2-[4-(5,6-diisocyano-2-oxo-1,3-diphenyl-1,3,2λ5-benzodiazaphosphol-2-yl)phenyl]-2-oxo-1,3-diphenyl-1,3,2λ5-benzodiazaphosphole-5,6-dicarbonitrile

C46H28N8O2P2 — CID 58400019

About 2-[4-(5,6-diisocyano-2-oxo-1,3-diphenyl-1,3,2λ5-benzodiazaphosphol-2-yl)phenyl]-2-oxo-1,3-diphenyl-1,3,2λ5-benzodiazaphosphole-5,6-dicarbonitrile

2-[4-(5,6-diisocyano-2-oxo-1,3-diphenyl-1,3,2λ5-benzodiazaphosphol-2-yl)phenyl]-2-oxo-1,3-diphenyl-1,3,2λ5-benzodiazaphosphole-5,6-dicarbonitrile (PubChem CID 58400019) has the molecular formula C46H28N8O2P2 and a molecular weight of 786.73 g/mol. Its IUPAC name is 2-[4-(5,6-diisocyano-2-oxo-1,3-diphenyl-1,3,2λ5-benzodiazaphosphol-2-yl)phenyl]-2-oxo-1,3-diphenyl-1,3,2λ5-benzodiazaphosphole-5,6-dicarbonitrile.

Molecular Properties

• Compound Name: 2-[4-(5,6-diisocyano-2-oxo-1,3-diphenyl-1,3,2λ5-benzodiazaphosphol-2-yl)phenyl]-2-oxo-1,3-diphenyl-1,3,2λ5-benzodiazaphosphole-5,6-dicarbonitrile
• PubChem CID: 58400019
• Molecular Formula: C46H28N8O2P2
• Molecular Weight: 786.73 g/mol
• Exact Mass: 786.18
• IUPAC Name: 2-[4-(5,6-diisocyano-2-oxo-1,3-diphenyl-1,3,2λ5-benzodiazaphosphol-2-yl)phenyl]-2-oxo-1,3-diphenyl-1,3,2λ5-benzodiazaphosphole-5,6-dicarbonitrile
• SMILES: [C-]#[N+]c1cc2c(cc1[N+]#[C-])N(c1ccccc1)P(=O)(c1ccc(P3(=O)N(c4ccccc4)c4cc(C#N)c(C#N)cc4N3c3ccccc3)cc1)N2c1ccccc1
• InChI: InChI=1S/C46H28N8O2P2/c1-49-41-29-45-46(30-42(41)50-2)54(38-21-13-6-14-22-38)58(56,53(45)37-19-11-5-12-20-37)40-25-23-39(24-26-40)57(55)51(35-15-7-3-8-16-35)43-27-33(31-47)34(32-48)28-44(43)52(57)36-17-9-4-10-18-36/h3-30H
• InChIKey: SQQITXPSFVNWEA-UHFFFAOYSA-N
• XLogP: 12.15
• TPSA: 103.40 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.73
LogP ≤ 5	12.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 2-[4-(5,6-diisocyano-2-oxo-1,3-diphenyl-1,3,2λ5-benzodiazaphosphol-2-yl)phenyl]-2-oxo-1,3-diphenyl-1,3,2λ5-benzodiazaphosphole-5,6-dicarbonitrile?

The IUPAC name of 2-[4-(5,6-diisocyano-2-oxo-1,3-diphenyl-1,3,2λ5-benzodiazaphosphol-2-yl)phenyl]-2-oxo-1,3-diphenyl-1,3,2λ5-benzodiazaphosphole-5,6-dicarbonitrile (CID 58400019) is 2-[4-(5,6-diisocyano-2-oxo-1,3-diphenyl-1,3,2λ5-benzodiazaphosphol-2-yl)phenyl]-2-oxo-1,3-diphenyl-1,3,2λ5-benzodiazaphosphole-5,6-dicarbonitrile.

What is the SMILES notation for 2-[4-(5,6-diisocyano-2-oxo-1,3-diphenyl-1,3,2λ5-benzodiazaphosphol-2-yl)phenyl]-2-oxo-1,3-diphenyl-1,3,2λ5-benzodiazaphosphole-5,6-dicarbonitrile?

The canonical SMILES for 2-[4-(5,6-diisocyano-2-oxo-1,3-diphenyl-1,3,2λ5-benzodiazaphosphol-2-yl)phenyl]-2-oxo-1,3-diphenyl-1,3,2λ5-benzodiazaphosphole-5,6-dicarbonitrile is [C-]#[N+]c1cc2c(cc1[N+]#[C-])N(c1ccccc1)P(=O)(c1ccc(P3(=O)N(c4ccccc4)c4cc(C#N)c(C#N)cc4N3c3ccccc3)cc1)N2c1ccccc1.

What is the InChIKey of 2-[4-(5,6-diisocyano-2-oxo-1,3-diphenyl-1,3,2λ5-benzodiazaphosphol-2-yl)phenyl]-2-oxo-1,3-diphenyl-1,3,2λ5-benzodiazaphosphole-5,6-dicarbonitrile?

The InChIKey is SQQITXPSFVNWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N8O2P2/c1-49-41-29-45-46(30-42(41)50-2)54(38-21-13-6-14-22-38)58(56,53(45)37-19-11-5-12-20-37)40-25-23-39(24-26-40)57(55)51(35-15-7-3-8-16-35)43-27-33(31-47)34(32-48)28-44(43)52(57)36-17-9-4-10-18-36/h3-30H.

What are the key properties of 2-[4-(5,6-diisocyano-2-oxo-1,3-diphenyl-1,3,2λ5-benzodiazaphosphol-2-yl)phenyl]-2-oxo-1,3-diphenyl-1,3,2λ5-benzodiazaphosphole-5,6-dicarbonitrile?

2-[4-(5,6-diisocyano-2-oxo-1,3-diphenyl-1,3,2λ5-benzodiazaphosphol-2-yl)phenyl]-2-oxo-1,3-diphenyl-1,3,2λ5-benzodiazaphosphole-5,6-dicarbonitrile has a molecular weight of 786.73 g/mol, XLogP of 12.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(5,6-diisocyano-2-oxo-1,3-diphenyl-1,3,2λ5-benzodiazaphosphol-2-yl)phenyl]-2-oxo-1,3-diphenyl-1,3,2λ5-benzodiazaphosphole-5,6-dicarbonitrile is sourced from PubChem (CID 58400019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).