6-[4-[2-[4-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenyl]ethyl]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide

C38H28O4P2 — CID 145489714

About 6-[4-[2-[4-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenyl]ethyl]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide

6-[4-[2-[4-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenyl]ethyl]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide (PubChem CID 145489714) has the molecular formula C38H28O4P2 and a molecular weight of 610.59 g/mol. Its IUPAC name is 6-[4-[2-[4-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenyl]ethyl]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide.

Molecular Properties

• Compound Name: 6-[4-[2-[4-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenyl]ethyl]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide
• PubChem CID: 145489714
• Molecular Formula: C38H28O4P2
• Molecular Weight: 610.59 g/mol
• Exact Mass: 610.15
• IUPAC Name: 6-[4-[2-[4-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenyl]ethyl]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide
• SMILES: O=P1(c2ccc(CCc3ccc(P4(=O)Oc5ccccc5-c5ccccc54)cc3)cc2)Oc2ccccc2-c2ccccc21
• InChI: InChI=1S/C38H28O4P2/c39-43(37-15-7-3-11-33(37)31-9-1-5-13-35(31)41-43)29-23-19-27(20-24-29)17-18-28-21-25-30(26-22-28)44(40)38-16-8-4-12-34(38)32-10-2-6-14-36(32)42-44/h1-16,19-26H,17-18H2
• InChIKey: DIGZQWMCUZXXOL-UHFFFAOYSA-N
• XLogP: 8.05
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.59
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-[4-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenyl]ethyl]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide?

The IUPAC name of 6-[4-[2-[4-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenyl]ethyl]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide (CID 145489714) is 6-[4-[2-[4-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenyl]ethyl]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide.

What is the SMILES notation for 6-[4-[2-[4-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenyl]ethyl]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide?

The canonical SMILES for 6-[4-[2-[4-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenyl]ethyl]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide is O=P1(c2ccc(CCc3ccc(P4(=O)Oc5ccccc5-c5ccccc54)cc3)cc2)Oc2ccccc2-c2ccccc21.

What is the InChIKey of 6-[4-[2-[4-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenyl]ethyl]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide?

The InChIKey is DIGZQWMCUZXXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28O4P2/c39-43(37-15-7-3-11-33(37)31-9-1-5-13-35(31)41-43)29-23-19-27(20-24-29)17-18-28-21-25-30(26-22-28)44(40)38-16-8-4-12-34(38)32-10-2-6-14-36(32)42-44/h1-16,19-26H,17-18H2.

What are the key properties of 6-[4-[2-[4-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenyl]ethyl]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide?

6-[4-[2-[4-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenyl]ethyl]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide has a molecular weight of 610.59 g/mol, XLogP of 8.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[2-[4-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenyl]ethyl]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide is sourced from PubChem (CID 145489714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).