benzenecarboximidoyl 4-[2-[2-(6-naphthalen-1-yl-9-phenylcarbazol-3-yl)phenyl]phenyl]benzenecarboximidate

C54H37N3O — CID 143952747

About benzenecarboximidoyl 4-[2-[2-(6-naphthalen-1-yl-9-phenylcarbazol-3-yl)phenyl]phenyl]benzenecarboximidate

benzenecarboximidoyl 4-[2-[2-(6-naphthalen-1-yl-9-phenylcarbazol-3-yl)phenyl]phenyl]benzenecarboximidate (PubChem CID 143952747) has the molecular formula C54H37N3O and a molecular weight of 743.91 g/mol. Its IUPAC name is benzenecarboximidoyl 4-[2-[2-(6-naphthalen-1-yl-9-phenylcarbazol-3-yl)phenyl]phenyl]benzenecarboximidate.

Molecular Properties

• Compound Name: benzenecarboximidoyl 4-[2-[2-(6-naphthalen-1-yl-9-phenylcarbazol-3-yl)phenyl]phenyl]benzenecarboximidate
• PubChem CID: 143952747
• Molecular Formula: C54H37N3O
• Molecular Weight: 743.91 g/mol
• Exact Mass: 743.29
• IUPAC Name: benzenecarboximidoyl 4-[2-[2-(6-naphthalen-1-yl-9-phenylcarbazol-3-yl)phenyl]phenyl]benzenecarboximidate
• SMILES: [H]/N=C(\O/C(=N/[H])c1ccccc1)c1ccc(-c2ccccc2-c2ccccc2-c2ccc3c(c2)c2cc(-c4cccc5ccccc45)ccc2n3-c2ccccc2)cc1
• InChI: InChI=1S/C54H37N3O/c55-53(38-15-3-1-4-16-38)58-54(56)39-28-26-37(27-29-39)44-21-9-11-23-47(44)48-24-12-10-22-46(48)41-31-33-52-50(35-41)49-34-40(45-25-13-17-36-14-7-8-20-43(36)45)30-32-51(49)57(52)42-18-5-2-6-19-42/h1-35,55-56H/b55-53+,56-54-
• InChIKey: JDRZQDMJFIZWMG-JNDKSHAASA-N
• XLogP: 13.97
• TPSA: 61.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.91
LogP ≤ 5	13.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzenecarboximidoyl 4-[2-[2-(6-naphthalen-1-yl-9-phenylcarbazol-3-yl)phenyl]phenyl]benzenecarboximidate?

The IUPAC name of benzenecarboximidoyl 4-[2-[2-(6-naphthalen-1-yl-9-phenylcarbazol-3-yl)phenyl]phenyl]benzenecarboximidate (CID 143952747) is benzenecarboximidoyl 4-[2-[2-(6-naphthalen-1-yl-9-phenylcarbazol-3-yl)phenyl]phenyl]benzenecarboximidate.

What is the SMILES notation for benzenecarboximidoyl 4-[2-[2-(6-naphthalen-1-yl-9-phenylcarbazol-3-yl)phenyl]phenyl]benzenecarboximidate?

The canonical SMILES for benzenecarboximidoyl 4-[2-[2-(6-naphthalen-1-yl-9-phenylcarbazol-3-yl)phenyl]phenyl]benzenecarboximidate is [H]/N=C(\O/C(=N/[H])c1ccccc1)c1ccc(-c2ccccc2-c2ccccc2-c2ccc3c(c2)c2cc(-c4cccc5ccccc45)ccc2n3-c2ccccc2)cc1.

What is the InChIKey of benzenecarboximidoyl 4-[2-[2-(6-naphthalen-1-yl-9-phenylcarbazol-3-yl)phenyl]phenyl]benzenecarboximidate?

The InChIKey is JDRZQDMJFIZWMG-JNDKSHAASA-N. The full InChI is InChI=1S/C54H37N3O/c55-53(38-15-3-1-4-16-38)58-54(56)39-28-26-37(27-29-39)44-21-9-11-23-47(44)48-24-12-10-22-46(48)41-31-33-52-50(35-41)49-34-40(45-25-13-17-36-14-7-8-20-43(36)45)30-32-51(49)57(52)42-18-5-2-6-19-42/h1-35,55-56H/b55-53+,56-54-.

What are the key properties of benzenecarboximidoyl 4-[2-[2-(6-naphthalen-1-yl-9-phenylcarbazol-3-yl)phenyl]phenyl]benzenecarboximidate?

benzenecarboximidoyl 4-[2-[2-(6-naphthalen-1-yl-9-phenylcarbazol-3-yl)phenyl]phenyl]benzenecarboximidate has a molecular weight of 743.91 g/mol, XLogP of 13.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for benzenecarboximidoyl 4-[2-[2-(6-naphthalen-1-yl-9-phenylcarbazol-3-yl)phenyl]phenyl]benzenecarboximidate is sourced from PubChem (CID 143952747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).