2-[3-[5-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-6-yl]triphenylen-2-yl]phenyl]-1-phenylethanamine;methanimine;toluene

C53H46N2S — CID 145452824

About 2-[3-[5-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-6-yl]triphenylen-2-yl]phenyl]-1-phenylethanamine;methanimine;toluene

2-[3-[5-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-6-yl]triphenylen-2-yl]phenyl]-1-phenylethanamine;methanimine;toluene (PubChem CID 145452824) has the molecular formula C53H46N2S and a molecular weight of 743.03 g/mol. Its IUPAC name is 2-[3-[5-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-6-yl]triphenylen-2-yl]phenyl]-1-phenylethanamine;methanimine;toluene.

Molecular Properties

• Compound Name: 2-[3-[5-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-6-yl]triphenylen-2-yl]phenyl]-1-phenylethanamine;methanimine;toluene
• PubChem CID: 145452824
• Molecular Formula: C53H46N2S
• Molecular Weight: 743.03 g/mol
• Exact Mass: 742.34
• IUPAC Name: 2-[3-[5-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-6-yl]triphenylen-2-yl]phenyl]-1-phenylethanamine;methanimine;toluene
• SMILES: C=Cc1sc2cc(-c3cccc4c5ccccc5c5cc(-c6cccc(CC(N)c7ccccc7)c6)ccc5c34)ccc2c1/C=C\C.Cc1ccccc1.[H]N=C
• InChI: InChI=1S/C45H35NS.C7H8.CH3N/c1-3-12-37-38-23-22-33(28-44(38)47-43(37)4-2)34-19-11-20-39-35-17-8-9-18-36(35)41-27-32(21-24-40(41)45(34)39)31-16-10-13-29(25-31)26-42(46)30-14-6-5-7-15-30;1-7-5-3-2-4-6-7;1-2/h3-25,27-28,42H,2,26,46H2,1H3;2-6H,1H3;2H,1H2/b12-3-
• InChIKey: RALXNNYPQQKEEF-WRHBBANNSA-N
• XLogP: 14.87
• TPSA: 49.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.03
LogP ≤ 5	14.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-6-yl]triphenylen-2-yl]phenyl]-1-phenylethanamine;methanimine;toluene?

The IUPAC name of 2-[3-[5-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-6-yl]triphenylen-2-yl]phenyl]-1-phenylethanamine;methanimine;toluene (CID 145452824) is 2-[3-[5-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-6-yl]triphenylen-2-yl]phenyl]-1-phenylethanamine;methanimine;toluene.

What is the SMILES notation for 2-[3-[5-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-6-yl]triphenylen-2-yl]phenyl]-1-phenylethanamine;methanimine;toluene?

The canonical SMILES for 2-[3-[5-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-6-yl]triphenylen-2-yl]phenyl]-1-phenylethanamine;methanimine;toluene is C=Cc1sc2cc(-c3cccc4c5ccccc5c5cc(-c6cccc(CC(N)c7ccccc7)c6)ccc5c34)ccc2c1/C=C\C.Cc1ccccc1.[H]N=C.

What is the InChIKey of 2-[3-[5-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-6-yl]triphenylen-2-yl]phenyl]-1-phenylethanamine;methanimine;toluene?

The InChIKey is RALXNNYPQQKEEF-WRHBBANNSA-N. The full InChI is InChI=1S/C45H35NS.C7H8.CH3N/c1-3-12-37-38-23-22-33(28-44(38)47-43(37)4-2)34-19-11-20-39-35-17-8-9-18-36(35)41-27-32(21-24-40(41)45(34)39)31-16-10-13-29(25-31)26-42(46)30-14-6-5-7-15-30;1-7-5-3-2-4-6-7;1-2/h3-25,27-28,42H,2,26,46H2,1H3;2-6H,1H3;2H,1H2/b12-3-;;.

What are the key properties of 2-[3-[5-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-6-yl]triphenylen-2-yl]phenyl]-1-phenylethanamine;methanimine;toluene?

2-[3-[5-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-6-yl]triphenylen-2-yl]phenyl]-1-phenylethanamine;methanimine;toluene has a molecular weight of 743.03 g/mol, XLogP of 14.87, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[5-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-6-yl]triphenylen-2-yl]phenyl]-1-phenylethanamine;methanimine;toluene is sourced from PubChem (CID 145452824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).