6-[4-[6-[4-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)oxyphenyl]-1,2,4,5-tetrazin-3-yl]phenoxy]benzo[c][2,1]benzoxaphosphinine 6-oxide

C38H24N4O6P2 — CID 163665563

About 6-[4-[6-[4-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)oxyphenyl]-1,2,4,5-tetrazin-3-yl]phenoxy]benzo[c][2,1]benzoxaphosphinine 6-oxide

6-[4-[6-[4-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)oxyphenyl]-1,2,4,5-tetrazin-3-yl]phenoxy]benzo[c][2,1]benzoxaphosphinine 6-oxide (PubChem CID 163665563) has the molecular formula C38H24N4O6P2 and a molecular weight of 694.58 g/mol. Its IUPAC name is 6-[4-[6-[4-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)oxyphenyl]-1,2,4,5-tetrazin-3-yl]phenoxy]benzo[c][2,1]benzoxaphosphinine 6-oxide.

Molecular Properties

• Compound Name: 6-[4-[6-[4-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)oxyphenyl]-1,2,4,5-tetrazin-3-yl]phenoxy]benzo[c][2,1]benzoxaphosphinine 6-oxide
• PubChem CID: 163665563
• Molecular Formula: C38H24N4O6P2
• Molecular Weight: 694.58 g/mol
• Exact Mass: 694.12
• IUPAC Name: 6-[4-[6-[4-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)oxyphenyl]-1,2,4,5-tetrazin-3-yl]phenoxy]benzo[c][2,1]benzoxaphosphinine 6-oxide
• SMILES: O=P1(Oc2ccc(-c3nnc(-c4ccc(OP5(=O)Oc6ccccc6-c6ccccc65)cc4)nn3)cc2)Oc2ccccc2-c2ccccc21
• InChI: InChI=1S/C38H24N4O6P2/c43-49(35-15-7-3-11-31(35)29-9-1-5-13-33(29)47-49)45-27-21-17-25(18-22-27)37-39-41-38(42-40-37)26-19-23-28(24-20-26)46-50(44)36-16-8-4-12-32(36)30-10-2-6-14-34(30)48-50/h1-24H
• InChIKey: IYDCLNNUEQDJDG-UHFFFAOYSA-N
• XLogP: 8.51
• TPSA: 122.62 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.58
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[6-[4-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)oxyphenyl]-1,2,4,5-tetrazin-3-yl]phenoxy]benzo[c][2,1]benzoxaphosphinine 6-oxide?

The IUPAC name of 6-[4-[6-[4-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)oxyphenyl]-1,2,4,5-tetrazin-3-yl]phenoxy]benzo[c][2,1]benzoxaphosphinine 6-oxide (CID 163665563) is 6-[4-[6-[4-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)oxyphenyl]-1,2,4,5-tetrazin-3-yl]phenoxy]benzo[c][2,1]benzoxaphosphinine 6-oxide.

What is the SMILES notation for 6-[4-[6-[4-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)oxyphenyl]-1,2,4,5-tetrazin-3-yl]phenoxy]benzo[c][2,1]benzoxaphosphinine 6-oxide?

The canonical SMILES for 6-[4-[6-[4-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)oxyphenyl]-1,2,4,5-tetrazin-3-yl]phenoxy]benzo[c][2,1]benzoxaphosphinine 6-oxide is O=P1(Oc2ccc(-c3nnc(-c4ccc(OP5(=O)Oc6ccccc6-c6ccccc65)cc4)nn3)cc2)Oc2ccccc2-c2ccccc21.

What is the InChIKey of 6-[4-[6-[4-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)oxyphenyl]-1,2,4,5-tetrazin-3-yl]phenoxy]benzo[c][2,1]benzoxaphosphinine 6-oxide?

The InChIKey is IYDCLNNUEQDJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H24N4O6P2/c43-49(35-15-7-3-11-31(35)29-9-1-5-13-33(29)47-49)45-27-21-17-25(18-22-27)37-39-41-38(42-40-37)26-19-23-28(24-20-26)46-50(44)36-16-8-4-12-32(36)30-10-2-6-14-34(30)48-50/h1-24H.

What are the key properties of 6-[4-[6-[4-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)oxyphenyl]-1,2,4,5-tetrazin-3-yl]phenoxy]benzo[c][2,1]benzoxaphosphinine 6-oxide?

6-[4-[6-[4-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)oxyphenyl]-1,2,4,5-tetrazin-3-yl]phenoxy]benzo[c][2,1]benzoxaphosphinine 6-oxide has a molecular weight of 694.58 g/mol, XLogP of 8.51, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[6-[4-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)oxyphenyl]-1,2,4,5-tetrazin-3-yl]phenoxy]benzo[c][2,1]benzoxaphosphinine 6-oxide is sourced from PubChem (CID 163665563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).