3-[14-(10-oxo-10-phenylphenoxaphosphinin-3-yl)-[1,4]benzoxazino[2,3-b]phenoxazin-7-yl]-10-phenylphenoxaphosphinine 10-oxide

C54H34N2O6P2 — CID 130396342

About 3-[14-(10-oxo-10-phenylphenoxaphosphinin-3-yl)-[1,4]benzoxazino[2,3-b]phenoxazin-7-yl]-10-phenylphenoxaphosphinine 10-oxide

3-[14-(10-oxo-10-phenylphenoxaphosphinin-3-yl)-[1,4]benzoxazino[2,3-b]phenoxazin-7-yl]-10-phenylphenoxaphosphinine 10-oxide (PubChem CID 130396342) has the molecular formula C54H34N2O6P2 and a molecular weight of 868.82 g/mol. Its IUPAC name is 3-[14-(10-oxo-10-phenylphenoxaphosphinin-3-yl)-[1,4]benzoxazino[2,3-b]phenoxazin-7-yl]-10-phenylphenoxaphosphinine 10-oxide.

Molecular Properties

• Compound Name: 3-[14-(10-oxo-10-phenylphenoxaphosphinin-3-yl)-[1,4]benzoxazino[2,3-b]phenoxazin-7-yl]-10-phenylphenoxaphosphinine 10-oxide
• PubChem CID: 130396342
• Molecular Formula: C54H34N2O6P2
• Molecular Weight: 868.82 g/mol
• Exact Mass: 868.19
• IUPAC Name: 3-[14-(10-oxo-10-phenylphenoxaphosphinin-3-yl)-[1,4]benzoxazino[2,3-b]phenoxazin-7-yl]-10-phenylphenoxaphosphinine 10-oxide
• SMILES: O=P1(c2ccccc2)c2ccccc2Oc2cc(-n3c4ccccc4oc4cc5c(cc43)oc3ccccc3n5-c3ccc4c(c3)Oc3ccccc3P4(=O)c3ccccc3)ccc21
• InChI: InChI=1S/C54H34N2O6P2/c57-63(37-15-3-1-4-16-37)51-25-13-11-23-45(51)61-49-31-35(27-29-53(49)63)55-39-19-7-9-21-43(39)59-47-34-42-48(33-41(47)55)60-44-22-10-8-20-40(44)56(42)36-28-30-54-50(32-36)62-46-24-12-14-26-52(46)64(54,58)38-17-5-2-6-18-38/h1-34H
• InChIKey: VXMVKDUQBJORAE-UHFFFAOYSA-N
• XLogP: 11.68
• TPSA: 88.74 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.82
LogP ≤ 5	11.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[14-(10-oxo-10-phenylphenoxaphosphinin-3-yl)-[1,4]benzoxazino[2,3-b]phenoxazin-7-yl]-10-phenylphenoxaphosphinine 10-oxide?

The IUPAC name of 3-[14-(10-oxo-10-phenylphenoxaphosphinin-3-yl)-[1,4]benzoxazino[2,3-b]phenoxazin-7-yl]-10-phenylphenoxaphosphinine 10-oxide (CID 130396342) is 3-[14-(10-oxo-10-phenylphenoxaphosphinin-3-yl)-[1,4]benzoxazino[2,3-b]phenoxazin-7-yl]-10-phenylphenoxaphosphinine 10-oxide.

What is the SMILES notation for 3-[14-(10-oxo-10-phenylphenoxaphosphinin-3-yl)-[1,4]benzoxazino[2,3-b]phenoxazin-7-yl]-10-phenylphenoxaphosphinine 10-oxide?

The canonical SMILES for 3-[14-(10-oxo-10-phenylphenoxaphosphinin-3-yl)-[1,4]benzoxazino[2,3-b]phenoxazin-7-yl]-10-phenylphenoxaphosphinine 10-oxide is O=P1(c2ccccc2)c2ccccc2Oc2cc(-n3c4ccccc4oc4cc5c(cc43)oc3ccccc3n5-c3ccc4c(c3)Oc3ccccc3P4(=O)c3ccccc3)ccc21.

What is the InChIKey of 3-[14-(10-oxo-10-phenylphenoxaphosphinin-3-yl)-[1,4]benzoxazino[2,3-b]phenoxazin-7-yl]-10-phenylphenoxaphosphinine 10-oxide?

The InChIKey is VXMVKDUQBJORAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34N2O6P2/c57-63(37-15-3-1-4-16-37)51-25-13-11-23-45(51)61-49-31-35(27-29-53(49)63)55-39-19-7-9-21-43(39)59-47-34-42-48(33-41(47)55)60-44-22-10-8-20-40(44)56(42)36-28-30-54-50(32-36)62-46-24-12-14-26-52(46)64(54,58)38-17-5-2-6-18-38/h1-34H.

What are the key properties of 3-[14-(10-oxo-10-phenylphenoxaphosphinin-3-yl)-[1,4]benzoxazino[2,3-b]phenoxazin-7-yl]-10-phenylphenoxaphosphinine 10-oxide?

3-[14-(10-oxo-10-phenylphenoxaphosphinin-3-yl)-[1,4]benzoxazino[2,3-b]phenoxazin-7-yl]-10-phenylphenoxaphosphinine 10-oxide has a molecular weight of 868.82 g/mol, XLogP of 11.68, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[14-(10-oxo-10-phenylphenoxaphosphinin-3-yl)-[1,4]benzoxazino[2,3-b]phenoxazin-7-yl]-10-phenylphenoxaphosphinine 10-oxide is sourced from PubChem (CID 130396342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).