N-[4-(4-benzo[c]phenanthren-6-yl-6-phenyl-1,3,5-triazin-2-yl)-3-[(Z)-prop-1-enyl]-1-benzofuran-2-yl]methanimine

C39H26N4O — CID 175614348

About N-[4-(4-benzo[c]phenanthren-6-yl-6-phenyl-1,3,5-triazin-2-yl)-3-[(Z)-prop-1-enyl]-1-benzofuran-2-yl]methanimine

N-[4-(4-benzo[c]phenanthren-6-yl-6-phenyl-1,3,5-triazin-2-yl)-3-[(Z)-prop-1-enyl]-1-benzofuran-2-yl]methanimine (PubChem CID 175614348) has the molecular formula C39H26N4O and a molecular weight of 566.66 g/mol. Its IUPAC name is N-[4-(4-benzo[c]phenanthren-6-yl-6-phenyl-1,3,5-triazin-2-yl)-3-[(Z)-prop-1-enyl]-1-benzofuran-2-yl]methanimine.

Molecular Properties

• Compound Name: N-[4-(4-benzo[c]phenanthren-6-yl-6-phenyl-1,3,5-triazin-2-yl)-3-[(Z)-prop-1-enyl]-1-benzofuran-2-yl]methanimine
• PubChem CID: 175614348
• Molecular Formula: C39H26N4O
• Molecular Weight: 566.66 g/mol
• Exact Mass: 566.21
• IUPAC Name: N-[4-(4-benzo[c]phenanthren-6-yl-6-phenyl-1,3,5-triazin-2-yl)-3-[(Z)-prop-1-enyl]-1-benzofuran-2-yl]methanimine
• SMILES: C=Nc1oc2cccc(-c3nc(-c4ccccc4)nc(-c4cc5ccccc5c5c4ccc4ccccc45)n3)c2c1/C=C\C
• InChI: InChI=1S/C39H26N4O/c1-3-12-31-35-30(19-11-20-33(35)44-39(31)40-2)37-41-36(25-14-5-4-6-15-25)42-38(43-37)32-23-26-16-8-10-18-28(26)34-27-17-9-7-13-24(27)21-22-29(32)34/h3-23H,2H2,1H3/b12-3-
• InChIKey: BFQOADGJLHYFFO-BASWHVEKSA-N
• XLogP: 10.44
• TPSA: 64.17 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.66
LogP ≤ 5	10.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 N-[4-(4-benzo[c]phenanthren-6-yl-6-phenyl-1,3,5-triazin-2-yl)-3-[(Z)-prop-1-enyl]-1-benzofuran-2-yl]methanimine?

The IUPAC name of N-[4-(4-benzo[c]phenanthren-6-yl-6-phenyl-1,3,5-triazin-2-yl)-3-[(Z)-prop-1-enyl]-1-benzofuran-2-yl]methanimine (CID 175614348) is N-[4-(4-benzo[c]phenanthren-6-yl-6-phenyl-1,3,5-triazin-2-yl)-3-[(Z)-prop-1-enyl]-1-benzofuran-2-yl]methanimine.

What is the SMILES notation for N-[4-(4-benzo[c]phenanthren-6-yl-6-phenyl-1,3,5-triazin-2-yl)-3-[(Z)-prop-1-enyl]-1-benzofuran-2-yl]methanimine?

The canonical SMILES for N-[4-(4-benzo[c]phenanthren-6-yl-6-phenyl-1,3,5-triazin-2-yl)-3-[(Z)-prop-1-enyl]-1-benzofuran-2-yl]methanimine is C=Nc1oc2cccc(-c3nc(-c4ccccc4)nc(-c4cc5ccccc5c5c4ccc4ccccc45)n3)c2c1/C=C\C.

What is the InChIKey of N-[4-(4-benzo[c]phenanthren-6-yl-6-phenyl-1,3,5-triazin-2-yl)-3-[(Z)-prop-1-enyl]-1-benzofuran-2-yl]methanimine?

The InChIKey is BFQOADGJLHYFFO-BASWHVEKSA-N. The full InChI is InChI=1S/C39H26N4O/c1-3-12-31-35-30(19-11-20-33(35)44-39(31)40-2)37-41-36(25-14-5-4-6-15-25)42-38(43-37)32-23-26-16-8-10-18-28(26)34-27-17-9-7-13-24(27)21-22-29(32)34/h3-23H,2H2,1H3/b12-3-.

What are the key properties of N-[4-(4-benzo[c]phenanthren-6-yl-6-phenyl-1,3,5-triazin-2-yl)-3-[(Z)-prop-1-enyl]-1-benzofuran-2-yl]methanimine?

N-[4-(4-benzo[c]phenanthren-6-yl-6-phenyl-1,3,5-triazin-2-yl)-3-[(Z)-prop-1-enyl]-1-benzofuran-2-yl]methanimine has a molecular weight of 566.66 g/mol, XLogP of 10.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-benzo[c]phenanthren-6-yl-6-phenyl-1,3,5-triazin-2-yl)-3-[(Z)-prop-1-enyl]-1-benzofuran-2-yl]methanimine is sourced from PubChem (CID 175614348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).