4-[4-(3,7-diphenylphenoxazin-10-yl)phenyl]-6-isocyano-1,1-diphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2-carbonitrile

C49H32N3OP — CID 165156151

About 4-[4-(3,7-diphenylphenoxazin-10-yl)phenyl]-6-isocyano-1,1-diphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2-carbonitrile

4-[4-(3,7-diphenylphenoxazin-10-yl)phenyl]-6-isocyano-1,1-diphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2-carbonitrile (PubChem CID 165156151) has the molecular formula C49H32N3OP and a molecular weight of 709.79 g/mol. Its IUPAC name is 4-[4-(3,7-diphenylphenoxazin-10-yl)phenyl]-6-isocyano-1,1-diphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2-carbonitrile.

Molecular Properties

• Compound Name: 4-[4-(3,7-diphenylphenoxazin-10-yl)phenyl]-6-isocyano-1,1-diphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2-carbonitrile
• PubChem CID: 165156151
• Molecular Formula: C49H32N3OP
• Molecular Weight: 709.79 g/mol
• Exact Mass: 709.23
• IUPAC Name: 4-[4-(3,7-diphenylphenoxazin-10-yl)phenyl]-6-isocyano-1,1-diphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2-carbonitrile
• SMILES: [C-]#[N+]C1=CC(c2ccc(N3c4ccc(-c5ccccc5)cc4Oc4cc(-c5ccccc5)ccc43)cc2)=CC(C#N)=P1(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C49H32N3OP/c1-51-49-33-40(30-44(34-50)54(49,42-18-10-4-11-19-42)43-20-12-5-13-21-43)37-22-26-41(27-23-37)52-45-28-24-38(35-14-6-2-7-15-35)31-47(45)53-48-32-39(25-29-46(48)52)36-16-8-3-9-17-36/h2-33H
• InChIKey: DATLWJLIZQWSQW-UHFFFAOYSA-N
• XLogP: 12.12
• TPSA: 40.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.79
LogP ≤ 5	12.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,7-diphenylphenoxazin-10-yl)phenyl]-6-isocyano-1,1-diphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2-carbonitrile?

The IUPAC name of 4-[4-(3,7-diphenylphenoxazin-10-yl)phenyl]-6-isocyano-1,1-diphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2-carbonitrile (CID 165156151) is 4-[4-(3,7-diphenylphenoxazin-10-yl)phenyl]-6-isocyano-1,1-diphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2-carbonitrile.

What is the SMILES notation for 4-[4-(3,7-diphenylphenoxazin-10-yl)phenyl]-6-isocyano-1,1-diphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2-carbonitrile?

The canonical SMILES for 4-[4-(3,7-diphenylphenoxazin-10-yl)phenyl]-6-isocyano-1,1-diphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2-carbonitrile is [C-]#[N+]C1=CC(c2ccc(N3c4ccc(-c5ccccc5)cc4Oc4cc(-c5ccccc5)ccc43)cc2)=CC(C#N)=P1(c1ccccc1)c1ccccc1.

What is the InChIKey of 4-[4-(3,7-diphenylphenoxazin-10-yl)phenyl]-6-isocyano-1,1-diphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2-carbonitrile?

The InChIKey is DATLWJLIZQWSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H32N3OP/c1-51-49-33-40(30-44(34-50)54(49,42-18-10-4-11-19-42)43-20-12-5-13-21-43)37-22-26-41(27-23-37)52-45-28-24-38(35-14-6-2-7-15-35)31-47(45)53-48-32-39(25-29-46(48)52)36-16-8-3-9-17-36/h2-33H.

What are the key properties of 4-[4-(3,7-diphenylphenoxazin-10-yl)phenyl]-6-isocyano-1,1-diphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2-carbonitrile?

4-[4-(3,7-diphenylphenoxazin-10-yl)phenyl]-6-isocyano-1,1-diphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2-carbonitrile has a molecular weight of 709.79 g/mol, XLogP of 12.12, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3,7-diphenylphenoxazin-10-yl)phenyl]-6-isocyano-1,1-diphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2-carbonitrile is sourced from PubChem (CID 165156151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).