18-27-29(20)30-24(15-9-19-28(30)38-27)33-35-32(21-11-3-2-4-12-21)36-34(37-33)25-16-8-14-23-22-13-5-6-17-26(22)39-31(23)25;16-13(10-6-2-1-3-7-10)15-14(17)11-8-4-5-9-12(11)18-15/h2-19H,1H3;1-9,16H,17H2/b;16-13+
InChIKeyPRUFEQZQMHIHLX-MDPUXWEUSA-N
XLogP12.41
TPSA127.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.84
LogP ≤ 512.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-dibenzofuran-4-yl-4-phenyl-6-[9-(4-phenylphenyl)dibenzofuran-1-yl]-1,3,5-triazine
CID 166741551
2-dibenzofuran-4-yl-4-phenyl-6-[4-[4-(4-phenylnaphthalen-1-yl)phenyl]naphthalen-1-yl]-1,3,5-triazine
CID 155481121
2-(4-dibenzofuran-4-yldibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine
CID 166741910
2,4-bis(3-dibenzofuran-1-ylphenyl)-6-phenyl-1,3,5-triazine;2,4-bis(4-dibenzofuran-1-ylphenyl)-6-phenyl-1,3,5-triazine;2,4-di(dibenzofuran-1-yl)-6-dibenzofuran-4-yl-1,3,5-triazine
CID 165081213
2-dibenzofuran-4-yl-4-(8-methylnaphtho[2,1-b][1]benzofuran-3-yl)-6-phenyl-1,3,5-triazine
CID 163589467
2-dibenzofuran-4-yl-4-phenyl-6-[3-[4-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 155481524
2-(6-dibenzofuran-4-yldibenzofuran-1-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 166742287
2-dibenzofuran-4-yl-4-(9-dibenzothiophen-4-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 166952530
2-(4-dibenzofuran-1-ylnaphthalen-1-yl)-4,6-diphenyl-1,3,5-triazine;2-(4-dibenzofuran-1-ylphenyl)-4,6-diphenyl-1,3,5-triazine;2-(4-dibenzofuran-4-ylphenyl)-4,6-diphenyl-1,3,5-triazine
CID 165090138
2-(9-dibenzofuran-4-yldibenzofuran-1-yl)-4-phenyl-6-triphenylen-2-yl-1,3,5-triazine
CID 174292591
2-(6-dibenzofuran-4-yldibenzofuran-1-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 166952291
2,4-di(dibenzofuran-4-yl)-6-(2-phenylphenyl)-1,3,5-triazine
CID 163620133

Frequently Asked Questions

What is the IUPAC name of 2-(benzenecarboximidoyl)-1-benzofuran-3-amine;2-dibenzofuran-4-yl-4-(9-methyldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-(benzenecarboximidoyl)-1-benzofuran-3-amine;2-dibenzofuran-4-yl-4-(9-methyldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine (CID 142519269) is 2-(benzenecarboximidoyl)-1-benzofuran-3-amine;2-dibenzofuran-4-yl-4-(9-methyldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-(benzenecarboximidoyl)-1-benzofuran-3-amine;2-dibenzofuran-4-yl-4-(9-methyldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-(benzenecarboximidoyl)-1-benzofuran-3-amine;2-dibenzofuran-4-yl-4-(9-methyldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine is Cc1cccc2oc3cccc(-c4nc(-c5ccccc5)nc(-c5cccc6c5oc5ccccc56)n4)c3c12.[H]/N=C(\c1ccccc1)c1oc2ccccc2c1N.
What is the InChIKey of 2-(benzenecarboximidoyl)-1-benzofuran-3-amine;2-dibenzofuran-4-yl-4-(9-methyldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine?
The InChIKey is PRUFEQZQMHIHLX-MDPUXWEUSA-N. The full InChI is InChI=1S/C34H21N3O2.C15H12N2O/c1-20-10-7-18-27-29(20)30-24(15-9-19-28(30)38-27)33-35-32(21-11-3-2-4-12-21)36-34(37-33)25-16-8-14-23-22-13-5-6-17-26(22)39-31(23)25;16-13(10-6-2-1-3-7-10)15-14(17)11-8-4-5-9-12(11)18-15/h2-19H,1H3;1-9,16H,17H2/b;16-13+.
What are the key properties of 2-(benzenecarboximidoyl)-1-benzofuran-3-amine;2-dibenzofuran-4-yl-4-(9-methyldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine?
2-(benzenecarboximidoyl)-1-benzofuran-3-amine;2-dibenzofuran-4-yl-4-(9-methyldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine has a molecular weight of 739.84 g/mol, XLogP of 12.41, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenecarboximidoyl)-1-benzofuran-3-amine;2-dibenzofuran-4-yl-4-(9-methyldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 142519269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).