2-(benzenecarboximidoyl)-1-benzothiophen-3-amine;2-dibenzothiophen-1-yl-4-(9-methyldibenzothiophen-1-yl)-6-phenyl-1,3,5-triazine

C49H33N5S3 — CID 142519445

IUPAC2-(benzenecarboximidoyl)-1-benzothiophen-3-amine;2-dibenzothiophen-1-yl-4-(9-methyldibenzothiophen-1-yl)-6-phenyl-1,3,5-triazine
SMILESCc1cccc2sc3cccc(-c4nc(-c5ccccc5)nc(-c5cccc6sc7ccccc7c56)n4)c3c12.[H]/N=C(\c1ccccc1)c1sc2ccccc2c1N
InChIInChI=1S/C34H21N3S2.C15H12N2S/c1-20-10-7-17-26-29(20)31-24(15-9-19-28(31)39-26)34-36-32(21-11-3-2-4-12-21)35-33(37-34)23-14-8-18-27-30(23)22-13-5-6-16-25(22)38-27;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+
InChIKeyHRXOJYXNQCYLOV-MDPUXWEUSA-N
MW788.04 g/mol
LogP13.82
Rot. Bonds5

About 2-(benzenecarboximidoyl)-1-benzothiophen-3-amine;2-dibenzothiophen-1-yl-4-(9-methyldibenzothiophen-1-yl)-6-phenyl-1,3,5-triazine

2-(benzenecarboximidoyl)-1-benzothiophen-3-amine;2-dibenzothiophen-1-yl-4-(9-methyldibenzothiophen-1-yl)-6-phenyl-1,3,5-triazine (PubChem CID 142519445) has the molecular formula C49H33N5S3 and a molecular weight of 788.04 g/mol. Its IUPAC name is 2-(benzenecarboximidoyl)-1-benzothiophen-3-amine;2-dibenzothiophen-1-yl-4-(9-methyldibenzothiophen-1-yl)-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-(benzenecarboximidoyl)-1-benzothiophen-3-amine;2-dibenzothiophen-1-yl-4-(9-methyldibenzothiophen-1-yl)-6-phenyl-1,3,5-triazine
PubChem CID142519445
Molecular FormulaC49H33N5S3
Molecular Weight788.04 g/mol
Exact Mass787.19
IUPAC Name2-(benzenecarboximidoyl)-1-benzothiophen-3-amine;2-dibenzothiophen-1-yl-4-(9-methyldibenzothiophen-1-yl)-6-phenyl-1,3,5-triazine
SMILESCc1cccc2sc3cccc(-c4nc(-c5ccccc5)nc(-c5cccc6sc7ccccc7c56)n4)c3c12.[H]/N=C(\c1ccccc1)c1sc2ccccc2c1N
InChIInChI=1S/C34H21N3S2.C15H12N2S/c1-20-10-7-17-26-29(20)31-24(15-9-19-28(31)39-26)34-36-32(21-11-3-2-4-12-21)35-33(37-34)23-14-8-18-27-30(23)22-13-5-6-16-25(22)38-27;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+
InChIKeyHRXOJYXNQCYLOV-MDPUXWEUSA-N
XLogP13.82
TPSA88.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.04
LogP ≤ 513.82
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

[3-(methylideneamino)-1-benzothiophen-2-yl]-phenylmethanimine;2-[9-(3-methylphenyl)dibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 142519368
2-(benzenecarboximidoyl)-1-benzofuran-3-amine;2-(8-methyldibenzothiophen-1-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 142519454
2,4-di(dibenzothiophen-1-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 139304948
2,4-bis(4-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazine
CID 139304432
2-naphtho[2,1-b][1]benzothiol-4-yl-4,6-diphenyl-1,3,5-triazine
CID 155474127
2-[4-(4-chlorophenyl)phenyl]-4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazine
CID 166916860
2-dibenzothiophen-1-yl-4-phenyl-6-triphenylen-2-yl-1,3,5-triazine
CID 139305007
2-(benzenecarboximidoyl)-1-benzofuran-3-amine;2-dibenzofuran-4-yl-4-(9-methyldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 142519269
2-(dibenzofuran-2-carboximidoyl)-1-benzofuran-3-amine;2-(8-methyldibenzothiophen-1-yl)-4,6-diphenyl-1,3,5-triazine
CID 142519385
2,4-di(dibenzothiophen-1-yl)-6-(3,5-diphenylphenyl)-1,3,5-triazine
CID 164984529
2-dibenzothiophen-1-yl-4-(9-dibenzothiophen-1-yldibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 166743677
(3-dibenzothiophen-1-ylphenyl)-(3-phenylphenyl)methanimine
CID 142319431

Frequently Asked Questions

What is the IUPAC name of 2-(benzenecarboximidoyl)-1-benzothiophen-3-amine;2-dibenzothiophen-1-yl-4-(9-methyldibenzothiophen-1-yl)-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-(benzenecarboximidoyl)-1-benzothiophen-3-amine;2-dibenzothiophen-1-yl-4-(9-methyldibenzothiophen-1-yl)-6-phenyl-1,3,5-triazine (CID 142519445) is 2-(benzenecarboximidoyl)-1-benzothiophen-3-amine;2-dibenzothiophen-1-yl-4-(9-methyldibenzothiophen-1-yl)-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-(benzenecarboximidoyl)-1-benzothiophen-3-amine;2-dibenzothiophen-1-yl-4-(9-methyldibenzothiophen-1-yl)-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-(benzenecarboximidoyl)-1-benzothiophen-3-amine;2-dibenzothiophen-1-yl-4-(9-methyldibenzothiophen-1-yl)-6-phenyl-1,3,5-triazine is Cc1cccc2sc3cccc(-c4nc(-c5ccccc5)nc(-c5cccc6sc7ccccc7c56)n4)c3c12.[H]/N=C(\c1ccccc1)c1sc2ccccc2c1N.
What is the InChIKey of 2-(benzenecarboximidoyl)-1-benzothiophen-3-amine;2-dibenzothiophen-1-yl-4-(9-methyldibenzothiophen-1-yl)-6-phenyl-1,3,5-triazine?
The InChIKey is HRXOJYXNQCYLOV-MDPUXWEUSA-N. The full InChI is InChI=1S/C34H21N3S2.C15H12N2S/c1-20-10-7-17-26-29(20)31-24(15-9-19-28(31)39-26)34-36-32(21-11-3-2-4-12-21)35-33(37-34)23-14-8-18-27-30(23)22-13-5-6-16-25(22)38-27;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-benzothiophen-3-amine;2-dibenzothiophen-1-yl-4-(9-methyldibenzothiophen-1-yl)-6-phenyl-1,3,5-triazine?
2-(benzenecarboximidoyl)-1-benzothiophen-3-amine;2-dibenzothiophen-1-yl-4-(9-methyldibenzothiophen-1-yl)-6-phenyl-1,3,5-triazine has a molecular weight of 788.04 g/mol, XLogP of 13.82, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenecarboximidoyl)-1-benzothiophen-3-amine;2-dibenzothiophen-1-yl-4-(9-methyldibenzothiophen-1-yl)-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 142519445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).