2-[(7E)-8-dibenzofuran-3-yl-7-methyl-4-naphthalen-2-yl-5,6-dihydro-1,3-diazocin-2-yl]benzo[k]phenanthridine

C46H31N3O — CID 174296515

About 2-[(7E)-8-dibenzofuran-3-yl-7-methyl-4-naphthalen-2-yl-5,6-dihydro-1,3-diazocin-2-yl]benzo[k]phenanthridine

2-[(7E)-8-dibenzofuran-3-yl-7-methyl-4-naphthalen-2-yl-5,6-dihydro-1,3-diazocin-2-yl]benzo[k]phenanthridine (PubChem CID 174296515) has the molecular formula C46H31N3O and a molecular weight of 641.77 g/mol. Its IUPAC name is 2-[(7E)-8-dibenzofuran-3-yl-7-methyl-4-naphthalen-2-yl-5,6-dihydro-1,3-diazocin-2-yl]benzo[k]phenanthridine.

Molecular Properties

• Compound Name: 2-[(7E)-8-dibenzofuran-3-yl-7-methyl-4-naphthalen-2-yl-5,6-dihydro-1,3-diazocin-2-yl]benzo[k]phenanthridine
• PubChem CID: 174296515
• Molecular Formula: C46H31N3O
• Molecular Weight: 641.77 g/mol
• Exact Mass: 641.25
• IUPAC Name: 2-[(7E)-8-dibenzofuran-3-yl-7-methyl-4-naphthalen-2-yl-5,6-dihydro-1,3-diazocin-2-yl]benzo[k]phenanthridine
• SMILES: C/C1=C(c2ccc3c(c2)oc2ccccc23)/N=C(c2ccc3ncc4ccc5ccccc5c4c3c2)\N=C(\c2ccc3ccccc3c2)CC1
• InChI: InChI=1S/C46H31N3O/c1-28-14-22-40(32-17-15-29-8-2-3-10-31(29)24-32)48-46(49-45(28)33-19-21-38-37-12-6-7-13-42(37)50-43(38)26-33)34-20-23-41-39(25-34)44-35(27-47-41)18-16-30-9-4-5-11-36(30)44/h2-13,15-21,23-27H,14,22H2,1H3/b45-28-,48-40+,49-46-
• InChIKey: JHGVLVUWHZVSSX-NCCYTZPSSA-N
• XLogP: 12.05
• TPSA: 50.75 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.77
LogP ≤ 5	12.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(7E)-8-dibenzofuran-3-yl-7-methyl-4-naphthalen-2-yl-5,6-dihydro-1,3-diazocin-2-yl]benzo[k]phenanthridine?

The IUPAC name of 2-[(7E)-8-dibenzofuran-3-yl-7-methyl-4-naphthalen-2-yl-5,6-dihydro-1,3-diazocin-2-yl]benzo[k]phenanthridine (CID 174296515) is 2-[(7E)-8-dibenzofuran-3-yl-7-methyl-4-naphthalen-2-yl-5,6-dihydro-1,3-diazocin-2-yl]benzo[k]phenanthridine.

What is the SMILES notation for 2-[(7E)-8-dibenzofuran-3-yl-7-methyl-4-naphthalen-2-yl-5,6-dihydro-1,3-diazocin-2-yl]benzo[k]phenanthridine?

The canonical SMILES for 2-[(7E)-8-dibenzofuran-3-yl-7-methyl-4-naphthalen-2-yl-5,6-dihydro-1,3-diazocin-2-yl]benzo[k]phenanthridine is C/C1=C(c2ccc3c(c2)oc2ccccc23)/N=C(c2ccc3ncc4ccc5ccccc5c4c3c2)\N=C(\c2ccc3ccccc3c2)CC1.

What is the InChIKey of 2-[(7E)-8-dibenzofuran-3-yl-7-methyl-4-naphthalen-2-yl-5,6-dihydro-1,3-diazocin-2-yl]benzo[k]phenanthridine?

The InChIKey is JHGVLVUWHZVSSX-NCCYTZPSSA-N. The full InChI is InChI=1S/C46H31N3O/c1-28-14-22-40(32-17-15-29-8-2-3-10-31(29)24-32)48-46(49-45(28)33-19-21-38-37-12-6-7-13-42(37)50-43(38)26-33)34-20-23-41-39(25-34)44-35(27-47-41)18-16-30-9-4-5-11-36(30)44/h2-13,15-21,23-27H,14,22H2,1H3/b45-28-,48-40+,49-46-.

What are the key properties of 2-[(7E)-8-dibenzofuran-3-yl-7-methyl-4-naphthalen-2-yl-5,6-dihydro-1,3-diazocin-2-yl]benzo[k]phenanthridine?

2-[(7E)-8-dibenzofuran-3-yl-7-methyl-4-naphthalen-2-yl-5,6-dihydro-1,3-diazocin-2-yl]benzo[k]phenanthridine has a molecular weight of 641.77 g/mol, XLogP of 12.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(7E)-8-dibenzofuran-3-yl-7-methyl-4-naphthalen-2-yl-5,6-dihydro-1,3-diazocin-2-yl]benzo[k]phenanthridine is sourced from PubChem (CID 174296515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).